[med-svn] [ecell] 12/14: New upstream version 4.1.2
Andreas Tille
tille at debian.org
Tue Dec 5 14:17:57 UTC 2017
This is an automated email from the git hooks/post-receive script.
tille pushed a commit to branch master
in repository ecell.
commit 893c88d47348b1416134e199fc8a41ae43a512bf
Author: Andreas Tille <tille at debian.org>
Date: Tue Dec 5 15:14:35 2017 +0100
New upstream version 4.1.2
---
.gitignore | 13 +
.gitmodules | 0
.travis.yml | 102 +
AUTHORS | 14 +
CMakeLists.txt | 73 +
Dockerfile | 11 +
LICENSE | 340 +
README.md | 197 +
appveyor.yml | 124 +
debian/README.Debian | 8 -
debian/changelog | 6 -
debian/compat | 1 -
debian/control | 62 -
debian/copyright | 11 -
debian/ecell-doc.dirs | 1 -
debian/ecell-doc.doc-base | 35 -
debian/ecell.dirs | 1 -
debian/ecell.docs | 2 -
debian/manpages | 1 -
debian/rules | 46 -
debian/source/format | 1 -
debian/watch | 3 -
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docs/index.html | 79 +
docs/javascripts/main.js | 1 +
docs/params.json | 7 +
docs/stylesheets/github-dark.css | 116 +
docs/stylesheets/github-light.css | 116 +
docs/stylesheets/normalize.css | 424 +
docs/stylesheets/print.css | 228 +
docs/stylesheets/stylesheet.css | 283 +
ecell4/CMakeLists.txt | 11 +
ecell4/bd/BDFactory.hpp | 119 +
ecell4/bd/BDPropagator.cpp | 304 +
ecell4/bd/BDPropagator.hpp | 152 +
ecell4/bd/BDSimulator.cpp | 54 +
ecell4/bd/BDSimulator.hpp | 128 +
ecell4/bd/BDWorld.hpp | 420 +
ecell4/bd/CMakeLists.txt | 20 +
ecell4/bd/functions3d.cpp | 154 +
ecell4/bd/functions3d.hpp | 57 +
ecell4/bd/samples/CMakeLists.txt | 2 +
ecell4/bd/samples/hardbody.cpp | 68 +
ecell4/bd/tests/BDSimulator_test.cpp | 61 +
ecell4/bd/tests/BDWorld_test.cpp | 41 +
ecell4/bd/tests/CMakeLists.txt | 16 +
ecell4/core/AABB.cpp | 46 +
ecell4/core/AABB.hpp | 96 +
ecell4/core/AABBSurface.cpp | 138 +
ecell4/core/AABBSurface.hpp | 105 +
ecell4/core/CMakeLists.txt | 63 +
ecell4/core/CompartmentSpace.cpp | 159 +
ecell4/core/CompartmentSpace.hpp | 261 +
ecell4/core/CompartmentSpaceHDF5Writer.hpp | 253 +
ecell4/core/Context.cpp | 791 +
ecell4/core/Context.hpp | 467 +
ecell4/core/Cylinder.cpp | 142 +
ecell4/core/Cylinder.hpp | 119 +
ecell4/core/Doxyfile | 1813 +
ecell4/core/DynamicPriorityQueue.hpp | 585 +
ecell4/core/EventScheduler.hpp | 168 +
ecell4/core/Identifier.hpp | 278 +
ecell4/core/Integer3.cpp | 65 +
ecell4/core/Integer3.hpp | 180 +
ecell4/core/InterfaceType.hpp | 53 +
ecell4/core/Journal.cpp | 83 +
ecell4/core/Journal.hpp | 106 +
ecell4/core/LatticeSpace.cpp | 86 +
ecell4/core/LatticeSpace.hpp | 280 +
ecell4/core/LatticeSpaceBase.cpp | 51 +
ecell4/core/LatticeSpaceBase.hpp | 250 +
ecell4/core/LatticeSpaceCellListImpl.cpp | 419 +
ecell4/core/LatticeSpaceCellListImpl.hpp | 742 +
ecell4/core/LatticeSpaceHDF5Writer.hpp | 320 +
ecell4/core/LatticeSpaceVectorImpl.cpp | 1088 +
ecell4/core/LatticeSpaceVectorImpl.hpp | 205 +
ecell4/core/Mesh.cpp | 150 +
ecell4/core/Mesh.hpp | 80 +
ecell4/core/Model.cpp | 68 +
ecell4/core/Model.hpp | 224 +
ecell4/core/ModelWrapper.hpp | 129 +
ecell4/core/MolecularType.hpp | 62 +
ecell4/core/NetfreeModel.cpp | 575 +
ecell4/core/NetfreeModel.hpp | 148 +
ecell4/core/NetworkModel.cpp | 258 +
ecell4/core/NetworkModel.hpp | 137 +
ecell4/core/OffLatticeSpace.cpp | 476 +
ecell4/core/OffLatticeSpace.hpp | 102 +
ecell4/core/Particle.hpp | 171 +
ecell4/core/ParticleSpace.cpp | 233 +
ecell4/core/ParticleSpace.hpp | 434 +
ecell4/core/ParticleSpaceCellListImpl.cpp | 346 +
ecell4/core/ParticleSpaceCellListImpl.hpp | 500 +
ecell4/core/ParticleSpaceHDF5Writer.hpp | 274 +
ecell4/core/PlanarSurface.cpp | 84 +
ecell4/core/PlanarSurface.hpp | 71 +
ecell4/core/RandomNumberGenerator.cpp | 121 +
ecell4/core/RandomNumberGenerator.hpp | 135 +
ecell4/core/ReactionRule.cpp | 107 +
ecell4/core/ReactionRule.hpp | 180 +
ecell4/core/Real3.cpp | 31 +
ecell4/core/Real3.hpp | 231 +
ecell4/core/Rod.cpp | 224 +
ecell4/core/Rod.hpp | 92 +
ecell4/core/SerialIDGenerator.hpp | 360 +
ecell4/core/Shape.hpp | 47 +
ecell4/core/Simulator.hpp | 83 +
ecell4/core/SimulatorBase.hpp | 250 +
ecell4/core/SimulatorFactory.hpp | 49 +
ecell4/core/Space.hpp | 248 +
ecell4/core/Species.cpp | 375 +
ecell4/core/Species.hpp | 193 +
ecell4/core/Sphere.cpp | 139 +
ecell4/core/Sphere.hpp | 96 +
ecell4/core/StructureType.hpp | 53 +
ecell4/core/SubvolumeSpace.cpp | 401 +
ecell4/core/SubvolumeSpace.hpp | 562 +
ecell4/core/SubvolumeSpaceHDF5Writer.hpp | 316 +
ecell4/core/UnitSpecies.cpp | 264 +
ecell4/core/UnitSpecies.hpp | 163 +
ecell4/core/VacantType.hpp | 53 +
ecell4/core/Voxel.hpp | 86 +
ecell4/core/VoxelPool.hpp | 435 +
ecell4/core/VoxelSpaceBase.cpp | 228 +
ecell4/core/VoxelSpaceBase.hpp | 86 +
ecell4/core/collision.cpp | 388 +
ecell4/core/collision.hpp | 105 +
ecell4/core/comparators.hpp | 95 +
ecell4/core/config.h.in | 31 +
ecell4/core/exceptions.hpp | 192 +
ecell4/core/extras.cpp | 133 +
ecell4/core/extras.hpp | 112 +
ecell4/core/functions.hpp | 116 +
ecell4/core/get_mapper_mf.hpp | 60 +
ecell4/core/hash.hpp | 29 +
ecell4/core/linear_algebra.hpp | 48 +
ecell4/core/observers.cpp | 629 +
ecell4/core/observers.hpp | 1096 +
ecell4/core/shape_operators.hpp | 441 +
ecell4/core/swap.hpp | 23 +
ecell4/core/tests/CMakeLists.txt | 19 +
ecell4/core/tests/CompartmentSpace_test.cpp | 68 +
ecell4/core/tests/EventScheduler_test.cpp | 19 +
ecell4/core/tests/LatticeSpace_test.cpp | 617 +
ecell4/core/tests/NetfreeModel_test.cpp | 256 +
ecell4/core/tests/NetworkModel_test.cpp | 106 +
ecell4/core/tests/OffLatticeSpace_test.cpp | 178 +
ecell4/core/tests/ParticleSpace_test.cpp | 150 +
ecell4/core/tests/RandomNumberGenerator_test.cpp | 49 +
ecell4/core/tests/ReactionRule_test.cpp | 298 +
ecell4/core/tests/Real3_test.cpp | 34 +
ecell4/core/tests/Shape_test.cpp | 89 +
ecell4/core/tests/Species_test.cpp | 102 +
ecell4/core/tests/SubvolumeSpace_test.cpp | 72 +
ecell4/core/tests/extras_test.cpp | 23 +
ecell4/core/tests/get_mapper_mf_test.cpp | 65 +
ecell4/core/types.hpp | 22 +
ecell4/egfrd/.gitignore | 63 +
ecell4/egfrd/.hgignore | 60 +
ecell4/egfrd/AUTHORS | 4 +
ecell4/egfrd/AnalyticalPair.hpp | 198 +
ecell4/egfrd/AnalyticalSingle.hpp | 109 +
ecell4/egfrd/BDPropagator.hpp | 423 +
ecell4/egfrd/BDSimulator.hpp | 253 +
ecell4/egfrd/CMakeLists.txt | 77 +
ecell4/egfrd/COPYING | 340 +
ecell4/egfrd/ChangeLog | 0
ecell4/egfrd/ConsoleAppender.cpp | 24 +
ecell4/egfrd/ConsoleAppender.hpp | 21 +
ecell4/egfrd/CylindricalBesselGenerator.cpp | 187 +
ecell4/egfrd/CylindricalBesselGenerator.hpp | 109 +
ecell4/egfrd/Defs.hpp | 29 +
ecell4/egfrd/Domain.hpp | 112 +
ecell4/egfrd/DomainFactory.hpp | 33 +
ecell4/egfrd/DomainID.hpp | 40 +
ecell4/egfrd/DomainUtils.hpp | 116 +
ecell4/egfrd/EGFRDSimulator.hpp | 4243 ++
ecell4/egfrd/FaceTriangle.hpp | 149 +
ecell4/egfrd/GreensFunction.hpp | 30 +
ecell4/egfrd/GreensFunction1DAbsAbs.cpp | 708 +
ecell4/egfrd/GreensFunction1DAbsAbs.hpp | 213 +
ecell4/egfrd/GreensFunction1DRadAbs.cpp | 703 +
ecell4/egfrd/GreensFunction1DRadAbs.hpp | 242 +
ecell4/egfrd/GreensFunction3D.cpp | 275 +
ecell4/egfrd/GreensFunction3D.hpp | 64 +
ecell4/egfrd/GreensFunction3DAbs.cpp | 890 +
ecell4/egfrd/GreensFunction3DAbs.hpp | 109 +
ecell4/egfrd/GreensFunction3DAbsSym.cpp | 411 +
ecell4/egfrd/GreensFunction3DAbsSym.hpp | 72 +
ecell4/egfrd/GreensFunction3DRadAbs.cpp | 2537 +
ecell4/egfrd/GreensFunction3DRadAbs.hpp | 298 +
ecell4/egfrd/GreensFunction3DRadAbsBase.cpp | 9 +
ecell4/egfrd/GreensFunction3DRadAbsBase.hpp | 23 +
ecell4/egfrd/GreensFunction3DRadInf.cpp | 807 +
ecell4/egfrd/GreensFunction3DRadInf.hpp | 122 +
ecell4/egfrd/GreensFunction3DSym.cpp | 152 +
ecell4/egfrd/GreensFunction3DSym.hpp | 66 +
ecell4/egfrd/HalfOrderBesselGenerator.hpp | 134 +
ecell4/egfrd/INSTALL | 75 +
ecell4/egfrd/Logger.cpp | 270 +
ecell4/egfrd/Logger.hpp | 163 +
ecell4/egfrd/MatrixSpace.hpp | 642 +
ecell4/egfrd/Multi.hpp | 531 +
ecell4/egfrd/NEWS | 0
ecell4/egfrd/NetworkRulesAdapter.hpp | 207 +
ecell4/egfrd/OldDefs.hpp | 46 +
ecell4/egfrd/Pair.hpp | 55 +
ecell4/egfrd/PairGreensFunction.cpp | 7 +
ecell4/egfrd/PairGreensFunction.hpp | 52 +
ecell4/egfrd/ParticleContainer.hpp | 140 +
ecell4/egfrd/ParticleContainerBase.hpp | 332 +
ecell4/egfrd/ParticleSimulator.hpp | 201 +
ecell4/egfrd/ParticleTraits.hpp | 153 +
ecell4/egfrd/Polygon.hpp | 215 +
ecell4/egfrd/README | 95 +
ecell4/egfrd/ReactionRecord.hpp | 137 +
ecell4/egfrd/ReactionRecorder.hpp | 16 +
ecell4/egfrd/ReactionRecorderWrapper.hpp | 134 +
ecell4/egfrd/ReactionRuleInfo.hpp | 112 +
ecell4/egfrd/Real3Type.hpp | 58 +
ecell4/egfrd/ShapedDomain.hpp | 31 +
ecell4/egfrd/Shell.hpp | 111 +
ecell4/egfrd/ShellID.hpp | 40 +
ecell4/egfrd/Single.hpp | 45 +
ecell4/egfrd/SphericalBesselGenerator.cpp | 271 +
ecell4/egfrd/SphericalBesselGenerator.hpp | 109 +
ecell4/egfrd/StlFileReader.hpp | 270 +
ecell4/egfrd/Transaction.hpp | 290 +
ecell4/egfrd/TriangleOperation.hpp | 187 +
ecell4/egfrd/VolumeClearer.hpp | 19 +
ecell4/egfrd/World.hpp | 1083 +
ecell4/egfrd/abstract_set.hpp | 91 +
ecell4/egfrd/compat.h | 47 +
ecell4/egfrd/config.h.in | 21 +
ecell4/egfrd/egfrd.hpp | 289 +
ecell4/egfrd/exceptions.hpp | 201 +
ecell4/egfrd/factorial.hpp | 443 +
ecell4/egfrd/filters.hpp | 74 +
ecell4/egfrd/findRoot.cpp | 51 +
ecell4/egfrd/findRoot.hpp | 12 +
ecell4/egfrd/freeFunctions.hpp | 436 +
ecell4/egfrd/funcSum.cpp | 154 +
ecell4/egfrd/funcSum.hpp | 20 +
ecell4/egfrd/generator.hpp | 555 +
ecell4/egfrd/geometry.hpp | 234 +
ecell4/egfrd/legacy/BDSimulator.hpp | 125 +
ecell4/egfrd/legacy/BasicNetworkRulesImpl.cpp | 59 +
ecell4/egfrd/legacy/BasicNetworkRulesImpl.hpp | 33 +
ecell4/egfrd/legacy/BasicReactionRecorderImpl.hpp | 24 +
ecell4/egfrd/legacy/Box.hpp | 369 +
ecell4/egfrd/legacy/CuboidalRegion.hpp | 62 +
ecell4/egfrd/legacy/Cylinder.hpp | 285 +
ecell4/egfrd/legacy/CylindricalSurface.hpp | 64 +
ecell4/egfrd/legacy/DynamicPriorityQueue.hpp | 578 +
ecell4/egfrd/legacy/EGFRDSimulatorFactory.hpp | 89 +
ecell4/egfrd/legacy/EventScheduler.hpp | 143 +
ecell4/egfrd/legacy/Identifier.hpp | 221 +
ecell4/egfrd/legacy/Makefile.am | 439 +
ecell4/egfrd/legacy/Model.cpp | 59 +
ecell4/egfrd/legacy/Model.hpp | 74 +
ecell4/egfrd/legacy/NetworkRules.cpp | 9 +
ecell4/egfrd/legacy/NetworkRules.hpp | 27 +
ecell4/egfrd/legacy/NetworkRulesWrapper.hpp | 129 +
ecell4/egfrd/legacy/ParticleID.hpp | 57 +
ecell4/egfrd/legacy/ParticleModel.cpp | 51 +
ecell4/egfrd/legacy/ParticleModel.hpp | 40 +
.../egfrd/legacy/ParticleSimulationStructure.hpp | 44 +
ecell4/egfrd/legacy/ParticleSimulatorFactory.hpp | 22 +
ecell4/egfrd/legacy/PlanarSurface.hpp | 71 +
ecell4/egfrd/legacy/Plane.hpp | 329 +
ecell4/egfrd/legacy/Point.hpp | 44 +
ecell4/egfrd/legacy/PyEventScheduler.hpp | 6 +
ecell4/egfrd/legacy/ReactionRule.hpp | 206 +
ecell4/egfrd/legacy/Region.hpp | 92 +
ecell4/egfrd/legacy/SerialIDGenerator.hpp | 306 +
ecell4/egfrd/legacy/Shape.hpp | 100 +
ecell4/egfrd/legacy/SpeciesInfo.hpp | 97 +
ecell4/egfrd/legacy/SpeciesType.cpp | 32 +
ecell4/egfrd/legacy/SpeciesType.hpp | 81 +
ecell4/egfrd/legacy/SpeciesTypeID.hpp | 57 +
ecell4/egfrd/legacy/Sphere.hpp | 184 +
ecell4/egfrd/legacy/SphericalSurface.hpp | 54 +
ecell4/egfrd/legacy/Structure.hpp | 114 +
ecell4/egfrd/legacy/StructureType.cpp | 32 +
ecell4/egfrd/legacy/StructureType.hpp | 79 +
ecell4/egfrd/legacy/StructureUtils.hpp | 111 +
ecell4/egfrd/legacy/Surface.hpp | 98 +
ecell4/egfrd/legacy/Vector3.hpp | 149 +
ecell4/egfrd/legacy/acinclude.m4 | 142 +
ecell4/egfrd/legacy/autogen.sh | 63 +
ecell4/egfrd/legacy/bessel.hpp | 7 +
ecell4/egfrd/legacy/configure.ac | 195 +
ecell4/egfrd/legacy/doc/Makefile.am | 30 +
ecell4/egfrd/legacy/doc/implementation_notes.tex | 382 +
ecell4/egfrd/legacy/doc/math/Pair2D.nb | 4923 ++
ecell4/egfrd/legacy/doc/math/PairSolution.nb | 1649 +
ecell4/egfrd/legacy/doc/math/bd.nb | 513 +
ecell4/egfrd/legacy/doc/math/falphasurv.nb | 794 +
ecell4/egfrd/legacy/doc/math/fppair.nb | 1942 +
ecell4/egfrd/legacy/doc/math/fppairsurv.nb | 3378 +
ecell4/egfrd/legacy/doc/math/fppairtheta.nb | 6096 ++
ecell4/egfrd/legacy/doc/math/hkmemo.nb | 2692 +
ecell4/egfrd/legacy/doc/math/onlysigma.nb | 2915 +
ecell4/egfrd/legacy/doc/math/p1fpmemo.nb | 409 +
ecell4/egfrd/legacy/doc/math/p_irr.nb | 1485 +
ecell4/egfrd/legacy/doc/math/p_rev.nb | 697 +
ecell4/egfrd/legacy/doc/math/pfree.nb | 590 +
ecell4/egfrd/legacy/doc/math/prt.nb | 1743 +
ecell4/egfrd/legacy/doc/math/psurvival.nb | 691 +
ecell4/egfrd/legacy/doc/math/rR.nb | 1012 +
ecell4/egfrd/legacy/doc/math/wosigma.nb | 2315 +
ecell4/egfrd/legacy/doc/p1_fp.tex | 94 +
ecell4/egfrd/legacy/doc/testing.txt | 107 +
ecell4/egfrd/legacy/greens_functions.cpp | 213 +
ecell4/egfrd/legacy/gui/renderParticles.py | 167 +
ecell4/egfrd/legacy/gui/vtk_particles.py | 148 +
ecell4/egfrd/legacy/m4/ac_prog_pdflatex.m4 | 22 +
ecell4/egfrd/legacy/m4/ax_boost_base.m4 | 248 +
ecell4/egfrd/legacy/misc/from_camel_case.sed | 114 +
ecell4/egfrd/legacy/misc/strip-spaces.hs | 247 +
ecell4/egfrd/legacy/misc/unroller.py | 29 +
ecell4/egfrd/legacy/peer/compat.h | 38 +
.../peer/converters/generator/from_python.hpp | 33 +
.../legacy/peer/converters/generator/to_python.hpp | 50 +
ecell4/egfrd/legacy/peer/converters/iterator.hpp | 16 +
.../legacy/peer/converters/iterator/to_python.hpp | 22 +
ecell4/egfrd/legacy/peer/converters/sequence.hpp | 72 +
.../peer/converters/sequence/from_python.hpp | 140 +
.../legacy/peer/converters/sequence/to_python.hpp | 75 +
ecell4/egfrd/legacy/peer/converters/tuple.hpp | 29 +
.../legacy/peer/converters/tuple/from_python.hpp | 100 +
.../legacy/peer/converters/tuple/to_python.hpp | 68 +
.../egfrd/legacy/peer/numpy/ndarray_converters.hpp | 179 +
.../legacy/peer/numpy/pyarray_backed_allocator.hpp | 171 +
.../egfrd/legacy/peer/numpy/scalar_converters.hpp | 83 +
ecell4/egfrd/legacy/peer/numpy/type_mappings.hpp | 65 +
.../legacy/peer/numpy/wrapped_multi_array.hpp | 243 +
ecell4/egfrd/legacy/peer/pickle_support.hpp | 85 +
ecell4/egfrd/legacy/peer/py_hash_support.hpp | 34 +
ecell4/egfrd/legacy/peer/set_indexing_suite.hpp | 88 +
.../legacy/peer/util/exception_translators.hpp | 37 +
ecell4/egfrd/legacy/peer/util/instance_holder.hpp | 148 +
ecell4/egfrd/legacy/peer/util/range_from_range.hpp | 124 +
.../peer/util/reference_accessor_wrapper.hpp | 24 +
ecell4/egfrd/legacy/peer/util/shared_const_ptr.hpp | 76 +
.../egfrd/legacy/peer/util/to_native_converter.hpp | 30 +
.../legacy/peer/util/to_python_converter_fun.hpp | 24 +
ecell4/egfrd/legacy/peer/utils.hpp | 9 +
.../peer/wrappers/exception/exception_wrapper.hpp | 223 +
.../peer/wrappers/generator/generator_wrapper.hpp | 177 +
.../wrappers/generator/pyiterator_generator.hpp | 73 +
.../peer/wrappers/iterator/pyseq_iterator.hpp | 60 +
.../wrappers/iterator/stl_iterator_wrapper.hpp | 159 +
.../peer/wrappers/range/pyiterable_range.hpp | 103 +
.../peer/wrappers/range/stl_container_wrapper.hpp | 317 +
ecell4/egfrd/legacy/pyGFRD.cpp | 127 +
ecell4/egfrd/legacy/samples/bd_propagator/test1.py | 122 +
ecell4/egfrd/legacy/samples/bd_propagator/test2.py | 191 +
.../egfrd/legacy/samples/bd_test/data/.empty-dir | 0
ecell4/egfrd/legacy/samples/bd_test/irr.py | 71 +
ecell4/egfrd/legacy/samples/benchmark/Makefile.am | 8 +
ecell4/egfrd/legacy/samples/benchmark/hardbody.cpp | 136 +
ecell4/egfrd/legacy/samples/dimer/dimer.py | 74 +
ecell4/egfrd/legacy/samples/dimer/dimer_cpp.py | 106 +
ecell4/egfrd/legacy/samples/hardbody/Makefile | 33 +
ecell4/egfrd/legacy/samples/hardbody/README | 26 +
ecell4/egfrd/legacy/samples/hardbody/plot.py | 173 +
ecell4/egfrd/legacy/samples/hardbody/run_all.py | 154 +
ecell4/egfrd/legacy/samples/hardbody/run_single.py | 151 +
ecell4/egfrd/legacy/samples/irreversible/Makefile | 31 +
ecell4/egfrd/legacy/samples/irreversible/README | 40 +
.../legacy/samples/irreversible/data/.empty-dir | 0
ecell4/egfrd/legacy/samples/irreversible/p_irr.py | 15 +
ecell4/egfrd/legacy/samples/irreversible/plot.py | 119 +
ecell4/egfrd/legacy/samples/irreversible/run.py | 93 +
ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_0.ecd | 62 +
ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-1.ecd | 63 +
ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-2.ecd | 63 +
ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-3.ecd | 62 +
ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-4.ecd | 62 +
ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-5.ecd | 61 +
ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-6.ecd | 61 +
ecell4/egfrd/legacy/samples/mapk/event_ratio.py | 32 +
ecell4/egfrd/legacy/samples/mapk/model1.em | 189 +
ecell4/egfrd/legacy/samples/mapk/model1.py | 151 +
ecell4/egfrd/legacy/samples/mapk/model2.em | 273 +
ecell4/egfrd/legacy/samples/mapk/model2.py | 172 +
ecell4/egfrd/legacy/samples/mapk/model3-conc.py | 193 +
ecell4/egfrd/legacy/samples/mapk/model3.em | 209 +
ecell4/egfrd/legacy/samples/mapk/model3.py | 187 +
.../egfrd/legacy/samples/mapk/model4-processive.em | 159 +
ecell4/egfrd/legacy/samples/mapk/model4.em | 210 +
ecell4/egfrd/legacy/samples/mapk/model4.py | 192 +
ecell4/egfrd/legacy/samples/mapk/model5.py | 196 +
ecell4/egfrd/legacy/samples/mapk/model6.py | 175 +
ecell4/egfrd/legacy/samples/mapk/plot_mean.py | 176 +
.../legacy/samples/mapk/plot_response_time.py | 270 +
ecell4/egfrd/legacy/samples/mapk/plot_ss.py | 527 +
ecell4/egfrd/legacy/samples/mapk/plot_ss2.py | 200 +
ecell4/egfrd/legacy/samples/mapk/plot_tc.py | 81 +
ecell4/egfrd/legacy/samples/mapk/rebind_ratio.py | 0
.../legacy/samples/mapk/rebind_ratio/Makefile | 129 +
.../legacy/samples/mapk/rebind_ratio/plot_hist.py | 253 +
.../legacy/samples/mapk/rebind_ratio/plot_ratio.py | 98 +
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readthedocs/installation.md | 170 +
readthedocs/old/Introduction.md | 293 +
readthedocs/old/Meso.md | 419 +
readthedocs/old/Spatiocyte.md | 859 +
readthedocs/old/WorldSimBasics.md | 202 +
readthedocs/old/license.md | 12 +
readthedocs/old/tutorials.md | 63 +
readthedocs/tutorials/tutorial1.rst | 194 +
readthedocs/tutorials/tutorial10.rst | 505 +
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requirements.txt | 5 +
873 files changed, 294054 insertions(+), 178 deletions(-)
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..25f9b0a
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,13 @@
+.DS_Store
+*~
+*.swp
+build
+*.pyo
+*.pyc
+.lock-waf_linux2_build
+*.cmake
+Makefile
+CMakeFiles
+*.so
+ecell4/*/tests/*.h5
+ecell4/*/tests/*_test
diff --git a/.gitmodules b/.gitmodules
new file mode 100644
index 0000000..e69de29
diff --git a/.travis.yml b/.travis.yml
new file mode 100644
index 0000000..c1422ed
--- /dev/null
+++ b/.travis.yml
@@ -0,0 +1,102 @@
+dist: trusty
+sudo: false
+language: cpp
+matrix:
+ include:
+ - os: linux
+ compiler: gcc
+ language: python
+ python: "2.7"
+ - os: linux
+ compiler: clang
+ language: python
+ python: "2.7"
+ - os: linux
+ compiler: gcc
+ language: python
+ python: "3.5"
+ - os: linux
+ compiler: clang
+ language: python
+ python: "3.5"
+ - os: osx
+ compiler: clang
+ env: TRAVIS_PYTHON_VERSION="2.7"
+ - os: osx
+ compiler: clang
+ env: TRAVIS_PYTHON_VERSION="3.5"
+
+addons:
+ apt:
+ sources:
+# - sourceline: 'ppa:mc3man/trusty-media'
+ - ubuntu-toolchain-r-test
+ packages:
+ - cmake
+ - clang
+ - libboost-dev
+ - libgsl0-dev
+ - libhdf5-serial-dev
+ - python-dev
+ - python3-dev
+ - python3
+ - python
+ - wget
+# - ffmpeg
+
+before_install:
+- if [ "$TRAVIS_OS_NAME" == "osx" ]; then
+ brew update; brew upgrade;
+ brew install gsl ffmpeg;
+ brew install homebrew/science/hdf5;
+ if [[ $TRAVIS_PYTHON_VERSION == 3* ]]; then
+ brew install python3;
+ which python3;
+ /usr/local/bin/python3 -V;
+ brew install freetype;
+ fi;
+ fi
+
+- which python
+- python -V
+
+- if [ "$TRAVIS_OS_NAME" == "linux" ]; then
+ mkdir ~/local;
+ wget https://bootstrap.pypa.io/get-pip.py;
+ python get-pip.py;
+ python -m pip install -U cython numpy matplotlib jupyter;
+ fi
+- if [ "$TRAVIS_OS_NAME" == "osx" ]; then
+ curl -O https://bootstrap.pypa.io/get-pip.py;
+ if [[ $TRAVIS_PYTHON_VERSION == 2* ]]; then
+ /usr/local/bin/python get-pip.py;
+ /usr/local/bin/python -m pip install -U cython numpy matplotlib jupyter;
+ fi;
+ if [[ $TRAVIS_PYTHON_VERSION == 3* ]]; then
+ /usr/local/bin/python3 get-pip.py;
+ /usr/local/bin/python3 -m pip install -U cython numpy matplotlib jupyter;
+ fi;
+ fi
+
+script:
+- if [ "$TRAVIS_OS_NAME" == "linux" ]; then
+ bash -c 'cmake -DCMAKE_INSTALL_PREFIX=~/local . && make && make test && make install';
+ rm CMakeCache.txt;
+ fi
+- if [ "$TRAVIS_OS_NAME" == "osx" ]; then
+ if [[ $TRAVIS_PYTHON_VERSION == 2* ]]; then
+ sudo bash -c 'cmake -DCMAKE_INSTALL_PREFIX=/usr/local -DPYTHON_EXECUTABLE:FILEPATH=/usr/local/bin/python . && make && make test && make install';
+ fi;
+ if [[ $TRAVIS_PYTHON_VERSION == 3* ]]; then
+ sudo bash -c 'cmake -DCMAKE_INSTALL_PREFIX=/usr/local -DPYTHON_EXECUTABLE:FILEPATH=/usr/local/bin/python3 . && make && make test && make install';
+ fi;
+ rm CMakeCache.txt;
+ fi
+
+notifications:
+ webhooks:
+ urls:
+ - http://dev.e-cell.org/ecell-bot/travis/notification
+ slack:
+ secure: kCN8PCrinRfaDFKn93TMrYY5LberBt8GHDHOtSbR7B1Zmo9Pr/uHxxqoXlu1g9XYxgs2lud/AKo0gKMu8n+QHWeAXaOwe8GSccEqBdilXDVp4fzO96jT2R82RYljQ2wAR5ug1YIACRq06mtFn6U7GRZRnpRI4VsEUFLJPljZ+UM=
+ slack: ecell-project:LvsPrINO4bNonZNTNw3IqMhV
diff --git a/AUTHORS b/AUTHORS
new file mode 100644
index 0000000..7e62afb
--- /dev/null
+++ b/AUTHORS
@@ -0,0 +1,14 @@
+AUTHORS
+=======
+
+This is a list of people who have made contributions to E-Cell System Version 4.
+People are listed alphabetically by surname.
+
+Naohiro Aota
+Kazunari Kaizu <kaizu at riken.jp>
+Suguru Kato
+Moriyoshi Koizumi
+Kozo Nishida <knishida at riken.jp>
+Naoki Nishida
+Yuki Sakamoto
+Koichi Takahashi <ktakahashi at riken.jp>
diff --git a/CMakeLists.txt b/CMakeLists.txt
new file mode 100644
index 0000000..03684aa
--- /dev/null
+++ b/CMakeLists.txt
@@ -0,0 +1,73 @@
+cmake_minimum_required(VERSION 2.6)
+# cmake_minimum_required(VERSION 3.0)
+project(ecell4)
+set(PROJECT_VERSION 4.1.2)
+
+if(ECELL4_ENABLE_PROFILING)
+ add_definitions(-pg -O0)
+ set(CMAKE_EXE_LINKER_FLAGS "-pg -O0 ${CMAKE_EXE_LINKER_FLAGS}")
+ set(CMAKE_SHARED_LINKER_FLAGS "-pg -O0 ${CMAKE_SHARED_LINKER_FLAGS}")
+ set(CMAKE_MODULE_LINKER_FLAGS "-pg -O0 ${CMAKE_MODULE_LINKER_FLAGS}")
+else(ECELL4_ENABLE_PROFILING)
+ add_definitions(-O2)
+ set(CMAKE_EXE_LINKER_FLAGS "-O2 ${CMAKE_EXE_LINKER_FLAGS}")
+ set(CMAKE_SHARED_LINKER_FLAGS "-O2 ${CMAKE_SHARED_LINKER_FLAGS}")
+ set(CMAKE_MODULE_LINKER_FLAGS "-O2 ${CMAKE_MODULE_LINKER_FLAGS}")
+endif(ECELL4_ENABLE_PROFILING)
+include_directories(${PROJECT_SOURCE_DIR})
+include_directories(${PROJECT_BINARY_DIR})
+enable_testing()
+
+find_package(VTK QUIET)
+if(VTK_FOUND)
+ include(${VTK_USE_FILE})
+ set(WITH_VTK 1)
+ set(HAVE_VTK 1)
+else()
+ set(WITH_VTK 0)
+endif()
+
+find_package(HDF5 COMPONENTS C CXX HL QUIET)
+if (HDF5_FOUND)
+ include_directories(${HDF5_INCLUDE_DIRS})
+ set(WITH_HDF5 1)
+else()
+ set(HDF5_LIBRARIES)
+ set(WITH_HDF5 0)
+endif()
+
+# find_package(Boost COMPONENTS regex)
+if(NOT Boost_FOUND)
+ find_package(Boost REQUIRED)
+else()
+ set(HAVE_BOOST_REGEX 1)
+endif()
+
+include_directories(${Boost_INCLUDE_DIRS})
+
+find_library(GSL_LIBRARIES gsl)
+find_library(GSL_CBLAS_LIBRARIES gslcblas)
+
+include(CheckIncludeFileCXX)
+# set(CMAKE_REQUIRED_INCLUDES "/usr/include")
+include(CheckCXXSourceCompiles)
+
+check_include_file_cxx(unordered_map HAVE_UNORDERED_MAP)
+check_cxx_source_compiles("#include <tr1/unordered_map>
+int main() { std::tr1::unordered_map<int, int> a, b(a); return 0; }"
+ HAVE_TR1_UNORDERED_MAP)
+check_include_file_cxx("boost/unordered_map.hpp" HAVE_BOOST_UNORDERED_MAP_HPP)
+
+check_cxx_source_compiles("#include <tr1/functional>
+int main() { std::tr1::hash<int>(); return 0; }"
+ HAVE_TR1_FUNCTIONAL)
+# check_include_file_cxx(functional HAVE_STD_HASH)
+check_cxx_source_compiles("#include <functional>
+int main() { std::hash<int>(); return 0; }"
+ HAVE_STD_HASH)
+check_include_file_cxx("boost/functional/hash.hpp" HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+
+include_directories(${CMAKE_BINARY_DIR})
+
+add_subdirectory(ecell4)
+add_subdirectory(python)
diff --git a/Dockerfile b/Dockerfile
new file mode 100644
index 0000000..7c5f4e4
--- /dev/null
+++ b/Dockerfile
@@ -0,0 +1,11 @@
+FROM jupyter/minimal-notebook
+
+USER root
+
+RUN apt-get update && apt-get install -y libav-tools
+
+USER jovyan
+
+RUN conda install -y matplotlib && pip install ecell && \
+ wget https://github.com/ecell/ecell4-notebooks/archive/master.zip && unzip master.zip && \
+ mv ecell4-notebooks-master/* ./ && rm -rf ecell4-notebooks-master master.zip
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..d6a9326
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,340 @@
+GNU GENERAL PUBLIC LICENSE
+ Version 2, June 1991
+
+ Copyright (C) 1989, 1991 Free Software Foundation, Inc., <http://fsf.org/>
+ 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
+ Everyone is permitted to copy and distribute verbatim copies
+ of this license document, but changing it is not allowed.
+
+ Preamble
+
+ The licenses for most software are designed to take away your
+freedom to share and change it. By contrast, the GNU General Public
+License is intended to guarantee your freedom to share and change free
+software--to make sure the software is free for all its users. This
+General Public License applies to most of the Free Software
+Foundation's software and to any other program whose authors commit to
+using it. (Some other Free Software Foundation software is covered by
+the GNU Lesser General Public License instead.) You can apply it to
+your programs, too.
+
+ When we speak of free software, we are referring to freedom, not
+price. Our General Public Licenses are designed to make sure that you
+have the freedom to distribute copies of free software (and charge for
+this service if you wish), that you receive source code or can get it
+if you want it, that you can change the software or use pieces of it
+in new free programs; and that you know you can do these things.
+
+ To protect your rights, we need to make restrictions that forbid
+anyone to deny you these rights or to ask you to surrender the rights.
+These restrictions translate to certain responsibilities for you if you
+distribute copies of the software, or if you modify it.
+
+ For example, if you distribute copies of such a program, whether
+gratis or for a fee, you must give the recipients all the rights that
+you have. You must make sure that they, too, receive or can get the
+source code. And you must show them these terms so they know their
+rights.
+
+ We protect your rights with two steps: (1) copyright the software, and
+(2) offer you this license which gives you legal permission to copy,
+distribute and/or modify the software.
+
+ Also, for each author's protection and ours, we want to make certain
+that everyone understands that there is no warranty for this free
+software. If the software is modified by someone else and passed on, we
+want its recipients to know that what they have is not the original, so
+that any problems introduced by others will not reflect on the original
+authors' reputations.
+
+ Finally, any free program is threatened constantly by software
+patents. We wish to avoid the danger that redistributors of a free
+program will individually obtain patent licenses, in effect making the
+program proprietary. To prevent this, we have made it clear that any
+patent must be licensed for everyone's free use or not licensed at all.
+
+ The precise terms and conditions for copying, distribution and
+modification follow.
+
+ GNU GENERAL PUBLIC LICENSE
+ TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
+
+ 0. This License applies to any program or other work which contains
+a notice placed by the copyright holder saying it may be distributed
+under the terms of this General Public License. The "Program", below,
+refers to any such program or work, and a "work based on the Program"
+means either the Program or any derivative work under copyright law:
+that is to say, a work containing the Program or a portion of it,
+either verbatim or with modifications and/or translated into another
+language. (Hereinafter, translation is included without limitation in
+the term "modification".) Each licensee is addressed as "you".
+
+Activities other than copying, distribution and modification are not
+covered by this License; they are outside its scope. The act of
+running the Program is not restricted, and the output from the Program
+is covered only if its contents constitute a work based on the
+Program (independent of having been made by running the Program).
+Whether that is true depends on what the Program does.
+
+ 1. You may copy and distribute verbatim copies of the Program's
+source code as you receive it, in any medium, provided that you
+conspicuously and appropriately publish on each copy an appropriate
+copyright notice and disclaimer of warranty; keep intact all the
+notices that refer to this License and to the absence of any warranty;
+and give any other recipients of the Program a copy of this License
+along with the Program.
+
+You may charge a fee for the physical act of transferring a copy, and
+you may at your option offer warranty protection in exchange for a fee.
+
+ 2. You may modify your copy or copies of the Program or any portion
+of it, thus forming a work based on the Program, and copy and
+distribute such modifications or work under the terms of Section 1
+above, provided that you also meet all of these conditions:
+
+ a) You must cause the modified files to carry prominent notices
+ stating that you changed the files and the date of any change.
+
+ b) You must cause any work that you distribute or publish, that in
+ whole or in part contains or is derived from the Program or any
+ part thereof, to be licensed as a whole at no charge to all third
+ parties under the terms of this License.
+
+ c) If the modified program normally reads commands interactively
+ when run, you must cause it, when started running for such
+ interactive use in the most ordinary way, to print or display an
+ announcement including an appropriate copyright notice and a
+ notice that there is no warranty (or else, saying that you provide
+ a warranty) and that users may redistribute the program under
+ these conditions, and telling the user how to view a copy of this
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+ does not normally print such an announcement, your work based on
+ the Program is not required to print an announcement.)
+
+These requirements apply to the modified work as a whole. If
+identifiable sections of that work are not derived from the Program,
+and can be reasonably considered independent and separate works in
+themselves, then this License, and its terms, do not apply to those
+sections when you distribute them as separate works. But when you
+distribute the same sections as part of a whole which is a work based
+on the Program, the distribution of the whole must be on the terms of
+this License, whose permissions for other licensees extend to the
+entire whole, and thus to each and every part regardless of who wrote it.
+
+Thus, it is not the intent of this section to claim rights or contest
+your rights to work written entirely by you; rather, the intent is to
+exercise the right to control the distribution of derivative or
+collective works based on the Program.
+
+In addition, mere aggregation of another work not based on the Program
+with the Program (or with a work based on the Program) on a volume of
+a storage or distribution medium does not bring the other work under
+the scope of this License.
+
+ 3. You may copy and distribute the Program (or a work based on it,
+under Section 2) in object code or executable form under the terms of
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+
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+
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+ received the program in object code or executable form with such
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+distribution of the source code, even though third parties are not
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+
+ 4. You may not copy, modify, sublicense, or distribute the Program
+except as expressly provided under this License. Any attempt
+otherwise to copy, modify, sublicense or distribute the Program is
+void, and will automatically terminate your rights under this License.
+However, parties who have received copies, or rights, from you under
+this License will not have their licenses terminated so long as such
+parties remain in full compliance.
+
+ 5. You are not required to accept this License, since you have not
+signed it. However, nothing else grants you permission to modify or
+distribute the Program or its derivative works. These actions are
+prohibited by law if you do not accept this License. Therefore, by
+modifying or distributing the Program (or any work based on the
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+all its terms and conditions for copying, distributing or modifying
+the Program or works based on it.
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+ 6. Each time you redistribute the Program (or any work based on the
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+You are not responsible for enforcing compliance by third parties to
+this License.
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+ 7. If, as a consequence of a court judgment or allegation of patent
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+conditions are imposed on you (whether by court order, agreement or
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+license would not permit royalty-free redistribution of the Program by
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+This section is intended to make thoroughly clear what is believed to
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+original copyright holder who places the Program under this License
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+the limitation as if written in the body of this License.
+
+ 9. The Free Software Foundation may publish revised and/or new versions
+of the General Public License from time to time. Such new versions will
+be similar in spirit to the present version, but may differ in detail to
+address new problems or concerns.
+
+Each version is given a distinguishing version number. If the Program
+specifies a version number of this License which applies to it and "any
+later version", you have the option of following the terms and conditions
+either of that version or of any later version published by the Free
+Software Foundation. If the Program does not specify a version number of
+this License, you may choose any version ever published by the Free Software
+Foundation.
+
+ 10. If you wish to incorporate parts of the Program into other free
+programs whose distribution conditions are different, write to the author
+to ask for permission. For software which is copyrighted by the Free
+Software Foundation, write to the Free Software Foundation; we sometimes
+make exceptions for this. Our decision will be guided by the two goals
+of preserving the free status of all derivatives of our free software and
+of promoting the sharing and reuse of software generally.
+
+ NO WARRANTY
+
+ 11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY
+FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN
+OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES
+PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED
+OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
+MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS
+TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE
+PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING,
+REPAIR OR CORRECTION.
+
+ 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
+WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
+REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES,
+INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING
+OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED
+TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY
+YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER
+PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
+POSSIBILITY OF SUCH DAMAGES.
+
+ END OF TERMS AND CONDITIONS
+
+ How to Apply These Terms to Your New Programs
+
+ If you develop a new program, and you want it to be of the greatest
+possible use to the public, the best way to achieve this is to make it
+free software which everyone can redistribute and change under these terms.
+
+ To do so, attach the following notices to the program. It is safest
+to attach them to the start of each source file to most effectively
+convey the exclusion of warranty; and each file should have at least
+the "copyright" line and a pointer to where the full notice is found.
+
+ {description}
+ Copyright (C) {year} {fullname}
+
+ This program is free software; you can redistribute it and/or modify
+ it under the terms of the GNU General Public License as published by
+ the Free Software Foundation; either version 2 of the License, or
+ (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU General Public License for more details.
+
+ You should have received a copy of the GNU General Public License along
+ with this program; if not, write to the Free Software Foundation, Inc.,
+ 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+Also add information on how to contact you by electronic and paper mail.
+
+If the program is interactive, make it output a short notice like this
+when it starts in an interactive mode:
+
+ Gnomovision version 69, Copyright (C) year name of author
+ Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
+ This is free software, and you are welcome to redistribute it
+ under certain conditions; type `show c' for details.
+
+The hypothetical commands `show w' and `show c' should show the appropriate
+parts of the General Public License. Of course, the commands you use may
+be called something other than `show w' and `show c'; they could even be
+mouse-clicks or menu items--whatever suits your program.
+
+You should also get your employer (if you work as a programmer) or your
+school, if any, to sign a "copyright disclaimer" for the program, if
+necessary. Here is a sample; alter the names:
+
+ Yoyodyne, Inc., hereby disclaims all copyright interest in the program
+ `Gnomovision' (which makes passes at compilers) written by James Hacker.
+
+ {signature of Ty Coon}, 1 April 1989
+ Ty Coon, President of Vice
+
+This General Public License does not permit incorporating your program into
+proprietary programs. If your program is a subroutine library, you may
+consider it more useful to permit linking proprietary applications with the
+library. If this is what you want to do, use the GNU Lesser General
+Public License instead of this License.
+
diff --git a/README.md b/README.md
new file mode 100644
index 0000000..cf1a942
--- /dev/null
+++ b/README.md
@@ -0,0 +1,197 @@
+E-Cell System version 4
+=======================
+
+[](https://travis-ci.org/ecell/ecell4)
+[](https://ci.appveyor.com/project/kaizu/ecell4)
+[](http://ecell4.readthedocs.org/en/latest/?badge=latest)
+[](https://pypi.python.org/pypi/ecell)
+[](https://github.com/ecell/ecell4/blob/master/licenses/LICENSE)
+[](https://ecell-project.herokuapp.com/)
+<!---[](https://ecell-project.herokuapp.com/)--->
+
+What is E-Cell System?
+----------------------
+
+E-Cell System is, a software platform for modeling, simulation and analysis of complex, heterogeneous and multi-scale systems like the cell.
+E-Cell has multi-algorithm, multi-timescale and multi-spatial-representation as its central feature.
+
+Installation and usage
+======================
+
+- [Installation](#installation)
+ - [Requirements](#requirements)
+ - [Windows](#windows)
+ - [Mac or Linux](#mac-or-linux)
+
+- [How to try E-Cell4 examples](#how-to-try-e-cell4-examples)
+
+- [Simple examples](#simple-examples)
+ - [A reversible binding reaction](#a-reversible-binding-reaction)
+ - [Particle tracking on a spherical surface](#particle-tracking-on-a-spherical-surface)
+
+- [Docker image for E-Cell4](#docker-image-for-e-cell4)
+
+Installation
+------------
+
+### Requirements
+
+#### Minimum requirements
+
+- Python (2.7 and 3.4, 3.5, 3.6 both major versions are supported [3.4 is supported only on Linux, Mac does not support 3.4 and 3.5])
+- pip (8.1 or later)
+- HDF5 (1.8.17, required only on **Windows**.)
+
+#### Optional requirements
+
+We strongly recommend that you run E-Cell4 with [Jupyter Notebook](http://jupyter.org/).
+Some E-Cell4 functions (for visualization, datastore) optionally depend on
+
+- matplotlib (**1.5.1** or later)
+- ffmpeg
+- pandas
+
+### Windows
+
+We recommend that you install [Miniconda](http://conda.pydata.org/miniconda.html) to manage Python packages.
+**Note that we do not support Python2.7 64bit for Windows.**
+
+- Install Miniconda for Windows from http://conda.pydata.org/miniconda.html
+- Run the following commands on command prompt
+
+ ```shell
+ conda install hdf5=1.8.17
+ conda install matplotlib notebook
+ pip install ecell
+ ```
+
+- (**Important**) E-Cell4 for Windows needs `HDF5` version **1.8.17**. If there's any problem, please run the following commands.
+
+ ```shell
+ conda uninstall hdf5
+ conda clean -a
+ conda install hdf5=1.8.17
+ ```
+
+If you use animated visualization with E-Cell4, please install [ffmpeg windows build](http://ffmpeg.zeranoe.com/builds/) and add its path to your **USER** PATH enviromental variable.
+
+### Mac or Linux
+
+We recommend that you install [Miniconda](http://conda.pydata.org/miniconda.html) to manage Python packages.
+After installing Miniconda, run the following commands in your terminal.
+
+(NOTICE for Mac users) We do not provide **Python3.5 whl for Mac**. Instead we provide **Python3.6 whl for Mac**. To use Python3.6 enviroment, please refer to http://conda.pydata.org/docs/py2or3.html . Continuum.io already offers Python3.6 conda packages.
+
+```shell
+# After installing Miniconda2 or Miniconda3 (Here we assume that you installed Miniconda3).
+~/miniconda2/bin/conda install matplotlib notebook
+
+# Download E-Cell4 whl file for your Python version from https://github.com/ecell/ecell4/releases before running this command.
+~/miniconda2/bin/pip install ecell
+
+# If you want animation support, install ffmpeg with homebrew
+brew install ffmpeg
+# or if you use Ubuntu Linux
+# apt install ffmpeg
+```
+
+How to try E-Cell4 examples
+---------------------------
+Here we download example notebooks from https://github.com/ecell/ecell4-notebooks and open it with Jupyter Notebook.
+
+### Windows
+Open powershell and run these commands.
+Here we assume that you installed Miniconda(Python3.5) to C:¥Miniconda3
+
+```shell
+cd C:¥Miniconda3¥Scripts
+wget https://github.com/ecell/ecell4-notebooks/archive/master.zip -OutFile master.zip
+Expand-Archive master.zip
+.¥jupyter-notebook.exe .¥master¥ecell4-notebooks-master¥
+```
+
+### Mac or Linux
+Here we assume that you installed Miniconda(Python3.5) to ~/miniconda3
+
+```shell
+wget https://github.com/ecell/ecell4-notebooks/archive/master.zip
+unzip master.zip
+cd ecell4-notebooks-master
+~/miniconda3/bin/jupyter-notebook
+```
+
+Simple examples
+---------------
+
+Here are two extremely simple examples, See http://ecell4.readthedocs.org for more details on running E-Cell4.
+
+```
+Python 2.7.6 (default, Mar 22 2014, 22:59:56)
+[GCC 4.8.2] on linux2
+Type "help", "copyright", "credits" or "license" for more information.
+>>> from ecell4.core import *
+>>> sp = Species("A.B.C")
+>>> print sp.serial()
+A.B.C
+>>>
+```
+
+### A reversible binding reaction
+
+```python
+%matplotlib inline
+import numpy
+from ecell4 import *
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+y = run_simulation(
+ numpy.linspace(0, 10, 100), {'A': 60, 'B': 60}, solver='ode')
+```
+
+
+
+### Particle tracking on a spherical surface
+
+```python
+%matplotlib inline
+from ecell4 import *
+
+with species_attributes():
+ A | {'D': '1', 'location': 'M'}
+
+surface = Sphere(ones() * 0.5, 0.5).surface()
+obs = FixedIntervalTrajectoryObserver(1e-4)
+run_simulation(
+ 0.4, y0={'A': 10}, structures={'M': surface},
+ solver='spatiocyte', observers=obs, return_type=None)
+
+viz.plot_trajectory(obs, interactive=False)
+```
+
+
+
+Docker image for E-Cell4
+----------------------------
+
+If you're familiar with Docker, the following commands should work in most cases:
+
+```shell
+docker pull ecell/ecell4
+docker run -d -p 8888:8888 ecell/ecell4 start-notebook.sh --NotebookApp.token=''
+```
+
+and open a web browser to `http://localhost:8888` .
+
+Our Docker image is based on **Minimal Jupyter Notebook Stack**. See https://github.com/jupyter/docker-stacks/tree/master/base-notebook or [Our Wiki page](https://github.com/ecell/ecell4/wiki/Security-in-the-Docker-Jupyter-notebook-server) for more details on the Docker command options.
+
+Licensing terms
+===============
+
+This product is licensed under the terms of the [GNU General Public License v2](https://github.com/ecell/ecell4/blob/master/licenses/LICENSE),
+See [NOTICE](https://github.com/ecell/ecell4/blob/master/licenses/NOTICE.txt) for the software included in this product.
+
+- Copyright (c) 2010-, RIKEN
+
+All rights reserved.
diff --git a/appveyor.yml b/appveyor.yml
new file mode 100644
index 0000000..4a264c1
--- /dev/null
+++ b/appveyor.yml
@@ -0,0 +1,124 @@
+#os: Visual Studio 2015
+
+environment:
+ global:
+ HDF_DIR: "C:/Program Files (x86)/HDF_Group/HDF5/1.8.17/lib"
+ BOOST_ROOT: C:\Libraries\boost
+
+ matrix:
+ - PYTHON: "C:\\Python27"
+ PYTHON_VERSION: "2.7.12"
+ PYTHON_ARCH: "32"
+
+ # - PYTHON: "C:\\Python27-x64"
+ # PYTHON_VERSION: "2.7.12"
+ # PYTHON_ARCH: "64"
+
+ - PYTHON: "C:\\Python35"
+ PYTHON_VERSION: "3.5.2"
+ PYTHON_ARCH: "32"
+
+ - PYTHON: "C:\\Python35-x64"
+ PYTHON_VERSION: "3.5.2"
+ PYTHON_ARCH: "64"
+
+ - PYTHON: "C:\\Python36"
+ PYTHON_VERSION: "3.6"
+ PYTHON_ARCH: "32"
+# VCVARSALL: "x86"
+
+ - PYTHON: "C:\\Python36-x64"
+ PYTHON_VERSION: "3.6"
+ PYTHON_ARCH: "64"
+# VCVARSALL: "x64"
+
+init:
+ - cmd: cmake --version
+
+install:
+ # install hdf5
+ - mkdir hdf5lib
+ - cd hdf5lib
+ - if "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "32" curl -LvkO https://anaconda.org/anaconda/hdf5/1.8.17/download/win-32/hdf5-1.8.17-vc9_0.tar.bz2
+ #- if "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "64" curl -LvkO https://anaconda.org/anaconda/hdf5/1.8.16/download/win-64/hdf5-1.8.16-vc9_0.tar.bz2
+ - if "%PYTHON_VERSION%" == "2.7.12" 7z x -y hdf5-1.8.17-vc9_0.tar.bz2
+ - if "%PYTHON_VERSION%" == "2.7.12" 7z x -y hdf5-1.8.17-vc9_0.tar
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "32" curl -LvkO https://anaconda.org/anaconda/hdf5/1.8.17/download/win-32/hdf5-1.8.17-vc14_0.tar.bz2
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "64" curl -LvkO https://anaconda.org/anaconda/hdf5/1.8.17/download/win-64/hdf5-1.8.17-vc14_0.tar.bz2
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" 7z x -y hdf5-1.8.17-vc14_0.tar.bz2
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" 7z x -y hdf5-1.8.17-vc14_0.tar
+ - mkdir "C:/Program Files (x86)/HDF_Group/HDF5/1.8.17"
+ - xcopy Library "C:/Program Files (x86)/HDF_Group/HDF5/1.8.17" /s /e /y
+ - cd ..
+
+ # install stdint
+ - if "%PYTHON_VERSION%" == "2.7.12" curl -O http://ftp.vector.co.jp/43/28/2114/stdint-20070624.zip
+ - if "%PYTHON_VERSION%" == "2.7.12" unzip stdint-20070624.zip
+
+ # install gsl for build_ext
+
+ - if "%PYTHON_VERSION%" == "2.7.12" curl -O http://r2d3.geldreich.net/downloads/gsl-1.13-windows-binaries.zip
+ - if "%PYTHON_VERSION%" == "2.7.12" unzip gsl-1.13-windows-binaries.zip
+ # - if "%PYTHON_VERSION%" == "2.7.12" cmake -G "Visual Studio 9 2008" -D CMAKE_CXX_FLAGS_RELEASE="/MD" -D CMAKE_CXX_FLAGS_DEBUG="/MDd" -D CMAKE_C_FLAGS_RELEASE="/MD" -D CMAKE_C_FLAGS_DEBUG="/MDd" .
+ # - if "%PYTHON_VERSION%" == "2.7.12" msbuild GSL.sln /p:Configuration=Release /toolsversion:3.5
+
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" git clone git://github.com/ampl/gsl.git
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" cd gsl
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "32" cmake -G "Visual Studio 14 2015" -D CMAKE_CXX_FLAGS_RELEASE="/MD" -D CMAKE_CXX_FLAGS_DEBUG="/MDd" -D CMAKE_C_FLAGS_RELEASE="/MD" -D CMAKE_C_FLAGS_DEBUG="/MDd" .
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "64" cmake -G "Visual Studio 14 2015 Win64" -D CMAKE_CXX_FLAGS_RELEASE="/MD" -D CMAKE_CXX_FLAGS_DEBUG="/MDd" -D CMAKE_C_FLAGS_RELEASE="/MD" -D CMAKE_C_FLAGS_DEBUG="/MDd" .
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" msbuild GSL.sln /p:Configuration=Release
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" cd ..
+
+ # - msbuild GSL.sln /p:Configuration=Release /v:d
+
+ - if "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "32" cmake -G "Visual Studio 9 2008" -D CMAKE_CXX_FLAGS_RELEASE="/MT" -D CMAKE_CXX_FLAGS_DEBUG="/MTd" -DBOOST_REGEX_LIBRARIES=C:/Libraries/boost/libs -DBoost_INCLUDE_DIR=C:/Libraries/boost -DGSL_INCLUDE_DIR=C:/projects/ecell4/gsl/include -DGSL_CBLAS_LIBRARIES=C:/projects/ecell4/gsl/lib -DGSL_LIBRARIES=C:/projects/ecell4/gsl/lib -DNO_SHARED:BOOL=1 .
+ # - if "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "64" "C:\Users\appveyor\AppData\Local\Programs\Common\Microsoft\Visual C++ for Python\9.0\vcvarsall.bat" amd64
+ # - if "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "64" cmake -G "Visual Studio 9 2008 Win64" -D CMAKE_C_COMPILER="C:/Users/appveyor/AppData/Local/Programs/Common/Microsoft/Visual C++ for Python/9.0/VC/bin/amd64/cl.exe" -D CMAKE_CXX_COMPILER="C:/Users/appveyor/AppData/Local/Programs/Common/Microsoft/Visual C++ for Python/9.0/VC/bin/amd64/cl.exe" -D CMAKE_CXX_FLAGS_RELEASE="/MT" -D CMAKE_CXX_FLAGS_DEBUG="/MTd" -DBOOST_REGEX_LIBRARIES=C:/Libraries/boost/libs -DBoost_INCLUDE_DIR= [...]
+ - if "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "64" cmake -G "Visual Studio 9 2008 Win64" -D CMAKE_CXX_FLAGS_RELEASE="/MT" -D CMAKE_CXX_FLAGS_DEBUG="/MTd" -DBOOST_REGEX_LIBRARIES=C:/Libraries/boost/libs -DBoost_INCLUDE_DIR=C:/Libraries/boost -DGSL_INCLUDE_DIR=C:/projects/ecell4/gsl/include -DGSL_CBLAS_LIBRARIES=C:/projects/ecell4/gsl/lib -DGSL_LIBRARIES=C:/projects/ecell4/gsl/lib -DNO_SHARED:BOOL=1 .
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "32" cmake -G "Visual Studio 14 2015" -D CMAKE_CXX_FLAGS_RELEASE="/MD" -D CMAKE_CXX_FLAGS_DEBUG="/MDd" -D CMAKE_C_FLAGS_DEBUG="/MDd" -DBoost_INCLUDE_DIR=C:/Libraries/boost -DGSL_INCLUDE_DIR=C:/projects/ecell4/gsl -DGSL_CBLAS_LIBRARIES=C:/projects/ecell4/gsl/Release -DGSL_LIBRARIES=C:/projects/ecell4/gsl/Release -DNO_SHARED:BOOL=1 .
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" if "%PYTHON_ARCH%" == "64" cmake -G "Visual Studio 14 2015 Win64" -D CMAKE_CXX_FLAGS_RELEASE="/MD" -D CMAKE_CXX_FLAGS_DEBUG="/MDd" -D CMAKE_C_FLAGS_DEBUG="/MDd" -DBoost_INCLUDE_DIR=C:/Libraries/boost -DGSL_INCLUDE_DIR=C:/projects/ecell4/gsl -DGSL_CBLAS_LIBRARIES=C:/projects/ecell4/gsl/Release -DGSL_LIBRARIES=C:/projects/ecell4/gsl/Release -DNO_SHARED:BOOL=1 .
+
+ # config.h
+ - cd ecell4/core
+ - type config.h
+ - cd ../egfrd
+ - type config.h
+ - cd ../..
+
+ # go into ecell4/python
+ - "SET PATH=%PYTHON%;%PYTHON%\\Scripts;%PATH%"
+ - "python --version"
+ - "python -c \"import struct; print(struct.calcsize('P') * 8)\""
+ - curl -O https://bootstrap.pypa.io/get-pip.py
+ - "python get-pip.py"
+ - if "%PYTHON_VERSION%" == "2.7.12" python -m pip install cython
+ # - if "%PYTHON_VERSION%" == "3.5.2" python -m pip install https://pypi.python.org/packages/cp35/C/Cython/Cython-0.23.4-cp35-none-win32.whl
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" python -m pip install Cython --install-option="--no-cython-compile"
+ - cd python
+ - ECHO "ls boost:"
+ - ps: "ls \"C:/Libraries/boost\""
+ - echo %CD%
+ - if "%PYTHON_VERSION%" == "2.7.12" python setup.py build_ext -I"C:\Program Files (x86)\HDF_Group\HDF5\1.8.17\include";C:/Libraries/boost;C:/projects/ecell4;C:/projects/ecell4/stdint-20070624;C:/projects/ecell4/gsl/include -LC:/projects/ecell4/gsl/lib;"C:\Program Files (x86)\HDF_Group\HDF5\1.8.17\lib"
+ - if NOT "%PYTHON_VERSION%" == "2.7.12" python setup.py build_ext -I"C:\Program Files (x86)\HDF_Group\HDF5\1.8.17\include";C:/Libraries/boost;C:/projects/ecell4/gsl -LC:/projects/ecell4/gsl/Release;"C:\Program Files (x86)\HDF_Group\HDF5\1.8.17\lib"
+ - "pip install wheel"
+ - "python setup.py bdist_wheel -v"
+ # - "pip install dist/ecell4-4.0.0b2-cp35-none-win32.whl"
+
+# test_script:
+# - "build.cmd %PYTHON%\\python.exe setup.py test"
+
+build: false
+
+branches:
+ only:
+ - master
+
+artifacts:
+ # bdist_wheel puts your built wheel in the dist directory
+ - path: python/dist/*
+
+notifications:
+ - provider: Slack
+ auth_token:
+ secure: xoxp-2152083718-2152083720-57117007011-a566bc1aa4
+ channel: '#github'
diff --git a/debian/README.Debian b/debian/README.Debian
deleted file mode 100644
index e2a6ce4..0000000
--- a/debian/README.Debian
+++ /dev/null
@@ -1,8 +0,0 @@
-ecell for Debian
-----------------
-
-The required python libraries for boochs are only available for python 2.2 at the time the package was created. Since python2.3 is usually parallel installed, I suggest to manually reset the link from /usr/bin/python to /usr/bin/python2.2 until the packages for 2.3 are avaialble.
-
-The package is not yet lintian-clean.
-
- -- Steffen Moeller <moeller at pzr.uni-rostock.de>, Wed, 10 Mar 2004 22:08:00 +0100
diff --git a/debian/changelog b/debian/changelog
deleted file mode 100644
index b77bce6..0000000
--- a/debian/changelog
+++ /dev/null
@@ -1,6 +0,0 @@
-ecell (3.2.2-1) UNRELEASED; urgency=low
-
- * Initial Release (Closes: #241195).
-
- -- Steffen Moeller <moeller at pzr.uni-rostock.de> Tue, 05 Dec 2017 15:12:07 +0100
-
diff --git a/debian/compat b/debian/compat
deleted file mode 100644
index ec63514..0000000
--- a/debian/compat
+++ /dev/null
@@ -1 +0,0 @@
-9
diff --git a/debian/control b/debian/control
deleted file mode 100644
index 9f342b8..0000000
--- a/debian/control
+++ /dev/null
@@ -1,62 +0,0 @@
-Source: ecell
-Maintainer: Debian Med Packaging Team <debian-med-packaging at lists.alioth.debian.org>
-Uploaders: Steffen Moeller <moeller at pzr.uni-rostock.de>
-Section: science
-Priority: optional
-Build-Depends: debhelper (>= 9),
- python-numpy,
- python-dev,
- python-gtk2,
- python-glade2,
- g++,
- libgsl0-dev,
- libboost-python-dev,
- automake,
- autoconf,
- libtool,
- python-gnome2,
- python-ply,
- expect,
- doxygen,
- graphviz,
- docbook-utils,
- ghostscript,
- docbook-to-man
-Standards-Version: 4.1.1
-Homepage: http://www.e-cell.org/
-
-Package: ecell
-Architecture: any
-Depends: ${shlibs:Depends},
- ${misc:Depends},
- libgsl0,
- libgnome2-0,
- python-numpy,
- python-glade2
-Recommends: ecell-doc
-Description: Concept and environment for constructing virtual cells on computers
- The E-Cell Project is an international research project aiming at
- developing necessary theoretical supports, technologies and software
- platforms to allow precise whole cell simulation.
- .
- The E-Cell System is an object-oriented software suite for modeling,
- simulation, and analysis of large scale complex systems such as
- biological cells, architected by Kouichi Takahashi and written by a team
- of developers.
- .
- The core part of the system, E-Cell Simulation Environment version 3,
- allows many components driven by multiple algorithms with different
- timescales to coexist.
- .
- E-Cell System consists of the following three major parts:
- * E-Cell Simulation Environment (or E-Cell SE)
- * E-Cell Modeling Environment (or E-Cell ME)
- * E-Cell Analysis Toolkit
- .
- This package contains all these parts, only the documentation is
- distributed separately.
-
-Package: ecell-doc
-Architecture: all
-Description: Documentation for ECell
- HTML docs as provided by the source package of E-Cell.
diff --git a/debian/copyright b/debian/copyright
deleted file mode 100644
index 72c10b1..0000000
--- a/debian/copyright
+++ /dev/null
@@ -1,11 +0,0 @@
-Format: http://www.debian.org/doc/packaging-manuals/copyright-format/1.0/
-Upstream-Name: E-Cell
-Source: https://github.com/ecell/ecell.github.com
-
-Files: *
-Copyright: © -2003 ???
-License: GPL
-
-Files: debian/*
-Copyright: © 2004 Steffen Moeller <moeller at debian.org>
-License: GPL
diff --git a/debian/ecell-doc.dirs b/debian/ecell-doc.dirs
deleted file mode 100644
index 0651069..0000000
--- a/debian/ecell-doc.dirs
+++ /dev/null
@@ -1 +0,0 @@
-/usr/share/doc/ecell
diff --git a/debian/ecell-doc.doc-base b/debian/ecell-doc.doc-base
deleted file mode 100644
index 4af00ad..0000000
--- a/debian/ecell-doc.doc-base
+++ /dev/null
@@ -1,35 +0,0 @@
-Document: refman
-Title: E-cell reference Manual
-Author: E-cell developers
-Abstract: Detailed description of the E-Cell API
-Section: Science/Biology
-
-Format: pdf
-Files: ecell-doc/usr/share/doc/ecell/refman/refman.pdf
-
-Format: HTML
-Index: /usr/share/doc/ecell/refman/html/index.html
-Files: /usr/share/doc/ecell/refman/html/*.html
-
-Format: latex
-Files: /usr/share/doc/ecell/refman/latex/*.latex
-
-Document: user-manual
-Title: E-cell user manual
-Author: E-cell developers
-Abstract: Guide to the E-cell system
-Section: Science/Biology
-
-Format: debiandoc-sgml
-Files: /usr/share/doc/ecell/user-manual/*.xml
-
-Format: postscript
-Files: /usr/share/doc/ecell/users-manual/ecell3-users-manual.ps
-
-Format: pdf
-Files: /usr/share/doc/ecell/users-manual/ecell3-users-manual.pdf
-
-Format: html
-Index: ecell-doc/usr/share/doc/ecell/users-manual/ecell3-users-manual/index.html
-Files: ecell-doc/usr/share/doc/ecell/users-manual/ecell3-users-manual/*.html
-
diff --git a/debian/ecell.dirs b/debian/ecell.dirs
deleted file mode 100644
index 74e4e23..0000000
--- a/debian/ecell.dirs
+++ /dev/null
@@ -1 +0,0 @@
-/usr
diff --git a/debian/ecell.docs b/debian/ecell.docs
deleted file mode 100644
index 50bd824..0000000
--- a/debian/ecell.docs
+++ /dev/null
@@ -1,2 +0,0 @@
-NEWS
-README
diff --git a/debian/manpages b/debian/manpages
deleted file mode 100644
index 70a80f7..0000000
--- a/debian/manpages
+++ /dev/null
@@ -1 +0,0 @@
-ecell.1
diff --git a/debian/rules b/debian/rules
deleted file mode 100755
index fe8c308..0000000
--- a/debian/rules
+++ /dev/null
@@ -1,46 +0,0 @@
-#!/usr/bin/make -f
-# -*- makefile -*-
-# Sample debian/rules that uses debhelper.
-# GNU copyright 1997 to 1999 by Joey Hess.
-#
-# Modified to make a template file for a multi-binary package with separated
-# build-arch and build-indep targets by Bill Allombert 2001
-
-# Uncomment this to turn on verbose mode.
-#export DH_VERBOSE=1
-
-DEB_HOST_GNU_TYPE ?= $(shell dpkg-architecture -qDEB_HOST_GNU_TYPE)
-DEB_BUILD_GNU_TYPE ?= $(shell dpkg-architecture -qDEB_BUILD_GNU_TYPE)
-
-CFLAGS += -Wall -g
-ifneq (,$(findstring noopt,$(DEB_BUILD_OPTIONS)))
- CFLAGS += -O0
-else
- CFLAGS += -O2
-endif
-ifeq (,$(findstring nostrip,$(DEB_BUILD_OPTIONS)))
- INSTALL_PROGRAM += -s
-endif
-
-
-%:
- dh $@
-
-override_dh_auto_configure:
- ./autogen.sh --enable-static=no --host=$(DEB_HOST_GNU_TYPE) --build=$(DEB_BUILD_GNU_TYPE) --prefix=/usr --mandir=\$${prefix}/share/man --infodir=\$${prefix}/share/info
- CFLAGS="$(CFLAGS)" ./configure --enable-static=no --host=$(DEB_HOST_GNU_TYPE) --build=$(DEB_BUILD_GNU_TYPE) --prefix=/usr --mandir=\$${prefix}/share/man --infodir=\$${prefix}/share/info
- #CFLAGS="$(CFLAGS)" ./configure --disable-gtk --host=$(DEB_HOST_GNU_TYPE) --build=$(DEB_BUILD_GNU_TYPE) --prefix=/usr --mandir=\$${prefix}/share/man --infodir=\$${prefix}/share/info
-
-
-override_dh_auto_build:
- $(MAKE) doc
- docbook-to-man ecell.sgml > ecell.1
- mkdir -p $(CURDIR)/debian/ecell/usr/share/man/man1
- for i in dmcompile ecell3-em2eml ecell3-python ecell3-session-manager gecell3-session dmgen ecell3-eml2em ecell3-sbml2eml eri2eml rd2dm ecell3-dmc ecell3-model-editor ecell3-session gecell toollauncher; do (cd $(CURDIR)/debian/ecell/usr/share/man/man1 && ln -sf ecell.1 $$i.1); done
-### $(MAKE)
-
-override_dh_clean:
- dh_clean
- #[ -f Makefile ] && $(MAKE) clean
- #[ -f doc/Makefile ] && $(MAKE) -C doc clean
-
diff --git a/debian/source/format b/debian/source/format
deleted file mode 100644
index 163aaf8..0000000
--- a/debian/source/format
+++ /dev/null
@@ -1 +0,0 @@
-3.0 (quilt)
diff --git a/debian/watch b/debian/watch
deleted file mode 100644
index 0000490..0000000
--- a/debian/watch
+++ /dev/null
@@ -1,3 +0,0 @@
-version=4
-
-https://github.com/ecell/ecell4/tags .*/v at ANY_VERSION@@ARCHIVE_EXT@
diff --git a/docs/images/attractors.png b/docs/images/attractors.png
new file mode 100755
index 0000000..98e58b5
Binary files /dev/null and b/docs/images/attractors.png differ
diff --git a/docs/images/body-bg.png b/docs/images/body-bg.png
new file mode 100755
index 0000000..5e8c4c2
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diff --git a/docs/images/drosophila.png b/docs/images/drosophila.png
new file mode 100755
index 0000000..e68ec30
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diff --git a/docs/images/favicon.ico b/docs/images/favicon.ico
new file mode 100755
index 0000000..a3ced82
Binary files /dev/null and b/docs/images/favicon.ico differ
diff --git a/docs/images/gillespie.png b/docs/images/gillespie.png
new file mode 100755
index 0000000..e18c92a
Binary files /dev/null and b/docs/images/gillespie.png differ
diff --git a/docs/images/highlight-bg.jpg b/docs/images/highlight-bg.jpg
new file mode 100755
index 0000000..355e089
Binary files /dev/null and b/docs/images/highlight-bg.jpg differ
diff --git a/docs/images/hr.png b/docs/images/hr.png
new file mode 100755
index 0000000..d32f689
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diff --git a/docs/images/minde.gif b/docs/images/minde.gif
new file mode 100755
index 0000000..d794f62
Binary files /dev/null and b/docs/images/minde.gif differ
diff --git a/docs/images/octocat-icon.png b/docs/images/octocat-icon.png
new file mode 100755
index 0000000..2406608
Binary files /dev/null and b/docs/images/octocat-icon.png differ
diff --git a/docs/images/tar-gz-icon.png b/docs/images/tar-gz-icon.png
new file mode 100755
index 0000000..502e67d
Binary files /dev/null and b/docs/images/tar-gz-icon.png differ
diff --git a/docs/images/zip-icon.png b/docs/images/zip-icon.png
new file mode 100755
index 0000000..732aced
Binary files /dev/null and b/docs/images/zip-icon.png differ
diff --git a/docs/index.html b/docs/index.html
new file mode 100755
index 0000000..94c659d
--- /dev/null
+++ b/docs/index.html
@@ -0,0 +1,79 @@
+<!DOCTYPE html>
+<html lang="en-us">
+ <head>
+ <meta charset="UTF-8">
+ <title>ecell4</title>
+ <meta name="viewport" content="width=device-width, initial-scale=1">
+ <link rel="stylesheet" type="text/css" href="stylesheets/normalize.css" media="screen">
+ <link href='https://fonts.googleapis.com/css?family=Open+Sans:400,700' rel='stylesheet' type='text/css'>
+ <link rel="stylesheet" type="text/css" href="stylesheets/stylesheet.css" media="screen">
+ <link rel="stylesheet" type="text/css" href="stylesheets/github-light.css" media="screen">
+ <link rel="shortcut icon" href="images/favicon.ico">
+ </head>
+ <body>
+ <section class="page-header">
+ <h1 class="project-name">E-Cell System version 4</h1>
+ <h2 class="project-tagline">A multi-algorithm, multi-timescale, multi-spatial-representation biochemical simulation environment</h2>
+ <a href="https://github.com/ecell/ecell4#installation" class="btn">Installation</a>
+ <a href="http://mybinder.org/repo/ecell/ecell4-notebooks" class="btn">Run without installing</a>
+ <a href="http://ecell4.readthedocs.io/en/latest/" class="btn">Documentation</a>
+ </section>
+
+ <section class="main-content">
+ <h1>
+<a id="hello-e-cell4" class="anchor" href="#hello-e-cell4" aria-hidden="true"><span aria-hidden="true" class="octicon octicon-link"></span></a>Hello E-Cell4</h1>
+
+<p>E-Cell System is a software platform for modeling, simulation and analysis of complex, heterogeneous and multi-scale systems like the cell.</p>
+
+<div class="highlight highlight-source-python"><pre><span class="pl-k">from</span> ecell4 <span class="pl-k">import</span> <span class="pl-k">*</span>
+
+<span class="pl-k">with</span> reaction_rules():
+ <span class="pl-c1">A</span> <span class="pl-k">+</span> <span class="pl-c1">B</span> <span class="pl-k">==</span> <span class="pl-c1">C</span> <span class="pl-k">|</span> (<span class="pl-c1">0.01</span>, <span class="pl-c1">0.3</span>)
+
+run_simulation(<span class="pl-c1">10</span>, {<span class="pl-s"><span class="pl-pds">'</span>A<span class="pl-pds">'</span></span>: <span class="pl-c1">60</span>, <span class="pl-s"><span class="pl-pds">'</span>B<span class="pl-pds">'</span></span>: <span class="pl-c1">60</span>}, <span class="pl-v">solver</span><span class="pl-k">=</span><span class="pl-s"><span class="pl-pds">'</span>gillespie<span class="pl-pds">'</span></span>)</pre></div>
+
+<div style="text-align: center"><img src="images/gillespie.png" alt="gillespie"></div>
+
+<h1>
+<a id="features" class="anchor" href="#features" aria-hidden="true"><span aria-hidden="true" class="octicon octicon-link"></span></a>Features</h1>
+
+<div id="subfeatures" style="width: 100%">
+ <div id="subfeature1" class="feature-tile"><h3 style="text-align: left">Single particle simulations</h3><p style="font-size: 0.8em">This is a description about feature1. <a href="http://gfrd.org">The enhanced Green's Function Reaction Dynamics (eGFRD) method</a>, <a href="http://spatiocyte.org">Spatiocyte</a>, and the Reaction Brownian Dynamics (RBD) method.</p></div>
+ <div id="subfeature2" class="feature-tile"><h3 style="text-align: left">Multi-algorithm support</h3><p style="font-size: 0.85em">This is a description about feature2.</p></div>
+ <div id="subfeature3" class="feature-tile"><h3 style="text-align: left">Rule-based modeling</h3><p style="font-size: 0.85em">This is a description about feature3.</p></div>
+ <div id="subfeature4" class="feature-tile"><h3 style="text-align: left">Python programmable</h3><p style="font-size: 0.85em">This is a description about feature4.</p></div>
+ <div id="subfeature5" class="feature-tile"><h3 style="text-align: left">Interactive visualizations on Jupyter Notebook</h3><p style="font-size: 0.85em">This is a description about feature5.</p></div>
+ <div id="subfeature6" class="feature-tile"><h3 style="text-align: left">Bioinformatics integration</h3><p style="font-size: 0.85em">Garuda gadget, data source, etc.</p></div>
+ <div style="clear: both"></div>
+</div>
+
+<h1>
+<a id="examples" class="anchor" href="#examples" aria-hidden="true"><span aria-hidden="true" class="octicon octicon-link"></span></a>Examples</h1>
+<div id="subexamples" style="width: 100%">
+ <div id="subexample1" class="example-tile"><p style="font-size: 0.9em"><a href="https://github.com/ecell/ecell4-notebooks/blob/master/Examples/Drosophila%20Circadian%20Clock.ipynb"><img src="images/drosophila.png" alt="attractors" style="height: 18em"></a></p></div>
+ <div id="subexample2" class="example-tile"><p style="font-size: 0.9em"><a href="https://github.com/ecell/ecell4-notebooks/blob/master/Examples/MinDE%20System%20with%20Spatiocyte%20Simulator.ipynb"><img src="images/minde.gif" alt="minde" style="height: 18em"></a></p></div>
+ <div id="subexample3" class="example-tile"><p style="font-size: 0.9em">This is a screenshot about example3.</p><div style="text-align: center"><a href="">notebook</a></div></div>
+ <div id="subexample4" class="example-tile"><p style="font-size: 0.9em"><a href="https://github.com/ecell/ecell4-notebooks/blob/master/Examples/Attractors.ipynb"><img src="images/attractors.png" alt="attractors" style="height: 18em"></a></p></div>
+ <div style="clear: both"></div>
+</div>
+<p style="text-align: center">For more tutorials and examples, see <a href="http://ecell4.readthedocs.io/">http://ecell4.readthedocs.io/</a>.</p>
+
+<!-- <h3><a id="help" class="anchor" href="#help" aria-hidden="true"><span aria-hidden="true" class="octicon octicon-link"></span></a><a href="https://gitter.im/ecell/ecell4">Help</a></h3> -->
+
+<h2>
+<a id="license" class="anchor" href="#license" aria-hidden="true"><span aria-hidden="true" class="octicon octicon-link"></span></a>License</h2>
+
+<p>This project is licensed under the terms of the GNU General Public License v2. See <a href="https://github.com/ecell/ecell4#licensing-terms">LICENSE</a>.</p>
+<div style="text-align: center"><img src="https://upload.wikimedia.org/wikipedia/en/d/dc/RIKEN_logo.gif" alt="RIKEN_logo" height=120px>
+<!-- <img src="https://upload.wikimedia.org/wikipedia/commons/c/c3/Keio_Logo.jpg" alt="Keio_Logo" height=120px> --></div>
+
+ <footer class="site-footer">
+ <span class="site-footer-owner"><a href="https://github.com/ecell/ecell4">E-Cell System version 4</a> is maintained by <a href="https://github.com/ecell">ecell</a>.</span>
+
+ <span class="site-footer-credits">This page was generated by <a href="https://pages.github.com">GitHub Pages</a> using the <a href="https://github.com/jasonlong/cayman-theme">Cayman theme</a> by <a href="https://twitter.com/jasonlong">Jason Long</a>.</span>
+ </footer>
+
+ </section>
+
+ </body>
+</html>
diff --git a/docs/javascripts/main.js b/docs/javascripts/main.js
new file mode 100755
index 0000000..d8135d3
--- /dev/null
+++ b/docs/javascripts/main.js
@@ -0,0 +1 @@
+console.log('This would be the main JS file.');
diff --git a/docs/params.json b/docs/params.json
new file mode 100755
index 0000000..393c8d2
--- /dev/null
+++ b/docs/params.json
@@ -0,0 +1,7 @@
+{
+ "name": "E-Cell System version 4",
+ "tagline": "A multi-algorithm, multi-timescale, multi-spatial-representation biochemical simulation environment",
+ "body": "# Hello E-Cell4\r\n\r\nE-Cell System is, a software platform for modeling, simulation and analysis of complex, heterogeneous and multi-scale systems like the cell.\r\n\r\n```python\r\nfrom ecell4 import *\r\n\r\nwith reaction_rules():\r\n A + B == C | (0.01, 0.3)\r\n\r\nrun_simulation(10, {'A': 60, 'B': 60}, solver='gillespie')\r\n```\r\n\r\n\r\n\r\n# Features\r\n\r\n# Examples\r\n [...]
+ "google": "",
+ "note": "Don't delete this file! It's used internally to help with page regeneration."
+}
\ No newline at end of file
diff --git a/docs/stylesheets/github-dark.css b/docs/stylesheets/github-dark.css
new file mode 100755
index 0000000..0c393bf
--- /dev/null
+++ b/docs/stylesheets/github-dark.css
@@ -0,0 +1,116 @@
+/*
+ Copyright 2014 GitHub Inc.
+
+ Licensed under the Apache License, Version 2.0 (the "License");
+ you may not use this file except in compliance with the License.
+ You may obtain a copy of the License at
+
+ http://www.apache.org/licenses/LICENSE-2.0
+
+ Unless required by applicable law or agreed to in writing, software
+ distributed under the License is distributed on an "AS IS" BASIS,
+ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ See the License for the specific language governing permissions and
+ limitations under the License.
+
+*/
+
+.pl-c /* comment */ {
+ color: #969896;
+}
+
+.pl-c1 /* constant, markup.raw, meta.diff.header, meta.module-reference, meta.property-name, support, support.constant, support.variable, variable.other.constant */,
+.pl-s .pl-v /* string variable */ {
+ color: #0099cd;
+}
+
+.pl-e /* entity */,
+.pl-en /* entity.name */ {
+ color: #9774cb;
+}
+
+.pl-s .pl-s1 /* string source */,
+.pl-smi /* storage.modifier.import, storage.modifier.package, storage.type.java, variable.other, variable.parameter.function */ {
+ color: #ddd;
+}
+
+.pl-ent /* entity.name.tag */ {
+ color: #7bcc72;
+}
+
+.pl-k /* keyword, storage, storage.type */ {
+ color: #cc2372;
+}
+
+.pl-pds /* punctuation.definition.string, string.regexp.character-class */,
+.pl-s /* string */,
+.pl-s .pl-pse .pl-s1 /* string punctuation.section.embedded source */,
+.pl-sr /* string.regexp */,
+.pl-sr .pl-cce /* string.regexp constant.character.escape */,
+.pl-sr .pl-sra /* string.regexp string.regexp.arbitrary-repitition */,
+.pl-sr .pl-sre /* string.regexp source.ruby.embedded */ {
+ color: #3c66e2;
+}
+
+.pl-v /* variable */ {
+ color: #fb8764;
+}
+
+.pl-id /* invalid.deprecated */ {
+ color: #e63525;
+}
+
+.pl-ii /* invalid.illegal */ {
+ background-color: #e63525;
+ color: #f8f8f8;
+}
+
+.pl-sr .pl-cce /* string.regexp constant.character.escape */ {
+ color: #7bcc72;
+ font-weight: bold;
+}
+
+.pl-ml /* markup.list */ {
+ color: #c26b2b;
+}
+
+.pl-mh /* markup.heading */,
+.pl-mh .pl-en /* markup.heading entity.name */,
+.pl-ms /* meta.separator */ {
+ color: #264ec5;
+ font-weight: bold;
+}
+
+.pl-mq /* markup.quote */ {
+ color: #00acac;
+}
+
+.pl-mi /* markup.italic */ {
+ color: #ddd;
+ font-style: italic;
+}
+
+.pl-mb /* markup.bold */ {
+ color: #ddd;
+ font-weight: bold;
+}
+
+.pl-md /* markup.deleted, meta.diff.header.from-file */ {
+ background-color: #ffecec;
+ color: #bd2c00;
+}
+
+.pl-mi1 /* markup.inserted, meta.diff.header.to-file */ {
+ background-color: #eaffea;
+ color: #55a532;
+}
+
+.pl-mdr /* meta.diff.range */ {
+ color: #9774cb;
+ font-weight: bold;
+}
+
+.pl-mo /* meta.output */ {
+ color: #264ec5;
+}
+
diff --git a/docs/stylesheets/github-light.css b/docs/stylesheets/github-light.css
new file mode 100755
index 0000000..872a6f4
--- /dev/null
+++ b/docs/stylesheets/github-light.css
@@ -0,0 +1,116 @@
+/*
+ Copyright 2014 GitHub Inc.
+
+ Licensed under the Apache License, Version 2.0 (the "License");
+ you may not use this file except in compliance with the License.
+ You may obtain a copy of the License at
+
+ http://www.apache.org/licenses/LICENSE-2.0
+
+ Unless required by applicable law or agreed to in writing, software
+ distributed under the License is distributed on an "AS IS" BASIS,
+ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ See the License for the specific language governing permissions and
+ limitations under the License.
+
+*/
+
+.pl-c /* comment */ {
+ color: #969896;
+}
+
+.pl-c1 /* constant, markup.raw, meta.diff.header, meta.module-reference, meta.property-name, support, support.constant, support.variable, variable.other.constant */,
+.pl-s .pl-v /* string variable */ {
+ color: #0086b3;
+}
+
+.pl-e /* entity */,
+.pl-en /* entity.name */ {
+ color: #795da3;
+}
+
+.pl-s .pl-s1 /* string source */,
+.pl-smi /* storage.modifier.import, storage.modifier.package, storage.type.java, variable.other, variable.parameter.function */ {
+ color: #333;
+}
+
+.pl-ent /* entity.name.tag */ {
+ color: #63a35c;
+}
+
+.pl-k /* keyword, storage, storage.type */ {
+ color: #a71d5d;
+}
+
+.pl-pds /* punctuation.definition.string, string.regexp.character-class */,
+.pl-s /* string */,
+.pl-s .pl-pse .pl-s1 /* string punctuation.section.embedded source */,
+.pl-sr /* string.regexp */,
+.pl-sr .pl-cce /* string.regexp constant.character.escape */,
+.pl-sr .pl-sra /* string.regexp string.regexp.arbitrary-repitition */,
+.pl-sr .pl-sre /* string.regexp source.ruby.embedded */ {
+ color: #183691;
+}
+
+.pl-v /* variable */ {
+ color: #ed6a43;
+}
+
+.pl-id /* invalid.deprecated */ {
+ color: #b52a1d;
+}
+
+.pl-ii /* invalid.illegal */ {
+ background-color: #b52a1d;
+ color: #f8f8f8;
+}
+
+.pl-sr .pl-cce /* string.regexp constant.character.escape */ {
+ color: #63a35c;
+ font-weight: bold;
+}
+
+.pl-ml /* markup.list */ {
+ color: #693a17;
+}
+
+.pl-mh /* markup.heading */,
+.pl-mh .pl-en /* markup.heading entity.name */,
+.pl-ms /* meta.separator */ {
+ color: #1d3e81;
+ font-weight: bold;
+}
+
+.pl-mq /* markup.quote */ {
+ color: #008080;
+}
+
+.pl-mi /* markup.italic */ {
+ color: #333;
+ font-style: italic;
+}
+
+.pl-mb /* markup.bold */ {
+ color: #333;
+ font-weight: bold;
+}
+
+.pl-md /* markup.deleted, meta.diff.header.from-file */ {
+ background-color: #ffecec;
+ color: #bd2c00;
+}
+
+.pl-mi1 /* markup.inserted, meta.diff.header.to-file */ {
+ background-color: #eaffea;
+ color: #55a532;
+}
+
+.pl-mdr /* meta.diff.range */ {
+ color: #795da3;
+ font-weight: bold;
+}
+
+.pl-mo /* meta.output */ {
+ color: #1d3e81;
+}
+
diff --git a/docs/stylesheets/normalize.css b/docs/stylesheets/normalize.css
new file mode 100755
index 0000000..30366a6
--- /dev/null
+++ b/docs/stylesheets/normalize.css
@@ -0,0 +1,424 @@
+/*! normalize.css v3.0.2 | MIT License | git.io/normalize */
+
+/**
+ * 1. Set default font family to sans-serif.
+ * 2. Prevent iOS text size adjust after orientation change, without disabling
+ * user zoom.
+ */
+
+html {
+ font-family: sans-serif; /* 1 */
+ -ms-text-size-adjust: 100%; /* 2 */
+ -webkit-text-size-adjust: 100%; /* 2 */
+}
+
+/**
+ * Remove default margin.
+ */
+
+body {
+ margin: 0;
+}
+
+/* HTML5 display definitions
+ ========================================================================== */
+
+/**
+ * Correct `block` display not defined for any HTML5 element in IE 8/9.
+ * Correct `block` display not defined for `details` or `summary` in IE 10/11
+ * and Firefox.
+ * Correct `block` display not defined for `main` in IE 11.
+ */
+
+article,
+aside,
+details,
+figcaption,
+figure,
+footer,
+header,
+hgroup,
+main,
+menu,
+nav,
+section,
+summary {
+ display: block;
+}
+
+/**
+ * 1. Correct `inline-block` display not defined in IE 8/9.
+ * 2. Normalize vertical alignment of `progress` in Chrome, Firefox, and Opera.
+ */
+
+audio,
+canvas,
+progress,
+video {
+ display: inline-block; /* 1 */
+ vertical-align: baseline; /* 2 */
+}
+
+/**
+ * Prevent modern browsers from displaying `audio` without controls.
+ * Remove excess height in iOS 5 devices.
+ */
+
+audio:not([controls]) {
+ display: none;
+ height: 0;
+}
+
+/**
+ * Address `[hidden]` styling not present in IE 8/9/10.
+ * Hide the `template` element in IE 8/9/11, Safari, and Firefox < 22.
+ */
+
+[hidden],
+template {
+ display: none;
+}
+
+/* Links
+ ========================================================================== */
+
+/**
+ * Remove the gray background color from active links in IE 10.
+ */
+
+a {
+ background-color: transparent;
+}
+
+/**
+ * Improve readability when focused and also mouse hovered in all browsers.
+ */
+
+a:active,
+a:hover {
+ outline: 0;
+}
+
+/* Text-level semantics
+ ========================================================================== */
+
+/**
+ * Address styling not present in IE 8/9/10/11, Safari, and Chrome.
+ */
+
+abbr[title] {
+ border-bottom: 1px dotted;
+}
+
+/**
+ * Address style set to `bolder` in Firefox 4+, Safari, and Chrome.
+ */
+
+b,
+strong {
+ font-weight: bold;
+}
+
+/**
+ * Address styling not present in Safari and Chrome.
+ */
+
+dfn {
+ font-style: italic;
+}
+
+/**
+ * Address variable `h1` font-size and margin within `section` and `article`
+ * contexts in Firefox 4+, Safari, and Chrome.
+ */
+
+h1 {
+ font-size: 2em;
+ margin: 0.67em 0;
+}
+
+/**
+ * Address styling not present in IE 8/9.
+ */
+
+mark {
+ background: #ff0;
+ color: #000;
+}
+
+/**
+ * Address inconsistent and variable font size in all browsers.
+ */
+
+small {
+ font-size: 80%;
+}
+
+/**
+ * Prevent `sub` and `sup` affecting `line-height` in all browsers.
+ */
+
+sub,
+sup {
+ font-size: 75%;
+ line-height: 0;
+ position: relative;
+ vertical-align: baseline;
+}
+
+sup {
+ top: -0.5em;
+}
+
+sub {
+ bottom: -0.25em;
+}
+
+/* Embedded content
+ ========================================================================== */
+
+/**
+ * Remove border when inside `a` element in IE 8/9/10.
+ */
+
+img {
+ border: 0;
+}
+
+/**
+ * Correct overflow not hidden in IE 9/10/11.
+ */
+
+svg:not(:root) {
+ overflow: hidden;
+}
+
+/* Grouping content
+ ========================================================================== */
+
+/**
+ * Address margin not present in IE 8/9 and Safari.
+ */
+
+figure {
+ margin: 1em 40px;
+}
+
+/**
+ * Address differences between Firefox and other browsers.
+ */
+
+hr {
+ box-sizing: content-box;
+ height: 0;
+}
+
+/**
+ * Contain overflow in all browsers.
+ */
+
+pre {
+ overflow: auto;
+}
+
+/**
+ * Address odd `em`-unit font size rendering in all browsers.
+ */
+
+code,
+kbd,
+pre,
+samp {
+ font-family: monospace, monospace;
+ font-size: 1em;
+}
+
+/* Forms
+ ========================================================================== */
+
+/**
+ * Known limitation: by default, Chrome and Safari on OS X allow very limited
+ * styling of `select`, unless a `border` property is set.
+ */
+
+/**
+ * 1. Correct color not being inherited.
+ * Known issue: affects color of disabled elements.
+ * 2. Correct font properties not being inherited.
+ * 3. Address margins set differently in Firefox 4+, Safari, and Chrome.
+ */
+
+button,
+input,
+optgroup,
+select,
+textarea {
+ color: inherit; /* 1 */
+ font: inherit; /* 2 */
+ margin: 0; /* 3 */
+}
+
+/**
+ * Address `overflow` set to `hidden` in IE 8/9/10/11.
+ */
+
+button {
+ overflow: visible;
+}
+
+/**
+ * Address inconsistent `text-transform` inheritance for `button` and `select`.
+ * All other form control elements do not inherit `text-transform` values.
+ * Correct `button` style inheritance in Firefox, IE 8/9/10/11, and Opera.
+ * Correct `select` style inheritance in Firefox.
+ */
+
+button,
+select {
+ text-transform: none;
+}
+
+/**
+ * 1. Avoid the WebKit bug in Android 4.0.* where (2) destroys native `audio`
+ * and `video` controls.
+ * 2. Correct inability to style clickable `input` types in iOS.
+ * 3. Improve usability and consistency of cursor style between image-type
+ * `input` and others.
+ */
+
+button,
+html input[type="button"], /* 1 */
+input[type="reset"],
+input[type="submit"] {
+ -webkit-appearance: button; /* 2 */
+ cursor: pointer; /* 3 */
+}
+
+/**
+ * Re-set default cursor for disabled elements.
+ */
+
+button[disabled],
+html input[disabled] {
+ cursor: default;
+}
+
+/**
+ * Remove inner padding and border in Firefox 4+.
+ */
+
+button::-moz-focus-inner,
+input::-moz-focus-inner {
+ border: 0;
+ padding: 0;
+}
+
+/**
+ * Address Firefox 4+ setting `line-height` on `input` using `!important` in
+ * the UA stylesheet.
+ */
+
+input {
+ line-height: normal;
+}
+
+/**
+ * It's recommended that you don't attempt to style these elements.
+ * Firefox's implementation doesn't respect box-sizing, padding, or width.
+ *
+ * 1. Address box sizing set to `content-box` in IE 8/9/10.
+ * 2. Remove excess padding in IE 8/9/10.
+ */
+
+input[type="checkbox"],
+input[type="radio"] {
+ box-sizing: border-box; /* 1 */
+ padding: 0; /* 2 */
+}
+
+/**
+ * Fix the cursor style for Chrome's increment/decrement buttons. For certain
+ * `font-size` values of the `input`, it causes the cursor style of the
+ * decrement button to change from `default` to `text`.
+ */
+
+input[type="number"]::-webkit-inner-spin-button,
+input[type="number"]::-webkit-outer-spin-button {
+ height: auto;
+}
+
+/**
+ * 1. Address `appearance` set to `searchfield` in Safari and Chrome.
+ * 2. Address `box-sizing` set to `border-box` in Safari and Chrome
+ * (include `-moz` to future-proof).
+ */
+
+input[type="search"] {
+ -webkit-appearance: textfield; /* 1 */ /* 2 */
+ box-sizing: content-box;
+}
+
+/**
+ * Remove inner padding and search cancel button in Safari and Chrome on OS X.
+ * Safari (but not Chrome) clips the cancel button when the search input has
+ * padding (and `textfield` appearance).
+ */
+
+input[type="search"]::-webkit-search-cancel-button,
+input[type="search"]::-webkit-search-decoration {
+ -webkit-appearance: none;
+}
+
+/**
+ * Define consistent border, margin, and padding.
+ */
+
+fieldset {
+ border: 1px solid #c0c0c0;
+ margin: 0 2px;
+ padding: 0.35em 0.625em 0.75em;
+}
+
+/**
+ * 1. Correct `color` not being inherited in IE 8/9/10/11.
+ * 2. Remove padding so people aren't caught out if they zero out fieldsets.
+ */
+
+legend {
+ border: 0; /* 1 */
+ padding: 0; /* 2 */
+}
+
+/**
+ * Remove default vertical scrollbar in IE 8/9/10/11.
+ */
+
+textarea {
+ overflow: auto;
+}
+
+/**
+ * Don't inherit the `font-weight` (applied by a rule above).
+ * NOTE: the default cannot safely be changed in Chrome and Safari on OS X.
+ */
+
+optgroup {
+ font-weight: bold;
+}
+
+/* Tables
+ ========================================================================== */
+
+/**
+ * Remove most spacing between table cells.
+ */
+
+table {
+ border-collapse: collapse;
+ border-spacing: 0;
+}
+
+td,
+th {
+ padding: 0;
+}
diff --git a/docs/stylesheets/print.css b/docs/stylesheets/print.css
new file mode 100755
index 0000000..4b19b67
--- /dev/null
+++ b/docs/stylesheets/print.css
@@ -0,0 +1,228 @@
+html, body, div, span, applet, object, iframe,
+h1, h2, h3, h4, h5, h6, p, blockquote, pre,
+a, abbr, acronym, address, big, cite, code,
+del, dfn, em, img, ins, kbd, q, s, samp,
+small, strike, strong, sub, sup, tt, var,
+b, u, i, center,
+dl, dt, dd, ol, ul, li,
+fieldset, form, label, legend,
+table, caption, tbody, tfoot, thead, tr, th, td,
+article, aside, canvas, details, embed,
+figure, figcaption, footer, header, hgroup,
+menu, nav, output, ruby, section, summary,
+time, mark, audio, video {
+ padding: 0;
+ margin: 0;
+ font: inherit;
+ font-size: 100%;
+ vertical-align: baseline;
+ border: 0;
+}
+/* HTML5 display-role reset for older browsers */
+article, aside, details, figcaption, figure,
+footer, header, hgroup, menu, nav, section {
+ display: block;
+}
+body {
+ line-height: 1;
+}
+ol, ul {
+ list-style: none;
+}
+blockquote, q {
+ quotes: none;
+}
+blockquote:before, blockquote:after,
+q:before, q:after {
+ content: '';
+ content: none;
+}
+table {
+ border-spacing: 0;
+ border-collapse: collapse;
+}
+body {
+ font-family: 'Helvetica Neue', Helvetica, Arial, serif;
+ font-size: 13px;
+ line-height: 1.5;
+ color: #000;
+}
+
+a {
+ font-weight: bold;
+ color: #d5000d;
+}
+
+header {
+ padding-top: 35px;
+ padding-bottom: 10px;
+}
+
+header h1 {
+ font-size: 48px;
+ font-weight: bold;
+ line-height: 1.2;
+ color: #303030;
+ letter-spacing: -1px;
+}
+
+header h2 {
+ font-size: 24px;
+ font-weight: normal;
+ line-height: 1.3;
+ color: #aaa;
+ letter-spacing: -1px;
+}
+#downloads {
+ display: none;
+}
+#main_content {
+ padding-top: 20px;
+}
+
+code, pre {
+ margin-bottom: 30px;
+ font-family: Monaco, "Bitstream Vera Sans Mono", "Lucida Console", Terminal;
+ font-size: 12px;
+ color: #222;
+}
+
+code {
+ padding: 0 3px;
+}
+
+pre {
+ padding: 20px;
+ overflow: auto;
+ border: solid 1px #ddd;
+}
+pre code {
+ padding: 0;
+}
+
+ul, ol, dl {
+ margin-bottom: 20px;
+}
+
+
+/* COMMON STYLES */
+
+table {
+ width: 100%;
+ border: 1px solid #ebebeb;
+}
+
+th {
+ font-weight: 500;
+}
+
+td {
+ font-weight: 300;
+ text-align: center;
+ border: 1px solid #ebebeb;
+}
+
+form {
+ padding: 20px;
+ background: #f2f2f2;
+
+}
+
+
+/* GENERAL ELEMENT TYPE STYLES */
+
+h1 {
+ font-size: 2.8em;
+}
+
+h2 {
+ margin-bottom: 8px;
+ font-size: 22px;
+ font-weight: bold;
+ color: #303030;
+}
+
+h3 {
+ margin-bottom: 8px;
+ font-size: 18px;
+ font-weight: bold;
+ color: #d5000d;
+}
+
+h4 {
+ font-size: 16px;
+ font-weight: bold;
+ color: #303030;
+}
+
+h5 {
+ font-size: 1em;
+ color: #303030;
+}
+
+h6 {
+ font-size: .8em;
+ color: #303030;
+}
+
+p {
+ margin-bottom: 20px;
+ font-weight: 300;
+}
+
+a {
+ text-decoration: none;
+}
+
+p a {
+ font-weight: 400;
+}
+
+blockquote {
+ padding: 0 0 0 30px;
+ margin-bottom: 20px;
+ font-size: 1.6em;
+ border-left: 10px solid #e9e9e9;
+}
+
+ul li {
+ list-style-position: inside;
+ list-style: disc;
+ padding-left: 20px;
+}
+
+ol li {
+ list-style-position: inside;
+ list-style: decimal;
+ padding-left: 3px;
+}
+
+dl dd {
+ font-style: italic;
+ font-weight: 100;
+}
+
+footer {
+ padding-top: 20px;
+ padding-bottom: 30px;
+ margin-top: 40px;
+ font-size: 13px;
+ color: #aaa;
+}
+
+footer a {
+ color: #666;
+}
+
+/* MISC */
+.clearfix:after {
+ display: block;
+ height: 0;
+ clear: both;
+ visibility: hidden;
+ content: '.';
+}
+
+.clearfix {display: inline-block;}
+* html .clearfix {height: 1%;}
+.clearfix {display: block;}
diff --git a/docs/stylesheets/stylesheet.css b/docs/stylesheets/stylesheet.css
new file mode 100755
index 0000000..0d2c8d5
--- /dev/null
+++ b/docs/stylesheets/stylesheet.css
@@ -0,0 +1,283 @@
+* {
+ box-sizing: border-box; }
+
+body {
+ padding: 0;
+ margin: 0;
+ font-family: "Open Sans", "Helvetica Neue", Helvetica, Arial, sans-serif;
+ font-size: 16px;
+ line-height: 1.5;
+ color: #606c71; }
+
+a {
+ color: #1e6bb8;
+ text-decoration: none; }
+ a:hover {
+ text-decoration: underline; }
+
+.btn {
+ display: inline-block;
+ margin-bottom: 1rem;
+ color: rgba(255, 255, 255, 0.7);
+ background-color: rgba(255, 255, 255, 0.08);
+ border-color: rgba(255, 255, 255, 0.2);
+ border-style: solid;
+ border-width: 1px;
+ border-radius: 0.3rem;
+ transition: color 0.2s, background-color 0.2s, border-color 0.2s; }
+ .btn + .btn {
+ margin-left: 1rem; }
+
+.btn:hover {
+ color: rgba(255, 255, 255, 0.8);
+ text-decoration: none;
+ background-color: rgba(255, 255, 255, 0.2);
+ border-color: rgba(255, 255, 255, 0.3); }
+
+ at media screen and (min-width: 64em) {
+ .btn {
+ padding: 0.75rem 1rem; } }
+
+ at media screen and (min-width: 42em) and (max-width: 64em) {
+ .btn {
+ padding: 0.6rem 0.9rem;
+ font-size: 0.9rem; } }
+
+ at media screen and (max-width: 42em) {
+ .btn {
+ display: block;
+ width: 100%;
+ padding: 0.75rem;
+ font-size: 0.9rem; }
+ .btn + .btn {
+ margin-top: 1rem;
+ margin-left: 0; } }
+
+.page-header {
+ color: #fff;
+ text-align: center;
+ background-color: #159957;
+ background-image: linear-gradient(120deg, #155799, #159957); }
+
+ at media screen and (min-width: 64em) {
+ .page-header {
+ padding: 3rem 6rem; } }
+
+ at media screen and (min-width: 42em) and (max-width: 64em) {
+ .page-header {
+ padding: 2rem 4rem; } }
+
+ at media screen and (max-width: 42em) {
+ .page-header {
+ padding: 1rem 1rem; } }
+
+.project-name {
+ margin-top: 0;
+ margin-bottom: 0.1rem; }
+
+ at media screen and (min-width: 64em) {
+ .project-name {
+ font-size: 3.25rem; } }
+
+ at media screen and (min-width: 42em) and (max-width: 64em) {
+ .project-name {
+ font-size: 2.25rem; } }
+
+ at media screen and (max-width: 42em) {
+ .project-name {
+ font-size: 1.75rem; } }
+
+.project-tagline {
+ margin-bottom: 2rem;
+ font-weight: normal;
+ opacity: 0.7; }
+
+ at media screen and (min-width: 64em) {
+ .project-tagline {
+ font-size: 1.25rem; } }
+
+ at media screen and (min-width: 42em) and (max-width: 64em) {
+ .project-tagline {
+ font-size: 1.15rem; } }
+
+ at media screen and (max-width: 42em) {
+ .project-tagline {
+ font-size: 1rem; } }
+
+.main-content :first-child {
+ margin-top: 0; }
+.main-content img {
+ max-width: 100%; }
+.main-content h1, .main-content h2, .main-content h3, .main-content h4, .main-content h5, .main-content h6 {
+ text-align: center;
+ margin-top: 2rem;
+ margin-bottom: 1rem;
+ font-weight: normal;
+ color: #159957; }
+.main-content p {
+ margin-bottom: 1em; }
+.main-content code {
+ padding: 2px 4px;
+ font-family: Consolas, "Liberation Mono", Menlo, Courier, monospace;
+ font-size: 0.9rem;
+ color: #383e41;
+ background-color: #f3f6fa;
+ border-radius: 0.3rem; }
+.main-content pre {
+ padding: 0.8rem;
+ margin-top: 0;
+ margin-bottom: 1rem;
+ font: 1rem Consolas, "Liberation Mono", Menlo, Courier, monospace;
+ color: #567482;
+ word-wrap: normal;
+ background-color: #f3f6fa;
+ border: solid 1px #dce6f0;
+ border-radius: 0.3rem; }
+ .main-content pre > code {
+ padding: 0;
+ margin: 0;
+ font-size: 0.9rem;
+ color: #567482;
+ word-break: normal;
+ white-space: pre;
+ background: transparent;
+ border: 0; }
+.main-content .highlight {
+ margin-bottom: 1rem; }
+ .main-content .highlight pre {
+ margin-bottom: 0;
+ word-break: normal; }
+.main-content .highlight pre, .main-content pre {
+ padding: 0.8rem;
+ overflow: auto;
+ font-size: 0.9rem;
+ line-height: 1.45;
+ border-radius: 0.3rem; }
+.main-content pre code, .main-content pre tt {
+ display: inline;
+ max-width: initial;
+ padding: 0;
+ margin: 0;
+ overflow: initial;
+ line-height: inherit;
+ word-wrap: normal;
+ background-color: transparent;
+ border: 0; }
+ .main-content pre code:before, .main-content pre code:after, .main-content pre tt:before, .main-content pre tt:after {
+ content: normal; }
+.main-content ul, .main-content ol {
+ margin-top: 0; }
+.main-content blockquote {
+ padding: 0 1rem;
+ margin-left: 0;
+ color: #819198;
+ border-left: 0.3rem solid #dce6f0; }
+ .main-content blockquote > :first-child {
+ margin-top: 0; }
+ .main-content blockquote > :last-child {
+ margin-bottom: 0; }
+.main-content table {
+ display: block;
+ width: 100%;
+ overflow: auto;
+ word-break: normal;
+ word-break: keep-all; }
+ .main-content table th {
+ font-weight: bold; }
+ .main-content table th, .main-content table td {
+ padding: 0.5rem 1rem;
+ border: 1px solid #e9ebec; }
+.main-content dl {
+ padding: 0; }
+ .main-content dl dt {
+ padding: 0;
+ margin-top: 1rem;
+ font-size: 1rem;
+ font-weight: bold; }
+ .main-content dl dd {
+ padding: 0;
+ margin-bottom: 1rem; }
+.main-content hr {
+ height: 2px;
+ padding: 0;
+ margin: 1rem 0;
+ background-color: #eff0f1;
+ border: 0; }
+
+.main-content div.feature-tile {
+ position: relative;
+ height: 14em;
+ min-width: 200px;
+ /* background-color: #38A3DB; */
+ padding: 0.8em;
+ float: left; }
+
+ at media screen and (min-width: 64em) {
+ div.feature-tile {
+ width: 33%; } }
+
+ at media screen and (min-width: 42em) and (max-width: 64em) {
+ div.feature-tile {
+ width: 50%; } }
+
+ at media screen and (max-width: 42em) {
+ div.feature-tile {
+ width: 100%; } }
+
+.main-content div.example-tile {
+ position: relative;
+ height: 20em;
+ min-width: 200px;
+ /* background-color: #38A3DB; */
+ padding: 0.8em;
+ text-align: center;
+ float: left; }
+
+ at media screen and (min-width: 64em) {
+ div.example-tile {
+ width: 50%; } }
+
+ at media screen and (max-width: 64em) {
+ div.example-tile {
+ width: 100%; } }
+
+ at media screen and (min-width: 64em) {
+ .main-content {
+ max-width: 64rem;
+ padding: 2rem 6rem;
+ margin: 0 auto;
+ font-size: 1.1rem; } }
+
+ at media screen and (min-width: 42em) and (max-width: 64em) {
+ .main-content {
+ padding: 2rem 4rem;
+ font-size: 1.1rem; } }
+
+ at media screen and (max-width: 42em) {
+ .main-content {
+ padding: 2rem 1rem;
+ font-size: 1rem; } }
+
+.site-footer {
+ padding-top: 2rem;
+ margin-top: 2rem;
+ border-top: solid 1px #eff0f1; }
+
+.site-footer-owner {
+ display: block;
+ font-weight: bold; }
+
+.site-footer-credits {
+ color: #819198; }
+
+ at media screen and (min-width: 64em) {
+ .site-footer {
+ font-size: 1rem; } }
+
+ at media screen and (min-width: 42em) and (max-width: 64em) {
+ .site-footer {
+ font-size: 1rem; } }
+
+ at media screen and (max-width: 42em) {
+ .site-footer {
+ font-size: 0.9rem; } }
diff --git a/ecell4/CMakeLists.txt b/ecell4/CMakeLists.txt
new file mode 100644
index 0000000..d82cc18
--- /dev/null
+++ b/ecell4/CMakeLists.txt
@@ -0,0 +1,11 @@
+add_subdirectory(core)
+add_subdirectory(egfrd)
+add_subdirectory(gillespie)
+add_subdirectory(ode)
+add_subdirectory(bd)
+add_subdirectory(meso)
+add_subdirectory(spatiocyte)
+
+if (NOT NO_SHARED)
+ set(ECELL4_SHARED_DIRS ${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+endif()
diff --git a/ecell4/bd/BDFactory.hpp b/ecell4/bd/BDFactory.hpp
new file mode 100644
index 0000000..6faafe6
--- /dev/null
+++ b/ecell4/bd/BDFactory.hpp
@@ -0,0 +1,119 @@
+#ifndef __ECELL4_BD_BD_FACTORY_HPP
+#define __ECELL4_BD_BD_FACTORY_HPP
+
+#include <ecell4/core/SimulatorFactory.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+#include "BDWorld.hpp"
+#include "BDSimulator.hpp"
+
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+class BDFactory:
+ public SimulatorFactory<BDWorld, BDSimulator>
+{
+public:
+
+ typedef SimulatorFactory<BDWorld, BDSimulator> base_type;
+
+public:
+
+ BDFactory(const Integer3& matrix_sizes = default_matrix_sizes(), Real bd_dt_factor = default_bd_dt_factor())
+ : base_type(), rng_(), matrix_sizes_(matrix_sizes), bd_dt_factor_(bd_dt_factor)
+ {
+ ; // do nothing
+ }
+
+ static inline const Integer3 default_matrix_sizes()
+ {
+ return Integer3(3, 3, 3);
+ }
+
+ static inline const Real default_bd_dt_factor()
+ {
+ return -1.0;
+ }
+
+ virtual ~BDFactory()
+ {
+ ; // do nothing
+ }
+
+ BDFactory& rng(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ rng_ = rng;
+ return (*this);
+ }
+
+ inline BDFactory* rng_ptr(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return &(this->rng(rng)); //XXX: == this
+ }
+
+ virtual BDWorld* create_world(const std::string filename) const
+ {
+ return new BDWorld(filename);
+ }
+
+ virtual BDWorld* create_world(
+ const Real3& edge_lengths = Real3(1, 1, 1)) const
+ {
+ if (rng_)
+ {
+ return new BDWorld(edge_lengths, matrix_sizes_, rng_);
+ }
+ else
+ {
+ return new BDWorld(edge_lengths, matrix_sizes_);
+ }
+ }
+
+ virtual BDWorld* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ return extras::generate_world_from_model(*this, m);
+ }
+
+ virtual BDSimulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ if (bd_dt_factor_ > 0)
+ {
+ return new BDSimulator(model, world, bd_dt_factor_);
+ }
+ else
+ {
+ return new BDSimulator(model, world);
+ }
+ }
+
+ virtual BDSimulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const
+ {
+ if (bd_dt_factor_ > 0)
+ {
+ return new BDSimulator(world, bd_dt_factor_);
+ }
+ else
+ {
+ return new BDSimulator(world);
+ }
+ }
+
+protected:
+
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+ Integer3 matrix_sizes_;
+ Real bd_dt_factor_;
+};
+
+} // bd
+
+} // ecell4
+
+#endif /* __ECELL4_BD_BD_FACTORY_HPP */
diff --git a/ecell4/bd/BDPropagator.cpp b/ecell4/bd/BDPropagator.cpp
new file mode 100644
index 0000000..2fa3726
--- /dev/null
+++ b/ecell4/bd/BDPropagator.cpp
@@ -0,0 +1,304 @@
+#include <iterator>
+
+#include <ecell4/core/exceptions.hpp>
+#include <ecell4/core/Species.hpp>
+
+#include "BDPropagator.hpp"
+
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+bool BDPropagator::operator()()
+{
+ if (queue_.empty())
+ {
+ return false;
+ }
+
+ const ParticleID pid(queue_.back().first);
+ queue_.pop_back();
+ Particle particle(world_.get_particle(pid).second);
+
+ if (attempt_reaction(pid, particle))
+ {
+ return true;
+ }
+
+ const Real D(particle.D());
+ if (D == 0)
+ {
+ return true;
+ }
+
+ const Real3 newpos(
+ world_.apply_boundary(
+ particle.position() + draw_displacement(particle)));
+ Particle particle_to_update(
+ particle.species(), newpos, particle.radius(), particle.D());
+ // Particle particle_to_update(
+ // particle.species_serial(), newpos, particle.radius(), particle.D());
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ overlapped(world_.list_particles_within_radius(
+ newpos, particle.radius(), pid));
+
+ switch (overlapped.size())
+ {
+ case 0:
+ world_.update_particle_without_checking(pid, particle_to_update);
+ return true;
+ case 1:
+ {
+ std::pair<ParticleID, Particle> closest(
+ (*(overlapped.begin())).first);
+ if (attempt_reaction(
+ pid, particle_to_update, closest.first, closest.second))
+ {
+ return true;
+ }
+ }
+ return true;
+ default:
+ return true;
+ }
+}
+
+bool BDPropagator::attempt_reaction(
+ const ParticleID& pid, const Particle& particle)
+{
+ std::vector<ReactionRule> reaction_rules(
+ model_.query_reaction_rules(particle.species()));
+ if (reaction_rules.size() == 0)
+ {
+ return false;
+ }
+
+ const Real rnd(rng().uniform(0, 1));
+ Real prob(0);
+ for (std::vector<ReactionRule>::const_iterator i(reaction_rules.begin());
+ i != reaction_rules.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+ prob += rr.k() * dt();
+ if (prob > rnd)
+ {
+ const ReactionRule::product_container_type& products(rr.products());
+ reaction_info_type ri(world_.t() + dt_, reaction_info_type::container_type(1, std::make_pair(pid, particle)), reaction_info_type::container_type());
+
+ switch (products.size())
+ {
+ case 0:
+ remove_particle(pid);
+ last_reactions_.push_back(std::make_pair(rr, ri));
+ break;
+ case 1:
+ {
+ const Species species_new(
+ model_.apply_species_attributes(*(products.begin())));
+ const BDWorld::molecule_info_type
+ info(world_.get_molecule_info(species_new));
+ const Real radius_new(info.radius);
+ const Real D_new(info.D);
+
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ overlapped(world_.list_particles_within_radius(
+ particle.position(), radius_new, pid));
+ if (overlapped.size() > 0)
+ {
+ // throw NoSpace("");
+ return false;
+ }
+
+ Particle particle_to_update(
+ species_new, particle.position(), radius_new, D_new);
+ world_.update_particle(pid, particle_to_update);
+
+ ri.add_product(std::make_pair(pid, particle_to_update));
+ last_reactions_.push_back(std::make_pair(rr, ri));
+ }
+ break;
+ case 2:
+ {
+ ReactionRule::product_container_type::const_iterator
+ it(products.begin());
+ const Species species_new1(
+ model_.apply_species_attributes(*it));
+ const Species species_new2(
+ model_.apply_species_attributes(*(++it)));
+
+ const BDWorld::molecule_info_type
+ info1(world_.get_molecule_info(species_new1)),
+ info2(world_.get_molecule_info(species_new2));
+ const Real radius1(info1.radius),
+ radius2(info2.radius);
+ const Real D1(info1.D), D2(info2.D);
+
+ const Real D12(D1 + D2);
+ const Real r12(radius1 + radius2);
+ Real3 newpos1, newpos2;
+ Integer i(max_retry_count_);
+ while (true)
+ {
+ if (--i < 0)
+ {
+ // throw NoSpace("")
+ return false;
+ }
+
+ const Real3 ipv(draw_ipv(r12, dt(), D12));
+
+ newpos1 = world_.apply_boundary(
+ particle.position() + ipv * (D1 / D12));
+ newpos2 = world_.apply_boundary(
+ particle.position() - ipv * (D2 / D12));
+ std::vector<
+ std::pair<std::pair<ParticleID, Particle>, Real> >
+ overlapped1(world_.list_particles_within_radius(
+ newpos1, radius1, pid));
+ std::vector<
+ std::pair<std::pair<ParticleID, Particle>, Real> >
+ overlapped2(world_.list_particles_within_radius(
+ newpos2, radius2, pid));
+ if (overlapped1.size() == 0 && overlapped2.size() == 0)
+ {
+ break;
+ }
+ }
+
+ Particle particle_to_update1(
+ species_new1, newpos1, radius1, D1);
+ Particle particle_to_update2(
+ species_new2, newpos2, radius2, D2);
+ world_.update_particle(pid, particle_to_update1);
+ std::pair<std::pair<ParticleID, Particle>, bool> retval = world_.new_particle(particle_to_update2);
+
+ ri.add_product(std::make_pair(pid, particle_to_update1));
+ ri.add_product(retval.first);
+ last_reactions_.push_back(std::make_pair(rr, ri));
+ }
+ break;
+ default:
+ throw NotImplemented(
+ "more than two products are not allowed");
+ break;
+ }
+ return true;
+ }
+ }
+
+ return false;
+}
+
+bool BDPropagator::attempt_reaction(
+ const ParticleID& pid1, const Particle& particle1,
+ const ParticleID& pid2, const Particle& particle2)
+{
+ std::vector<ReactionRule> reaction_rules(
+ model_.query_reaction_rules(
+ particle1.species(), particle2.species()));
+ if (reaction_rules.size() == 0)
+ {
+ return false;
+ }
+
+ const Real D1(particle1.D()), D2(particle2.D());
+ const Real r12(particle1.radius() + particle2.radius());
+ const Real rnd(rng().uniform(0, 1));
+ Real prob(0);
+
+ for (std::vector<ReactionRule>::const_iterator i(reaction_rules.begin());
+ i != reaction_rules.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+ prob += rr.k() * dt() / (
+ (Igbd_3d(r12, dt(), D1) + Igbd_3d(r12, dt(), D2)) * 4 * M_PI);
+
+ if (prob >= 1)
+ {
+ // throw std::runtime_error(
+ // "the total reaction probability exceeds 1."
+ // " the step interval is too long");
+ std::cerr <<
+ "the total reaction probability exceeds 1."
+ " the step interval is too long" << std::endl;
+ }
+ if (prob > rnd)
+ {
+ const ReactionRule::product_container_type& products(rr.products());
+ reaction_info_type ri(world_.t() + dt_, reaction_info_type::container_type(1, std::make_pair(pid1, particle1)), reaction_info_type::container_type());
+ ri.add_reactant(std::make_pair(pid2, particle2));
+
+ switch (products.size())
+ {
+ case 0:
+ remove_particle(pid1);
+ remove_particle(pid2);
+
+ last_reactions_.push_back(std::make_pair(rr, ri));
+ break;
+ case 1:
+ {
+ const Species sp(*(products.begin()));
+ const BDWorld::molecule_info_type
+ info(world_.get_molecule_info(sp));
+ const Real radius_new(info.radius);
+ const Real D_new(info.D);
+
+ const Real3 pos1(particle1.position());
+ const Real3 pos2(
+ world_.periodic_transpose(particle2.position(), pos1));
+ const Real D1(particle1.D()), D2(particle2.D());
+ const Real D12(D1 + D2);
+ const Real3 newpos(
+ world_.apply_boundary((pos1 * D2 + pos2 * D1) / D12));
+
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ overlapped(world_.list_particles_within_radius(
+ newpos, radius_new, pid1, pid2));
+ if (overlapped.size() > 0)
+ {
+ // throw NoSpace("");
+ return false;
+ }
+
+ const Particle particle_to_update(
+ sp, newpos, radius_new, D_new);
+ remove_particle(pid2);
+ // world_.update_particle(pid1, particle_to_update);
+ remove_particle(pid1);
+ std::pair<std::pair<ParticleID, Particle>, bool> retval = world_.new_particle(particle_to_update);
+
+ ri.add_product(retval.first);
+ last_reactions_.push_back(std::make_pair(rr, ri));
+ }
+ break;
+ default:
+ throw NotImplemented(
+ "more than one product is not allowed");
+ break;
+ }
+ return true;
+ }
+ }
+
+ return false;
+}
+
+void BDPropagator::remove_particle(const ParticleID& pid)
+{
+ world_.remove_particle(pid);
+ particle_finder cmp(pid);
+ std::vector<std::pair<ParticleID, Particle> >::iterator
+ i(std::find_if(queue_.begin(), queue_.end(), cmp));
+ if (i != queue_.end())
+ {
+ queue_.erase(i);
+ }
+}
+
+} // bd
+
+} // ecell4
diff --git a/ecell4/bd/BDPropagator.hpp b/ecell4/bd/BDPropagator.hpp
new file mode 100644
index 0000000..0946108
--- /dev/null
+++ b/ecell4/bd/BDPropagator.hpp
@@ -0,0 +1,152 @@
+#ifndef __ECELL4_BD_BD_PROPAGATOR_HPP
+#define __ECELL4_BD_BD_PROPAGATOR_HPP
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/Model.hpp>
+
+#include "functions3d.hpp"
+#include "BDWorld.hpp"
+
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+class ReactionInfo
+{
+public:
+
+ typedef std::pair<ParticleID, Particle> particle_id_pair_type;
+ typedef std::vector<particle_id_pair_type> container_type;
+
+public:
+
+ ReactionInfo(
+ const Real t,
+ const container_type& reactants,
+ const container_type& products)
+ : t_(t), reactants_(reactants), products_(products)
+ {}
+
+ ReactionInfo(const ReactionInfo& another)
+ : t_(another.t()), reactants_(another.reactants()), products_(another.products())
+ {}
+
+ Real t() const
+ {
+ return t_;
+ }
+
+ const container_type& reactants() const
+ {
+ return reactants_;
+ }
+
+ void add_reactant(const particle_id_pair_type& pid_pair)
+ {
+ reactants_.push_back(pid_pair);
+ }
+
+ const container_type& products() const
+ {
+ return products_;
+ }
+
+ void add_product(const particle_id_pair_type& pid_pair)
+ {
+ products_.push_back(pid_pair);
+ }
+
+protected:
+
+ Real t_;
+ container_type reactants_, products_;
+};
+
+class BDPropagator
+{
+public:
+
+ typedef ReactionInfo reaction_info_type;
+
+public:
+
+ BDPropagator(
+ Model& model, BDWorld& world, RandomNumberGenerator& rng, const Real& dt,
+ std::vector<std::pair<ReactionRule, reaction_info_type> >& last_reactions)
+ : model_(model), world_(world), rng_(rng), dt_(dt),
+ last_reactions_(last_reactions), max_retry_count_(1)
+ {
+ queue_ = world_.list_particles();
+ shuffle(rng_, queue_);
+ }
+
+ bool operator()();
+
+ inline Real dt() const
+ {
+ return dt_;
+ }
+
+ inline RandomNumberGenerator& rng()
+ {
+ return rng_;
+ }
+
+ bool attempt_reaction(const ParticleID& pid, const Particle& particle);
+ bool attempt_reaction(
+ const ParticleID& pid1, const Particle& particle1,
+ const ParticleID& pid2, const Particle& particle2);
+
+ class particle_finder
+ : public std::unary_function<std::pair<ParticleID, Particle>, bool>
+ {
+ public:
+
+ particle_finder(const ParticleID& pid)
+ : pid_(pid)
+ {
+ ;
+ }
+
+ bool operator()(std::pair<ParticleID, Particle> pid_particle_pair)
+ {
+ return (pid_particle_pair.first == pid_);
+ }
+
+ protected:
+
+ ParticleID pid_;
+ };
+
+ void remove_particle(const ParticleID& pid);
+
+ inline Real3 draw_displacement(const Particle& particle)
+ {
+ return random_displacement_3d(rng(), dt(), particle.D());
+ }
+
+ inline Real3 draw_ipv(const Real& sigma, const Real& t, const Real& D)
+ {
+ return random_ipv_3d(rng(), sigma, t, D);
+ }
+
+protected:
+
+ Model& model_;
+ BDWorld& world_;
+ RandomNumberGenerator& rng_;
+ Real dt_;
+ std::vector<std::pair<ReactionRule, reaction_info_type> >& last_reactions_;
+ Integer max_retry_count_;
+
+ BDWorld::particle_container_type queue_;
+};
+
+} // bd
+
+} // ecell4
+
+#endif /* __ECELL4_BD_BD_PROPAGATOR_HPP */
diff --git a/ecell4/bd/BDSimulator.cpp b/ecell4/bd/BDSimulator.cpp
new file mode 100644
index 0000000..9e70000
--- /dev/null
+++ b/ecell4/bd/BDSimulator.cpp
@@ -0,0 +1,54 @@
+#include "BDSimulator.hpp"
+
+#include <boost/scoped_array.hpp>
+
+#include <cstring>
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+void BDSimulator::step()
+{
+ last_reactions_.clear();
+
+ {
+ BDPropagator propagator(*model_, *world_, *rng(), dt(), last_reactions_);
+ while (propagator())
+ {
+ ; // do nothing here
+ }
+ }
+
+ set_t(t() + dt());
+ num_steps_++;
+}
+
+bool BDSimulator::step(const Real& upto)
+{
+ const Real t0(t()), dt0(dt()), tnext(next_time());
+
+ if (upto <= t0)
+ {
+ return false;
+ }
+
+ if (upto >= tnext)
+ {
+ step();
+ return true;
+ }
+ else
+ {
+ set_dt(upto - t0);
+ step();
+ set_dt(dt0);
+ return false;
+ }
+}
+
+} // bd
+
+} // ecell4
diff --git a/ecell4/bd/BDSimulator.hpp b/ecell4/bd/BDSimulator.hpp
new file mode 100644
index 0000000..0972c31
--- /dev/null
+++ b/ecell4/bd/BDSimulator.hpp
@@ -0,0 +1,128 @@
+#ifndef __ECELL4_BD_BD_SIMULATOR_HPP
+#define __ECELL4_BD_BD_SIMULATOR_HPP
+
+#include <stdexcept>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/SimulatorBase.hpp>
+
+#include "BDWorld.hpp"
+#include "BDPropagator.hpp"
+
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+class BDSimulator
+ : public SimulatorBase<Model, BDWorld>
+{
+public:
+
+ typedef SimulatorBase<Model, BDWorld> base_type;
+ typedef BDPropagator::reaction_info_type reaction_info_type;
+
+public:
+
+ BDSimulator(boost::shared_ptr<Model> model,
+ boost::shared_ptr<BDWorld> world, Real bd_dt_factor = 1e-5)
+ : base_type(model, world), dt_(0), bd_dt_factor_(bd_dt_factor)
+ {
+ initialize();
+ }
+
+ BDSimulator(boost::shared_ptr<BDWorld> world, Real bd_dt_factor = 1e-5)
+ : base_type(world), dt_(0), bd_dt_factor_(bd_dt_factor)
+ {
+ initialize();
+ }
+
+ // SimulatorTraits
+
+ void initialize()
+ {
+ last_reactions_.clear();
+ dt_ = determine_dt();
+ }
+
+ Real determine_dt() const
+ {
+ const std::vector<Species> splist(world_->list_species());
+
+ Real rmin(inf), Dmax(0.0);
+ for (std::vector<Species>::const_iterator i(splist.begin());
+ i != splist.end(); ++i)
+ {
+ const BDWorld::molecule_info_type
+ info(world_->get_molecule_info(*i));
+ if (rmin > info.radius)
+ {
+ rmin = info.radius;
+ }
+ if (Dmax < info.D)
+ {
+ Dmax = info.D;
+ }
+ }
+
+ const Real dt(rmin < inf && Dmax > 0.0
+ ? 4.0 * rmin * rmin / (2.0 * Dmax) * bd_dt_factor_
+ // ? rmin * rmin / (6.0 * Dmax) * bd_dt_factor_
+ : inf);
+ return dt;
+ }
+
+ Real dt() const
+ {
+ return dt_;
+ }
+
+ void step();
+ bool step(const Real& upto);
+
+ // Optional members
+
+ virtual bool check_reaction() const
+ {
+ return last_reactions_.size() > 0;
+ }
+
+ std::vector<std::pair<ReactionRule, reaction_info_type> >
+ last_reactions() const
+ {
+ return last_reactions_;
+ }
+
+ void set_dt(const Real& dt)
+ {
+ if (dt <= 0)
+ {
+ throw std::invalid_argument("The step size must be positive.");
+ }
+ dt_ = dt;
+ }
+
+ inline boost::shared_ptr<RandomNumberGenerator> rng()
+ {
+ return (*world_).rng();
+ }
+
+protected:
+
+ /**
+ * the protected internal state of BDSimulator.
+ * they are needed to be saved/loaded with Visitor pattern.
+ */
+ Real dt_;
+ const Real bd_dt_factor_;
+ std::vector<std::pair<ReactionRule, reaction_info_type> > last_reactions_;
+};
+
+} // bd
+
+} // ecell4
+
+#endif /* __ECELL4_BD_BD_SIMULATOR_HPP */
diff --git a/ecell4/bd/BDWorld.hpp b/ecell4/bd/BDWorld.hpp
new file mode 100644
index 0000000..6519c07
--- /dev/null
+++ b/ecell4/bd/BDWorld.hpp
@@ -0,0 +1,420 @@
+#ifndef __ECELL4_BD_BD_WORLD_HPP
+#define __ECELL4_BD_BD_WORLD_HPP
+
+#include <boost/scoped_ptr.hpp>
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+#include <sstream>
+
+#include <ecell4/core/extras.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+#include <ecell4/core/ParticleSpace.hpp>
+#include <ecell4/core/ParticleSpaceCellListImpl.hpp>
+#include <ecell4/core/Model.hpp>
+
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+struct MoleculeInfo
+{
+ const Real radius;
+ const Real D;
+};
+
+class BDWorld
+ : public Space
+{
+public:
+
+ typedef MoleculeInfo molecule_info_type;
+ typedef ParticleSpaceCellListImpl particle_space_type;
+ // typedef ParticleSpaceVectorImpl particle_space_type;
+ typedef particle_space_type::particle_container_type particle_container_type;
+
+public:
+
+ BDWorld(const Real3& edge_lengths = Real3(1, 1, 1),
+ const Integer3& matrix_sizes = Integer3(3, 3, 3))
+ : ps_(new particle_space_type(edge_lengths, matrix_sizes))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ (*rng_).seed();
+ }
+
+ BDWorld(
+ const Real3& edge_lengths, const Integer3& matrix_sizes,
+ boost::shared_ptr<RandomNumberGenerator> rng)
+ : ps_(new particle_space_type(edge_lengths, matrix_sizes)), rng_(rng)
+ {
+ ;
+ }
+
+ BDWorld(const std::string& filename)
+ : ps_(new particle_space_type(Real3(1, 1, 1)))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ this->load(filename);
+ }
+
+ /**
+ * create and add a new particle
+ * @param p a particle
+ * @return a pair of a pair of pid (a particle id) and p (a particle)
+ * and bool (if it's succeeded or not)
+ */
+ std::pair<std::pair<ParticleID, Particle>, bool>
+ new_particle(const Particle& p)
+ {
+ ParticleID pid(pidgen_());
+ // if (has_particle(pid))
+ // {
+ // throw AlreadyExists("particle already exists");
+ // }
+ if (list_particles_within_radius(p.position(), p.radius()).size() == 0)
+ {
+ (*ps_).update_particle(pid, p); //XXX: DONOT call this->update_particle
+ return std::make_pair(std::make_pair(pid, p), true);
+ }
+ else
+ {
+ return std::make_pair(std::make_pair(pid, p), false);
+ }
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool>
+ new_particle(const Species& sp, const Real3& pos)
+ {
+ const MoleculeInfo info(get_molecule_info(sp));
+ return new_particle(Particle(sp, pos, info.radius, info.D));
+ }
+
+ /**
+ * draw attributes of species and return it as a molecule info.
+ * @param sp a species
+ * @return info a molecule info
+ */
+ MoleculeInfo get_molecule_info(const Species& sp) const
+ {
+ Real radius(0.0), D(0.0);
+
+ if (sp.has_attribute("radius") && sp.has_attribute("D"))
+ {
+ radius = std::atof(sp.get_attribute("radius").c_str());
+ D = std::atof(sp.get_attribute("D").c_str());
+ }
+ else if (boost::shared_ptr<Model> bound_model = lock_model())
+ {
+ Species attributed(bound_model->apply_species_attributes(sp));
+ if (attributed.has_attribute("radius")
+ && attributed.has_attribute("D"))
+ {
+ radius = std::atof(
+ attributed.get_attribute("radius").c_str());
+ D = std::atof(attributed.get_attribute("D").c_str());
+ }
+ }
+
+ MoleculeInfo info = {radius, D};
+ return info;
+ }
+
+ // SpaceTraits
+
+ const Real t() const
+ {
+ return (*ps_).t();
+ }
+
+ void set_t(const Real& t)
+ {
+ (*ps_).set_t(t);
+ }
+
+ // ParticleSpaceTraits
+
+ const Real3& edge_lengths() const
+ {
+ return (*ps_).edge_lengths();
+ }
+
+ Integer num_particles() const
+ {
+ return (*ps_).num_particles();
+ }
+
+ Integer num_particles(const Species& species) const
+ {
+ return (*ps_).num_particles(species);
+ }
+
+ Integer num_particles_exact(const Species& species) const
+ {
+ return (*ps_).num_particles_exact(species);
+ }
+
+ bool has_particle(const ParticleID& pid) const
+ {
+ return (*ps_).has_particle(pid);
+ }
+
+ std::vector<std::pair<ParticleID, Particle> > list_particles() const
+ {
+ return (*ps_).list_particles();
+ }
+
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles(const Species& sp) const
+ {
+ return (*ps_).list_particles(sp);
+ }
+
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles_exact(const Species& sp) const
+ {
+ return (*ps_).list_particles_exact(sp);
+ }
+
+ std::vector<Species> list_species() const
+ {
+ return (*ps_).list_species();
+ }
+
+ virtual Real get_value(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules(sp));
+ }
+
+ virtual Real get_value_exact(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules_exact(sp));
+ }
+
+ // ParticleSpace member functions
+
+ bool update_particle_without_checking(const ParticleID& pid, const Particle& p)
+ {
+ return (*ps_).update_particle(pid, p);
+ }
+
+ bool update_particle(const ParticleID& pid, const Particle& p)
+ {
+ if (list_particles_within_radius(p.position(), p.radius(), pid).size()
+ == 0)
+ {
+ return (*ps_).update_particle(pid, p);
+ }
+ else
+ {
+ return true;
+ }
+ }
+
+ std::pair<ParticleID, Particle>
+ get_particle(const ParticleID& pid) const
+ {
+ return (*ps_).get_particle(pid);
+ }
+
+ void remove_particle(const ParticleID& pid)
+ {
+ (*ps_).remove_particle(pid);
+ }
+
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius) const
+ {
+ return (*ps_).list_particles_within_radius(pos, radius);
+ }
+
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius, const ParticleID& ignore) const
+ {
+ return (*ps_).list_particles_within_radius(pos, radius, ignore);
+ }
+
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore1, const ParticleID& ignore2) const
+ {
+ return (*ps_).list_particles_within_radius(pos, radius, ignore1, ignore2);
+ }
+
+ inline Real3 periodic_transpose(
+ const Real3& pos1, const Real3& pos2) const
+ {
+ return (*ps_).periodic_transpose(pos1, pos2);
+ }
+
+ inline Real3 apply_boundary(const Real3& pos) const
+ {
+ return (*ps_).apply_boundary(pos);
+ }
+
+ inline Real distance_sq(const Real3& pos1, const Real3& pos2) const
+ {
+ return (*ps_).distance_sq(pos1, pos2);
+ }
+
+ inline Real distance(const Real3& pos1, const Real3& pos2) const
+ {
+ return (*ps_).distance(pos1, pos2);
+ }
+
+ // CompartmentSpaceTraits
+
+ Integer num_molecules(const Species& sp) const
+ {
+ return (*ps_).num_molecules(sp);
+ }
+
+ Integer num_molecules_exact(const Species& sp) const
+ {
+ return (*ps_).num_molecules_exact(sp);
+ }
+
+ void add_molecules(const Species& sp, const Integer& num)
+ {
+ extras::throw_in_particles(*this, sp, num, rng());
+ }
+
+ void add_molecules(const Species& sp, const Integer& num, const boost::shared_ptr<Shape> shape)
+ {
+ extras::throw_in_particles(*this, sp, num, shape, rng());
+ }
+
+ void remove_molecules(const Species& sp, const Integer& num)
+ {
+ if (num < 0)
+ {
+ throw std::invalid_argument(
+ "The number of molecules must be positive.");
+ }
+
+ std::vector<std::pair<ParticleID, Particle> >
+ particles(list_particles(sp));
+ const Integer num_particles(particles.size());
+ if (num_particles < num)
+ {
+ throw std::invalid_argument(
+ "The number of molecules cannot be negative.");
+ }
+
+ shuffle((*rng_), particles);
+ for (std::vector<std::pair<ParticleID, Particle> >::const_iterator
+ i(particles.begin()); i != particles.begin() + num; ++i)
+ {
+ remove_particle((*i).first);
+ }
+ }
+
+ const Real volume() const
+ {
+ const Real3& lengths(edge_lengths());
+ return lengths[0] * lengths[1] * lengths[2];
+ }
+
+ // Optional members
+
+ inline boost::shared_ptr<RandomNumberGenerator>& rng()
+ {
+ return rng_;
+ }
+
+ const particle_container_type& particles() const
+ {
+ return (*ps_).particles();
+ }
+
+ void save(const std::string& filename) const
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fout(new H5::H5File(filename.c_str(), H5F_ACC_TRUNC));
+ rng_->save(fout.get());
+ pidgen_.save(fout.get());
+ boost::scoped_ptr<H5::Group>
+ group(new H5::Group(fout->createGroup("ParticleSpace")));
+ ps_->save_hdf5(group.get());
+ extras::save_version_information(fout.get(), std::string("ecell4-bd-") + std::string(ECELL4_VERSION));
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ void load(const std::string& filename)
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+
+ const std::string required = "ecell4-bd-4.1.0";
+ try
+ {
+ const std::string version = extras::load_version_information(*fin);
+ if (!extras::check_version_information(version, required))
+ {
+ std::stringstream ss;
+ ss << "The version of the given file [" << version
+ << "] is too old. [" << required << "] or later is required.";
+ throw NotSupported(ss.str());
+ }
+ }
+ catch(H5::GroupIException not_found_error)
+ {
+ throw NotFound("No version information was found.");
+ }
+
+ const H5::Group group(fin->openGroup("ParticleSpace"));
+ ps_->load_hdf5(group);
+ pidgen_.load(*fin);
+ rng_->load(*fin);
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ void bind_to(boost::shared_ptr<Model> model)
+ {
+ if (boost::shared_ptr<Model> bound_model = lock_model())
+ {
+ if (bound_model.get() != model.get())
+ {
+ std::cerr << "Warning: Model already bound to BDWorld"
+ << std::endl;
+ }
+ }
+
+ model_ = model;
+ }
+
+ boost::shared_ptr<Model> lock_model() const
+ {
+ return model_.lock();
+ }
+
+protected:
+
+ boost::scoped_ptr<ParticleSpace> ps_;
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+ SerialIDGenerator<ParticleID> pidgen_;
+
+ boost::weak_ptr<Model> model_;
+};
+
+} // bd
+
+} // ecell4
+
+#endif /* __ECELL4_BD_BD_WORLD_HPP */
diff --git a/ecell4/bd/CMakeLists.txt b/ecell4/bd/CMakeLists.txt
new file mode 100644
index 0000000..492580d
--- /dev/null
+++ b/ecell4/bd/CMakeLists.txt
@@ -0,0 +1,20 @@
+if (NO_SHARED)
+ return()
+endif()
+
+set(CPP_FILES
+ BDSimulator.cpp BDPropagator.cpp functions3d.cpp)
+
+set(HPP_FILES
+ BDSimulator.hpp BDWorld.hpp BDPropagator.hpp functions3d.hpp BDFactory.hpp)
+
+add_library(ecell4-bd SHARED ${CPP_FILES} ${HPP_FILES})
+target_link_libraries(ecell4-bd ecell4-core)
+
+set(ECELL4_SHARED_DIRS ${CMAKE_CURRENT_BINARY_DIR}:${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+
+add_subdirectory(tests)
+add_subdirectory(samples)
+
+install(TARGETS ecell4-bd DESTINATION lib)
+install(FILES ${HPP_FILES} DESTINATION "include/ecell4/bd")
diff --git a/ecell4/bd/functions3d.cpp b/ecell4/bd/functions3d.cpp
new file mode 100644
index 0000000..8485a16
--- /dev/null
+++ b/ecell4/bd/functions3d.cpp
@@ -0,0 +1,154 @@
+#include <gsl/gsl_roots.h>
+#include <gsl/gsl_sf_erf.h>
+
+#include "functions3d.hpp"
+
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+Real3 random_spherical_uniform(
+ RandomNumberGenerator& rng, const Real& r)
+{
+ Real a(0), b(0), r2(1);
+ while (r2 > 0.25)
+ {
+ a = rng.uniform(0, 1) - 0.5;
+ b = rng.uniform(0, 1) - 0.5;
+ r2 = a * a + b * b;
+ }
+
+ const Real scale(8 * r * std::sqrt(0.25 - r2));
+ return Real3(a * scale, b * scale, r * (8 * r2 - 1));
+}
+
+Real3 random_displacement_3d(
+ RandomNumberGenerator& rng, const Real& t, const Real& D)
+{
+ const Real sigma(std::sqrt(2 * D * t));
+ return Real3(
+ rng.gaussian(sigma), rng.gaussian(sigma), rng.gaussian(sigma));
+}
+
+Real Igbd_3d(const Real& sigma, const Real& t, const Real& D)
+{
+ const Real sqrtPi(std::sqrt(M_PI));
+
+ const Real Dt(D * t);
+ const Real Dt2(Dt + Dt);
+ const Real sqrtDt(std::sqrt(Dt));
+ const Real sigmasq(sigma * sigma);
+
+ const Real term1(1 / (3 * sqrtPi));
+ const Real term2(sigmasq - Dt2);
+ const Real term3(Dt2 - 3 * sigmasq);
+ const Real term4(sqrtPi * sigmasq * sigma * gsl_sf_erfc(sigma / sqrtDt));
+
+ const Real result(
+ term1 * (-sqrtDt * (term2 * std::exp(-sigmasq / Dt) + term3) + term4));
+ return result;
+}
+
+Real Igbd_r_3d(Real r, Real sigma, Real t, Real D)
+{
+ const Real sqrtPi(std::sqrt(M_PI));
+
+ const Real Dt(D * t);
+ const Real Dt2(Dt + Dt);
+ const Real Dt4(Dt2 + Dt2);
+ const Real sqrtDt(std::sqrt(Dt));
+ // const Real sqrtDt4(std::sqrt(Dt4));
+ const Real sqrtDt4(2 * sqrtDt);
+ const Real sigmasq(sigma * sigma);
+
+ const Real sigmacb(sigmasq * sigma);
+ const Real rcb(pow_3(r));
+
+ const Real rsigma(r * sigma);
+
+ const Real rps_sq(pow_2(r + sigma)), rms_sq(pow_2(r - sigma));
+
+ const Real term1(-2 * sqrtDt / sqrtPi);
+ const Real term2(std::exp(-sigmasq / Dt) * (sigmasq - Dt2));
+ const Real term3(-std::exp(-rps_sq / Dt4) * (rms_sq + rsigma - Dt2));
+ const Real term4(std::exp(-rms_sq / Dt4) * (rps_sq - rsigma - Dt2));
+ const Real term5(-sigmasq * 3 + Dt2);
+
+ const Real term6((sigmacb - rcb) * gsl_sf_erf((r - sigma) / sqrtDt4));
+ const Real term7(-(sigmacb + sigmacb) * gsl_sf_erf(sigma / sqrtDt));
+ const Real term8((sigmacb + rcb) * gsl_sf_erf((r + sigma) / sqrtDt4));
+
+ const Real result(
+ (term1 * (term2 + term3 + term4 + term5) + term6 + term7 + term8) / 6);
+ return result;
+}
+
+static Real Igbd_r_3d_F(Real r, const Igbd_r_3d_params* params)
+{
+ return Igbd_r_3d(r, params->sigma, params->t, params->D) - params->target;
+}
+
+Real random_ipv_length_3d(
+ RandomNumberGenerator& rng, const Real& sigma, const Real& t, const Real& D)
+{
+ const Real epsabs(1e-18), epsrel(1e-12);
+
+ const Real ptot(Igbd_3d(sigma, t, D));
+
+ Igbd_r_3d_params params = {sigma, t, D, rng.uniform(0, 1) * ptot};
+#ifndef WIN32_MSC
+ gsl_function F = {
+ reinterpret_cast<typeof(F.function)>(&Igbd_r_3d_F), ¶ms};
+#else
+ gsl_function F = {
+ reinterpret_cast<double (__cdecl *)(double,void *)>(&Igbd_r_3d_F), ¶ms};
+#endif
+
+ Real low(sigma), high(sigma + 10 * std::sqrt(6 * D * t));
+
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(gsl_root_fsolver_brent));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int max_num_iter(100);
+ unsigned int i(0);
+ while (true)
+ {
+ gsl_root_fsolver_iterate(solver);
+
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ int status(gsl_root_test_interval(low, high, epsabs, epsrel));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (i >= max_num_iter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ gsl_root_fsolver_free(solver);
+ return low;
+}
+
+Real3 random_ipv_3d(
+ RandomNumberGenerator& rng, const Real& sigma, const Real& t, const Real& D)
+{
+ const Real r(random_ipv_length_3d(rng, sigma, t, D));
+ return random_spherical_uniform(rng, r);
+}
+
+} // bd
+
+} // ecell4
diff --git a/ecell4/bd/functions3d.hpp b/ecell4/bd/functions3d.hpp
new file mode 100644
index 0000000..672e605
--- /dev/null
+++ b/ecell4/bd/functions3d.hpp
@@ -0,0 +1,57 @@
+#ifndef __ECELL4_BD_FUNCTIONS_3D_HPP
+#define __ECELL4_BD_FUNCTIONS_3D_HPP
+
+#include <ecell4/core/config.h>
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+namespace ecell4
+{
+
+namespace bd
+{
+
+/**
+ * $\int_0^\infty r^2dr\,g\left(r,\Delta t\right),$
+ * where $g\left(r,\Delta t\right)$ is a probability that a pair, which is
+ * initially separated by a length $r$, overlaps after the time $\Delta t$:
+ * $g\left(r,\Delta t\right)\equiv\int_0^\sigma r'^2dr'\int_0^\pi\sin\theta
+ * d\theta\int_0^{2\pi}d\phi\,p\left({\bf r'},t+\Delta t;{\bf r},t\right).$
+ * see Eqs. (20-21) in (Morelli & ten Wolde, J. Chem. Phys., 2008).
+ * @param sigma a radius of the excluded volume, $\sigma$.
+ * @param t a step interval, $\Delta t$.
+ * @param D a diffusion coefficient, $D$.
+ */
+Real Igbd_3d(const Real& sigma, const Real& t, const Real& D);
+
+/**
+ * $\int_0^R r^2dr\,g\left(r,\Delta t\right).$
+ * see Eqs. (20-21) in (Morelli & ten Wolde, J. Chem. Phys., 2008).
+ * @param an upper limit of the integration, $R$.
+ * @param sigma a radius of the excluded volume, $\sigma$.
+ * @param t a step interval, $\Delta t$.
+ * @param D a diffusion coefficient, $D$.
+ */
+Real Igbd_r_3d(Real r, Real sigma, Real t, Real D);
+
+Real3 random_spherical_uniform(RandomNumberGenerator& rng, const Real& r);
+Real3 random_displacement_3d(
+ RandomNumberGenerator& rng, const Real& t, const Real& D);
+
+Real3 random_ipv_3d(
+ RandomNumberGenerator& rng, const Real& sigma, const Real& t, const Real& D);
+
+struct Igbd_r_3d_params
+{
+ const Real sigma;
+ const Real t;
+ const Real D;
+ const Real target;
+};
+
+} // bd
+
+} // ecell4
+
+#endif /* __ECELL4_BD_FUNCTIONS_3D_HPP */
diff --git a/ecell4/bd/samples/CMakeLists.txt b/ecell4/bd/samples/CMakeLists.txt
new file mode 100644
index 0000000..bdee110
--- /dev/null
+++ b/ecell4/bd/samples/CMakeLists.txt
@@ -0,0 +1,2 @@
+add_executable(hardbody hardbody.cpp)
+target_link_libraries(hardbody ecell4-bd)
diff --git a/ecell4/bd/samples/hardbody.cpp b/ecell4/bd/samples/hardbody.cpp
new file mode 100644
index 0000000..e0b6c2c
--- /dev/null
+++ b/ecell4/bd/samples/hardbody.cpp
@@ -0,0 +1,68 @@
+#include <string>
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+
+#include <ecell4/bd/BDSimulator.hpp>
+
+using namespace ecell4;
+using namespace ecell4::bd;
+
+/**
+ * a simple function to dump particle position(s)
+ */
+void print_particle_position(const BDWorld& world, const ParticleID& pid)
+{
+ const Real3 pos(world.get_particle(pid).second.position());
+ std::cout << std::setprecision(12) << world.t() << " : " << pos << std::endl;
+}
+
+/**
+ * main function
+ */
+int main(int argc, char** argv)
+{
+ /// simulation parameters
+ const Real L(1e-6);
+ std::string D("5e-12"), radius("5e-9");
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(3, 3, 3);
+
+ /// instantiate NetworkModel
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+
+ /// create a Species, and set its attributes
+ Species sp1("A");
+ sp1.set_attribute("D", D);
+ sp1.set_attribute("radius", radius);
+ (*model).add_species_attribute(sp1);
+
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+
+ /// instantiate BDWorld
+ boost::shared_ptr<BDWorld> world(new BDWorld(edge_lengths, matrix_sizes, rng));
+ world->bind_to(model);
+
+ /// create a Particle, and inject it into BDWorld
+ BDWorld::molecule_info_type info1((*world).get_molecule_info(Species("A")));
+ const Particle p1(
+ sp1, Real3(0, 0, 0), info1.radius, info1.D);
+ const ParticleID pid1((*world).new_particle(p1).first.first);
+ world->save("test_bd.h5");
+
+ /// instatiate BDSimulator
+ BDSimulator sim(model, world);
+ sim.set_dt(1e-6);
+
+ /// run and log by the millisecond
+ for (unsigned int i(0); i <= 10; ++i)
+ {
+ while (sim.step(1e-3 * i))
+ {
+ ; // do nothing
+ }
+ print_particle_position(*world, pid1);
+ }
+}
diff --git a/ecell4/bd/tests/BDSimulator_test.cpp b/ecell4/bd/tests/BDSimulator_test.cpp
new file mode 100644
index 0000000..add8cee
--- /dev/null
+++ b/ecell4/bd/tests/BDSimulator_test.cpp
@@ -0,0 +1,61 @@
+#define BOOST_TEST_MODULE "BDSimulator_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/NetworkModel.hpp>
+#include "../BDSimulator.hpp"
+
+using namespace ecell4;
+using namespace ecell4::bd;
+
+
+BOOST_AUTO_TEST_CASE(BDSimulator_test_constructor)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(3, 3, 3);
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ boost::shared_ptr<BDWorld> world(new BDWorld(edge_lengths, matrix_sizes, rng));
+
+ BDSimulator target(model, world);
+}
+
+BOOST_AUTO_TEST_CASE(BDSimulator_test_step1)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(3, 3, 3);
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ boost::shared_ptr<BDWorld> world(new BDWorld(edge_lengths, matrix_sizes, rng));
+
+ BDSimulator target(model, world);
+ target.step();
+}
+
+BOOST_AUTO_TEST_CASE(BDSimulator_test_step2)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(3, 3, 3);
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ Species sp1("A", "2.5e-9", "1e-12");
+ model->add_species_attribute(sp1);
+
+ boost::shared_ptr<BDWorld> world(new BDWorld(edge_lengths, matrix_sizes, rng));
+ world->new_particle(Particle(sp1, Real3(0, 0, 0), 2.5e-9, 1e-12));
+ world->add_molecules(sp1, 10);
+
+ BDSimulator target(model, world);
+ target.step();
+}
diff --git a/ecell4/bd/tests/BDWorld_test.cpp b/ecell4/bd/tests/BDWorld_test.cpp
new file mode 100644
index 0000000..1480a80
--- /dev/null
+++ b/ecell4/bd/tests/BDWorld_test.cpp
@@ -0,0 +1,41 @@
+#define BOOST_TEST_MODULE "BDWorld_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include "../BDWorld.hpp"
+
+using namespace ecell4;
+using namespace ecell4::bd;
+
+
+BOOST_AUTO_TEST_CASE(BDWorld_test_constructor)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(3, 3, 3);
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+
+ BDWorld target(edge_lengths, matrix_sizes, rng);
+}
+
+BOOST_AUTO_TEST_CASE(BDWorld_test_edge_lengths)
+{
+ const Real L(1e-6);
+ const Real3 input(L, L, L);
+ const Integer3 matrix_sizes(3, 3, 3);
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+
+ BDWorld target(input, matrix_sizes, rng);
+
+ const Real3& output(target.edge_lengths());
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ BOOST_CHECK(output[dim] > 0);
+ BOOST_CHECK_EQUAL(output[dim], input[dim]);
+ }
+}
diff --git a/ecell4/bd/tests/CMakeLists.txt b/ecell4/bd/tests/CMakeLists.txt
new file mode 100644
index 0000000..6effedd
--- /dev/null
+++ b/ecell4/bd/tests/CMakeLists.txt
@@ -0,0 +1,16 @@
+set(TEST_NAMES
+ BDSimulator_test BDWorld_test)
+
+set(test_library_dependencies)
+find_library(BOOST_UNITTEST_FRAMEWORK_LIBRARY boost_unit_test_framework)
+if (BOOST_UNITTEST_FRAMEWORK_LIBRARY)
+ add_definitions(-DBOOST_TEST_DYN_LINK)
+ add_definitions(-DUNITTEST_FRAMEWORK_LIBRARY_EXIST)
+ set(test_library_dependencies boost_unit_test_framework)
+endif()
+
+foreach(TEST_NAME ${TEST_NAMES})
+ add_executable(${TEST_NAME} ${TEST_NAME}.cpp)
+ target_link_libraries(${TEST_NAME} ecell4-bd ${test_library_dependencies})
+ add_test(NAME ${TEST_NAME} COMMAND ${TEST_NAME})
+endforeach(TEST_NAME)
diff --git a/ecell4/core/AABB.cpp b/ecell4/core/AABB.cpp
new file mode 100644
index 0000000..7d05818
--- /dev/null
+++ b/ecell4/core/AABB.cpp
@@ -0,0 +1,46 @@
+#include "AABB.hpp"
+#include "collision.hpp"
+
+
+namespace ecell4
+{
+
+Real AABB::distance_sq(const Real3 pos) const
+{
+ return collision::distance_sq_point_AABB(pos, *this);
+}
+
+Real AABB::distance(const Real3& pos) const
+{
+ return sqrt(distance_sq(pos));
+}
+
+Real3 AABB::draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ const Real3 pos(
+ rng->uniform(lower_[0], upper_[0]),
+ rng->uniform(lower_[1], upper_[1]),
+ rng->uniform(lower_[2], upper_[2]));
+ return pos;
+}
+
+bool AABB::test_AABB(const Real3& l, const Real3& u) const
+{
+ return collision::test_AABB_AABB(lower_, upper_, l, u);
+}
+
+bool AABB::test_segment(const Real3& p0, const Real3& p1) const
+{
+ return collision::test_segment_AABB(p0, p1, lower_, upper_);
+}
+
+std::pair<bool, Real> AABB::intersect_ray(const Real3& p, const Real3& d) const
+{
+ Real tmin;
+ Real3 q;
+ const bool retval(collision::intersect_ray_AABB(p, d, lower_, upper_, tmin, q));
+ return std::make_pair(retval, tmin);
+}
+
+}
diff --git a/ecell4/core/AABB.hpp b/ecell4/core/AABB.hpp
new file mode 100644
index 0000000..a69ad47
--- /dev/null
+++ b/ecell4/core/AABB.hpp
@@ -0,0 +1,96 @@
+#ifndef __ECELL4_AABB_HPP
+#define __ECELL4_AABB_HPP
+
+#include "Shape.hpp"
+#include "shape_operators.hpp"
+
+namespace ecell4
+{
+
+struct AABB
+ : public Shape
+{
+ AABB()
+ : lower_(), upper_()
+ {
+ ;
+ }
+
+ AABB(const Real3& lower, const Real3& upper)
+ : lower_(lower), upper_(upper)
+ {
+ ;
+ }
+
+ AABB(const AABB& rhs)
+ : lower_(rhs.lower()), upper_(rhs.upper())
+ {
+ ;
+ }
+
+ const Real3& lower() const
+ {
+ return lower_;
+ }
+
+ const Real3& upper() const
+ {
+ return upper_;
+ }
+
+ const Real3 center() const
+ {
+ return multiply(upper_ + lower_, 0.5);
+ }
+
+ const Real3 radius() const
+ {
+ return multiply(upper_ - lower_, 0.5);
+ }
+
+ Real distance_sq(const Real3 pos) const;
+ Real distance(const Real3& pos) const;
+
+ Real is_inside(const Real3& coord) const
+ {
+ return distance(coord);
+ }
+
+ Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+ bool test_segment(const Real3& p0, const Real3& p1) const;
+ std::pair<bool, Real> intersect_ray(const Real3& p, const Real3& d) const;
+
+ bool test_ray(const Real3& p, const Real3& d) const
+ {
+ return intersect_ray(p, d).first;
+ }
+
+ inline Real3 corner(const int& n) const
+ {
+ const Real3 p(
+ ((n & 1) ? upper_[0] : lower_[0]),
+ ((n & 2) ? upper_[1] : lower_[1]),
+ ((n & 4) ? upper_[2] : lower_[2]));
+ return p;
+ }
+
+ dimension_kind dimension() const
+ {
+ return THREE;
+ }
+
+ Surface surface() const
+ {
+ return Surface(boost::shared_ptr<Shape>(new AABB(*this)));
+ }
+
+protected:
+
+ Real3 lower_, upper_;
+};
+
+}// ecell4
+
+#endif /* __ECELL4_AABB_HPP */
diff --git a/ecell4/core/AABBSurface.cpp b/ecell4/core/AABBSurface.cpp
new file mode 100644
index 0000000..de7dec6
--- /dev/null
+++ b/ecell4/core/AABBSurface.cpp
@@ -0,0 +1,138 @@
+#include "AABB.hpp"
+#include "AABBSurface.hpp"
+#include "collision.hpp"
+
+
+namespace ecell4
+{
+
+Real AABBSurface::distance_sq(const Real3 pos) const
+{
+ if(this->_is_inside(pos))
+ {
+ const Real3 dupper = upper_ - pos;
+ const Real3 dlower = lower_ - pos;
+ const Real du = std::min(std::min(dupper[0], dupper[1]), dupper[2]);
+ const Real dl = std::min(std::min(dlower[0], dlower[1]), dlower[2]);
+ const Real dmin = std::min(du, dl);
+ return dmin * dmin;
+ }
+ else
+ {
+ return collision::distance_sq_point_AABB(pos, AABB(lower_, upper_));
+ }
+}
+
+Real AABBSurface::distance(const Real3& pos) const
+{
+ if(this->_is_inside(pos))
+ {
+ const Real3 dupper = upper_ - pos;
+ const Real3 dlower = lower_ - pos;
+ const Real du = std::min(std::min(dupper[0], dupper[1]), dupper[2]);
+ const Real dl = std::min(std::min(dlower[0], dlower[1]), dlower[2]);
+ return std::min(du, dl);
+ }
+ else
+ {
+ return sqrt(collision::distance_sq_point_AABB(pos, AABB(lower_, upper_)));
+ }
+}
+
+Real3 AABBSurface::draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ const Real Sxy = (upper_[0] - lower_[0]) * (upper_[1] - lower_[1]);
+ const Real Syz = (upper_[1] - lower_[1]) * (upper_[2] - lower_[2]);
+ const Real Szx = (upper_[1] - lower_[1]) * (upper_[0] - lower_[0]);
+ const Real Stot = (Sxy + Syz + Szx) * 2;
+ Real rnd = rng->uniform(0., Stot);
+
+ if((rnd -= Sxy) < 0.)
+ {
+ return Real3(rng->uniform(lower_[0], upper_[0]),
+ rng->uniform(lower_[1], upper_[1]),
+ lower_[2]);
+ }
+ else if((rnd -= Sxy) < 0.)
+ {
+ return Real3(rng->uniform(lower_[0], upper_[0]),
+ rng->uniform(lower_[1], upper_[1]),
+ upper_[2]);
+ }
+ else if((rnd -= Syz) < 0.)
+ {
+ return Real3(lower_[0],
+ rng->uniform(lower_[1], upper_[1]),
+ rng->uniform(lower_[2], upper_[2]));
+ }
+ else if((rnd -= Syz) < 0.)
+ {
+ return Real3(upper_[0],
+ rng->uniform(lower_[1], upper_[1]),
+ rng->uniform(lower_[2], upper_[2]));
+ }
+ else if((rnd -= Szx) < 0.)
+ {
+ return Real3(rng->uniform(lower_[0], upper_[0]),
+ lower_[1],
+ rng->uniform(lower_[2], upper_[2]));
+ }
+ else if((rnd -= Szx) < 0.)
+ {
+ return Real3(rng->uniform(lower_[0], upper_[0]),
+ upper_[1],
+ rng->uniform(lower_[2], upper_[2]));
+ }
+ else
+ {
+ throw std::logic_error("invalid random number");
+ }
+}
+
+bool AABBSurface::test_AABB(const Real3& l, const Real3& u) const
+{// same as AABB case?
+ return collision::test_AABB_AABB(lower_, upper_, l, u);
+}
+
+bool AABBSurface::test_segment(const Real3& p0, const Real3& p1) const
+{
+ if(this->_is_inside(p0) && this->_is_inside(p1))
+ {
+ return false;
+ }
+ else if(this->_is_inside(p0) || this->_is_inside(p1))
+ {
+ return true;
+ }
+ else
+ {
+ return collision::test_segment_AABB(p0, p1, lower_, upper_);
+ }
+}
+
+std::pair<bool, Real> AABBSurface::intersect_ray(const Real3& p, const Real3& d) const
+{
+ if(this->_is_inside(p))
+ {
+ Real tmin = inf;
+ for(std::size_t i=0; i<3; ++i)
+ {
+ if(std::abs(d[i]) < epsilon) continue;
+ const Real tmp = (d[i] > 0) ? (this->upper_[i] - p[i]) / d[i] :
+ (this->lower_[i] - p[i]) / d[i] ;
+ tmin = std::min(tmin, tmp);
+ }
+ bool retval(tmin <= 1.0);
+ return std::make_pair(retval, tmin);
+ }
+ else
+ {
+ Real tmin;
+ Real3 q;
+ const bool retval(collision::intersect_ray_AABB(p, d, lower_, upper_, tmin, q));
+ return std::make_pair(retval, tmin);
+ }
+}
+
+}// ecell4
diff --git a/ecell4/core/AABBSurface.hpp b/ecell4/core/AABBSurface.hpp
new file mode 100644
index 0000000..53492ac
--- /dev/null
+++ b/ecell4/core/AABBSurface.hpp
@@ -0,0 +1,105 @@
+#ifndef __ECELL4_AABB_SURFACE_HPP
+#define __ECELL4_AABB_SURFACE_HPP
+
+#include "Shape.hpp"
+#include "shape_operators.hpp"
+
+namespace ecell4
+{
+
+struct AABBSurface
+ : public Shape
+{
+ AABBSurface()
+ : lower_(), upper_()
+ {
+ ;
+ }
+
+ AABBSurface(const Real3& lower, const Real3& upper)
+ : lower_(lower), upper_(upper)
+ {
+ ;
+ }
+
+ AABBSurface(const AABBSurface& rhs)
+ : lower_(rhs.lower()), upper_(rhs.upper())
+ {
+ ;
+ }
+
+ const Real3& lower() const
+ {
+ return lower_;
+ }
+
+ const Real3& upper() const
+ {
+ return upper_;
+ }
+
+ const Real3 center() const
+ {
+ return multiply(upper_ + lower_, 0.5);
+ }
+
+ const Real3 radius() const
+ {
+ return multiply(upper_ - lower_, 0.5);
+ }
+
+ Real distance_sq(const Real3 pos) const;
+ Real distance(const Real3& pos) const;
+
+ Real is_inside(const Real3& coord) const
+ {
+ if(this->_is_inside(coord))
+ return -1. * this->distance(coord);
+ else
+ return this->distance(coord);
+ }
+
+ bool _is_inside(const Real3& coord) const
+ {
+ return (lower_[0] <= coord[0] && coord[0] <= upper_[0]) &&
+ (lower_[1] <= coord[1] && coord[1] <= upper_[1]) &&
+ (lower_[2] <= coord[2] && coord[2] <= upper_[2]);
+ }
+
+ Real3 draw_position(boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+ bool test_segment(const Real3& p0, const Real3& p1) const;
+ std::pair<bool, Real> intersect_ray(const Real3& p, const Real3& d) const;
+
+ bool test_ray(const Real3& p, const Real3& d) const
+ {
+ return intersect_ray(p, d).first;
+ }
+
+ inline Real3 corner(const int& n) const
+ {
+ const Real3 p(
+ ((n & 1) ? upper_[0] : lower_[0]),
+ ((n & 2) ? upper_[1] : lower_[1]),
+ ((n & 4) ? upper_[2] : lower_[2]));
+ return p;
+ }
+
+ dimension_kind dimension() const
+ {
+ return TWO;
+ }
+
+ Surface surface() const
+ {
+ return Surface(boost::shared_ptr<Shape>(new AABBSurface(*this)));
+ }
+
+protected:
+
+ Real3 lower_, upper_;
+};
+
+}// ecell4
+
+#endif /* __ECELL4_AABB_SURFACE_HPP */
diff --git a/ecell4/core/CMakeLists.txt b/ecell4/core/CMakeLists.txt
new file mode 100644
index 0000000..8acb66b
--- /dev/null
+++ b/ecell4/core/CMakeLists.txt
@@ -0,0 +1,63 @@
+# SET(CPACK_GENERATOR "DEB")
+# SET(CPACK_DEBIAN_PACKAGE_DEPENDS "libgsl0-dev (>= 1.16+dfsg-1ubuntu1), libhdf5-serial-dev (>= 1.8.11-5ubuntu7), libboost-dev (>= 1.54.0.1ubuntu1)")
+# SET(CPACK_PACKAGE_CONTACT "Kozo Nishida <knishida at riken.jp>")
+# SET(CPACK_DEBIAN_PACKAGE_MAINTAINER "Kozo Nishida <knishida at riken.jp>")
+# INCLUDE(CPack)
+
+set(ECELL4_VERSION ${PROJECT_VERSION})
+
+configure_file(
+ ${CMAKE_CURRENT_SOURCE_DIR}/config.h.in
+ ${CMAKE_CURRENT_BINARY_DIR}/config.h)
+
+if (NO_SHARED)
+ return()
+endif()
+
+# set(CPP_FILES
+# CompartmentSpace.cpp Context.cpp Integer3.cpp Journal.cpp ReactionRule.cpp
+# LatticeSpace.cpp Model.cpp NetworkModel.cpp NetfreeModel.cpp ParticleSpace.cpp
+# Real3.cpp RandomNumberGenerator.cpp Species.cpp UnitSpecies.cpp
+# Sphere.cpp Cylinder.cpp SubvolumeSpace.cpp ParticleSpaceCellListImpl.cpp
+# LatticeSpaceCellListImpl.cpp collision.cpp Rod.cpp AABB.cpp AABBSurface.cpp
+# PlanarSurface.cpp Mesh.cpp observers.cpp extras.cpp)
+
+# set(HPP_FILES
+# CompartmentSpace.hpp DynamicPriorityQueue.hpp LatticeSpace.hpp
+# MolecularType.hpp Particle.hpp Real3.hpp ReactionRule.hpp Space.hpp
+# VacantType.hpp extras.hpp linear_algebra.hpp CompartmentSpaceHDF5Writer.hpp
+# EventScheduler.hpp Identifier.hpp LatticeSpaceHDF5Writer.hpp
+# SubvolumeSpace.hpp SubvolumeSpaceHDF5Writer.hpp
+# MolecularTypeBase.hpp ParticleSpace.hpp RandomNumberGenerator.hpp
+# SerialIDGenerator.hpp Species.hpp Voxel.hpp functions.hpp swap.hpp ModelWrapper.hpp
+# Context.hpp Integer3.hpp Journal.hpp Model.hpp NetworkModel.hpp NetfreeModel.hpp
+# ParticleSpaceHDF5Writer.hpp Reaction.hpp Simulator.hpp SimulatorBase.hpp
+# UnitSpecies.hpp observers.hpp exceptions.hpp get_mapper_mf.hpp types.hpp
+# Shape.hpp Sphere.hpp Cylinder.hpp AABB.hpp AABBSurface.hpp StructureType.hpp
+# ParticleSpaceCellListImpl.hpp LatticeSpaceCellListImpl.hpp
+# PlanarSurface.hpp Rod.hpp collision.hpp
+# comparators.hpp SimulatorFactory.hpp Mesh.hpp shape_operators.hpp)
+
+file(GLOB CPP_FILES *.cpp)
+file(GLOB HPP_FILES *.hpp)
+
+add_library(ecell4-core SHARED
+ ${CPP_FILES} ${HPP_FILES} "${CMAKE_CURRENT_BINARY_DIR}/config.h")
+
+set(ECELL4_SHARED_DIRS ${CMAKE_CURRENT_BINARY_DIR}:${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+
+if(WITH_VTK AND NOT VTK_LIBRARIES)
+ target_link_libraries(ecell4-core
+ ${HDF5_LIBRARIES} ${Boost_LIBRARIES} ${GSL_LIBRARIES} ${GSL_CBLAS_LIBRARIES}
+ vtkHybrid vtkWidgets)
+else()
+ target_link_libraries(ecell4-core
+ ${HDF5_LIBRARIES} ${Boost_LIBRARIES} ${GSL_LIBRARIES} ${GSL_CBLAS_LIBRARIES}
+ ${VTK_LIBRARIES})
+endif()
+
+add_subdirectory(tests)
+
+install(TARGETS ecell4-core DESTINATION lib)
+install(FILES "${CMAKE_CURRENT_BINARY_DIR}/config.h" ${HPP_FILES}
+ DESTINATION "include/ecell4/core")
diff --git a/ecell4/core/CompartmentSpace.cpp b/ecell4/core/CompartmentSpace.cpp
new file mode 100644
index 0000000..95e77ae
--- /dev/null
+++ b/ecell4/core/CompartmentSpace.cpp
@@ -0,0 +1,159 @@
+#include <stdexcept>
+#include <numeric>
+
+#include "exceptions.hpp"
+#include "functions.hpp"
+#include "Context.hpp"
+#include "CompartmentSpace.hpp"
+
+
+namespace ecell4
+{
+
+const Real CompartmentSpaceVectorImpl::volume() const
+{
+ return volume_;
+}
+
+std::vector<Species> CompartmentSpaceVectorImpl::list_species() const
+{
+ return species_; // return a copy
+}
+
+bool CompartmentSpaceVectorImpl::has_species(const Species& sp) const
+{
+ return std::find(species_.begin(), species_.end(), sp) != species_.end();
+}
+
+void CompartmentSpaceVectorImpl::set_volume(const Real& volume)
+{
+ if (volume <= 0)
+ {
+ throw std::invalid_argument("The volume must be positive.");
+ }
+
+ volume_ = volume;
+ const Real L(cbrt(volume));
+ edge_lengths_ = Real3(L, L, L);
+}
+
+void CompartmentSpaceVectorImpl::reserve_species(const Species& sp)
+{
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i != index_map_.end())
+ {
+ throw AlreadyExists("Species already exists");
+ }
+
+ index_map_.insert(std::make_pair(sp, num_molecules_.size()));
+ species_.push_back(sp);
+ num_molecules_.push_back(0);
+}
+
+void CompartmentSpaceVectorImpl::release_species(const Species& sp)
+{
+ species_map_type::iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ std::ostringstream message;
+ message << "Speices [" << sp.serial() << "] not found";
+ throw NotFound(message.str()); // use boost::format if it's allowed
+ }
+
+ species_map_type::mapped_type
+ idx((*i).second), last_idx(num_molecules_.size() - 1);
+ if (idx != last_idx)
+ {
+ species_container_type::size_type const
+ idx_(static_cast<species_container_type::size_type>(idx)),
+ last_idx_(static_cast<species_container_type::size_type>(last_idx));
+ const Species& last_sp(species_[last_idx_]);
+ species_[idx_] = last_sp;
+ num_molecules_[idx] = num_molecules_[last_idx];
+ index_map_[last_sp] = idx;
+ }
+
+ species_.pop_back();
+ num_molecules_.pop_back();
+ index_map_.erase(sp);
+}
+
+Integer CompartmentSpaceVectorImpl::num_molecules(const Species& sp) const
+{
+ SpeciesExpressionMatcher sexp(sp);
+ Integer retval(0);
+ for (species_map_type::const_iterator i(index_map_.begin());
+ i != index_map_.end(); ++i)
+ {
+ if (sexp.match((*i).first))
+ {
+ do
+ {
+ retval += num_molecules_[(*i).second];
+ } while (sexp.next());
+ }
+ }
+ return retval;
+}
+
+Integer CompartmentSpaceVectorImpl::num_molecules_exact(const Species& sp) const
+{
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ // throw NotFound("Species not found");
+ return 0;
+ }
+ return num_molecules_[(*i).second];
+}
+
+void CompartmentSpaceVectorImpl::add_molecules(
+ const Species& sp, const Integer& num)
+{
+ if (num < 0)
+ {
+ std::ostringstream message;
+ message << "The number of molecules must be positive. [" << sp.serial() << "]";
+ throw std::invalid_argument(message.str());
+ }
+
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ // throw NotFound("Species not found");
+ reserve_species(sp);
+ i = index_map_.find(sp);
+ }
+
+ num_molecules_[(*i).second] += num;
+}
+
+void CompartmentSpaceVectorImpl::remove_molecules(
+ const Species& sp, const Integer& num)
+{
+ if (num < 0)
+ {
+ std::ostringstream message;
+ message << "The number of molecules must be positive. [" << sp.serial() << "]";
+ throw std::invalid_argument(message.str());
+ }
+
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ std::ostringstream message;
+ message << "Speices [" << sp.serial() << "] not found";
+ throw NotFound(message.str()); // use boost::format if it's allowed
+ }
+
+ if (num_molecules_[(*i).second] < num)
+ {
+ std::ostringstream message;
+ message << "The number of molecules cannot be negative. [" << sp.serial() << "]";
+ throw std::invalid_argument(message.str());
+ }
+
+ num_molecules_[(*i).second] -= num;
+}
+
+} // ecell4
diff --git a/ecell4/core/CompartmentSpace.hpp b/ecell4/core/CompartmentSpace.hpp
new file mode 100644
index 0000000..9cc6eb9
--- /dev/null
+++ b/ecell4/core/CompartmentSpace.hpp
@@ -0,0 +1,261 @@
+#ifndef __ECELL4_COMPARTMENT_SPACE_HPP
+#define __ECELL4_COMPARTMENT_SPACE_HPP
+
+#include "get_mapper_mf.hpp"
+#include "types.hpp"
+#include "exceptions.hpp"
+#include "Species.hpp"
+#include "Space.hpp"
+
+#ifdef WITH_HDF5
+#include "CompartmentSpaceHDF5Writer.hpp"
+#endif
+
+namespace ecell4
+{
+
+class CompartmentSpace
+ : public Space
+{
+public:
+
+ CompartmentSpace()
+ : t_(0.0)
+ {
+ ;
+ }
+
+ virtual ~CompartmentSpace()
+ {
+ ; // do nothing
+ }
+
+ // SpaceTraits
+
+ const Real t() const
+ {
+ return t_;
+ }
+
+ void set_t(const Real& t)
+ {
+ if (t < 0.0)
+ {
+ throw std::invalid_argument("the time must be positive.");
+ }
+ t_ = t;
+ }
+
+ // CompartmentSpaceTraits
+
+ virtual const Real3& edge_lengths() const
+ {
+ throw NotImplemented("edge_lengths() not implemented");
+ }
+
+ virtual void reset(const Real3& edge_lengths)
+ {
+ throw NotImplemented(
+ "reset(const Real3&) not implemented");
+ }
+
+ /**
+ * get volume.
+ * this function is a part of the trait of CompartmentSpace.
+ * @return a volume (m^3) Real
+ */
+ virtual const Real volume() const
+ {
+ throw NotImplemented("volume() not implemented");
+ }
+
+ /**
+ * get the number of molecules
+ * this function is a part of the trait of CompartmentSpace.
+ * @param sp a species
+ * @return a number of molecules Integer
+ */
+
+ virtual Integer num_molecules(const Species& sp) const
+ {
+ return num_molecules_exact(sp);
+ }
+
+ virtual Integer num_molecules_exact(const Species& sp) const
+ {
+ throw NotImplemented("num_molecules_exact(const Species&) not implemented");
+ }
+
+ virtual Real get_value(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules(sp));
+ }
+
+ virtual Real get_value_exact(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules_exact(sp));
+ }
+
+ /**
+ * get all species whitin the space.
+ * this function is a part of the trait of CompartmentSpace.
+ * @return a list of species
+ */
+ virtual std::vector<Species> list_species() const
+ {
+ throw NotImplemented("list_species() not implemented");
+ }
+
+ virtual bool has_species(const Species& sp) const
+ {
+ throw NotImplemented("has_species(const Species&) not implemented");
+ }
+
+ // CompartSpace member functions
+
+ /**
+ * set volume.
+ * this function is a member of CompartmentSpace.
+ * @param volume a nonzero positive Real value
+ */
+ virtual void set_volume(const Real& volume) = 0;
+
+ /**
+ * increase the number of molecules.
+ * this function is a member of CompartmentSpace.
+ * @param sp a species
+ * @param num a number of molecules
+ */
+ virtual void add_molecules(const Species& sp, const Integer& num) = 0;
+
+ /**
+ * decrease the number of molecules.
+ * this function is a member of CompartmentSpace.
+ * @param sp a species
+ * @param num a number of molecules
+ */
+ virtual void remove_molecules(const Species& sp, const Integer& num) = 0;
+
+ virtual void set_value(const Species& sp, const Real value)
+ {
+ const Integer num1 = static_cast<Integer>(value);
+ const Integer num2 = num_molecules_exact(sp);
+ if (num1 > num2)
+ {
+ add_molecules(sp, num1 - num2);
+ }
+ else if (num1 < num2)
+ {
+ remove_molecules(sp, num2 - num1);
+ }
+ }
+
+#ifdef WITH_HDF5
+ // Optional members
+
+ virtual void save_hdf5(H5::Group* root) const = 0;
+ virtual void load_hdf5(const H5::Group& root) = 0;
+#endif
+
+protected:
+
+ Real t_;
+};
+
+class CompartmentSpaceVectorImpl
+ : public CompartmentSpace
+{
+protected:
+
+ typedef CompartmentSpace base_type;
+ typedef std::vector<Integer> num_molecules_container_type;
+ typedef std::vector<Species> species_container_type;
+ typedef utils::get_mapper_mf<
+ Species, num_molecules_container_type::size_type>::type species_map_type;
+
+public:
+
+ CompartmentSpaceVectorImpl(const Real3& edge_lengths)
+ {
+ reset(edge_lengths);
+ }
+
+ const Real3& edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ void reset(const Real3& edge_lengths)
+ {
+ base_type::t_ = 0.0;
+ index_map_.clear();
+ num_molecules_.clear();
+ species_.clear();
+
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ if (edge_lengths[dim] <= 0)
+ {
+ throw std::invalid_argument("the edge length must be positive.");
+ }
+ }
+
+ edge_lengths_ = edge_lengths;
+ volume_ = edge_lengths[0] * edge_lengths[1] * edge_lengths[2];
+ }
+
+ // CompartmentSpaceTraits
+
+ const Real volume() const;
+ Integer num_molecules(const Species& sp) const;
+ Integer num_molecules_exact(const Species& sp) const;
+ bool has_species(const Species& sp) const;
+
+ // CompartmentSpace member functions
+
+ void set_volume(const Real& volume);
+ void add_molecules(const Species& sp, const Integer& num);
+ void remove_molecules(const Species& sp, const Integer& num);
+
+ // Optional members
+
+ std::vector<Species> list_species() const;
+
+ virtual void save(const std::string& filename) const
+ {
+ throw NotSupported(
+ "save(const std::string) is not supported by this space class");
+ }
+
+#ifdef WITH_HDF5
+ void save_hdf5(H5::Group* root) const
+ {
+ typedef CompartmentSpaceHDF5Traits<CompartmentSpaceVectorImpl> traits_type;
+ save_compartment_space<traits_type>(*this, root);
+ }
+
+ void load_hdf5(const H5::Group& root)
+ {
+ typedef CompartmentSpaceHDF5Traits<CompartmentSpaceVectorImpl> traits_type;
+ load_compartment_space<traits_type>(root, this);
+ }
+#endif
+
+protected:
+
+ void reserve_species(const Species& sp);
+ void release_species(const Species& sp);
+
+protected:
+
+ Real3 edge_lengths_;
+ Real volume_;
+
+ num_molecules_container_type num_molecules_;
+ species_container_type species_;
+ species_map_type index_map_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_COMPARTMENT_SPACE_HPP */
diff --git a/ecell4/core/CompartmentSpaceHDF5Writer.hpp b/ecell4/core/CompartmentSpaceHDF5Writer.hpp
new file mode 100644
index 0000000..f4a54dc
--- /dev/null
+++ b/ecell4/core/CompartmentSpaceHDF5Writer.hpp
@@ -0,0 +1,253 @@
+#ifndef __ECELL4_COMPARTMENT_SPACE_HDF5_WRITER_HPP
+#define __ECELL4_COMPARTMENT_SPACE_HDF5_WRITER_HPP
+
+#include <cstring>
+#include <boost/scoped_ptr.hpp>
+#include <boost/scoped_array.hpp>
+
+#include <hdf5.h>
+#include <H5Cpp.h>
+
+#include "get_mapper_mf.hpp"
+#include "types.hpp"
+#include "Species.hpp"
+
+
+namespace ecell4
+{
+
+struct H5DataTypeTraits_uint32_t
+{
+ typedef uint32_t type;
+
+ static const H5::DataType& get()
+ {
+ return H5::PredType::STD_I32LE;
+ }
+};
+
+struct H5DataTypeTraits_double
+{
+ typedef double type;
+
+ static const H5::DataType& get()
+ {
+ return H5::PredType::IEEE_F64LE;
+ }
+};
+
+template<typename Tspace_, typename Tdata_>
+struct CompartmentSpaceHDF5TraitsBase
+{
+ typedef Tspace_ space_type;
+ typedef Tdata_ num_molecules_traits_type;
+ typedef typename num_molecules_traits_type::type num_molecules_type;
+
+ typedef struct species_id_table_struct {
+ uint32_t sid;
+ char serial[32]; // species' serial may exceed the limit
+ } species_id_table_struct;
+
+ static H5::CompType get_species_id_table_struct_memtype()
+ {
+ H5::CompType mtype_id_table_struct(sizeof(species_id_table_struct));
+ // const H5std_string name1("sid");
+ // const H5std_string name2("serial");
+ // mtype_id_table_struct.insertMember(
+ // name1, HOFFSET(species_id_table_struct, sid),
+ // H5::PredType::STD_I32LE);
+ // mtype_id_table_struct.insertMember(
+ // name2, HOFFSET(species_id_table_struct, serial),
+ // H5::StrType(H5::PredType::C_S1, 32));
+#define INSERT_MEMBER(member, type) \
+ H5Tinsert(mtype_id_table_struct.getId(), #member,\
+ HOFFSET(species_id_table_struct, member), type.getId())
+ INSERT_MEMBER(sid, H5::PredType::STD_I32LE);
+ INSERT_MEMBER(serial, H5::StrType(H5::PredType::C_S1, 32));
+#undef INSERT_MEMBER
+ return mtype_id_table_struct;
+ }
+
+ typedef struct species_num_struct {
+ uint32_t sid;
+ num_molecules_type num_molecules;
+ } species_num_struct;
+
+ static H5::CompType get_species_num_struct_memtype()
+ {
+ H5::CompType mtype_num_struct(sizeof(species_num_struct));
+ // const H5std_string name1("sid");
+ // const H5std_string name2("num_molecules");
+ // mtype_num_struct.insertMember(
+ // name1, HOFFSET(species_num_struct, sid),
+ // H5::PredType::STD_I32LE);
+ // mtype_num_struct.insertMember(
+ // name2,
+ // HOFFSET(species_num_struct, num_molecules),
+ // num_molecules_traits_type::get());
+#define INSERT_MEMBER(member, type) \
+ H5Tinsert(mtype_num_struct.getId(), #member,\
+ HOFFSET(species_num_struct, member), type.getId())
+ INSERT_MEMBER(sid, H5::PredType::STD_I32LE);
+ INSERT_MEMBER(num_molecules, num_molecules_traits_type::get());
+#undef INSERT_MEMBER
+ return mtype_num_struct;
+ }
+
+ virtual num_molecules_type getter(
+ const space_type& space, const Species& sp) const = 0;
+ virtual void setter(
+ space_type& space, const Species& sp, const num_molecules_type& value) const = 0;
+};
+
+template<typename Tspace_>
+struct CompartmentSpaceHDF5Traits
+ : public CompartmentSpaceHDF5TraitsBase<Tspace_, H5DataTypeTraits_uint32_t>
+{
+ typedef CompartmentSpaceHDF5TraitsBase<Tspace_, H5DataTypeTraits_uint32_t> base_type;
+ typedef typename base_type::num_molecules_type num_molecules_type;
+ typedef typename base_type::space_type space_type;
+
+ num_molecules_type getter(const space_type& space, const Species& sp) const
+ {
+ return space.num_molecules_exact(sp);
+ }
+
+ void setter(
+ Tspace_& space, const Species& sp, const num_molecules_type& value) const
+ {
+ space.add_molecules(sp, value);
+ }
+};
+
+// template<typename Tspace_, typename Tdata_>
+template<typename Ttraits_>
+void save_compartment_space(const typename Ttraits_::space_type& space, H5::Group* root)
+{
+ // typedef CompartmentSpaceHDF5Traits<Tdata_> traits_type;
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::species_id_table_struct species_id_table_struct;
+ typedef typename traits_type::species_num_struct species_num_struct;
+
+ // attributes
+ const uint32_t space_type = static_cast<uint32_t>(Space::COMPARTMENT);
+ H5::Attribute attr_space_type(
+ root->createAttribute(
+ "type", H5::PredType::STD_I32LE, H5::DataSpace(H5S_SCALAR)));
+ attr_space_type.write(H5::PredType::STD_I32LE, &space_type);
+
+ const double t(space.t());
+ H5::Attribute attr_t(root->createAttribute(
+ "t", H5DataTypeTraits_double::get(), H5::DataSpace(H5S_SCALAR)));
+ attr_t.write(attr_t.getDataType(), &t);
+
+ const double volume(space.volume());
+ H5::Attribute attr_volume(root->createAttribute(
+ "volume", H5DataTypeTraits_double::get(), H5::DataSpace(H5S_SCALAR)));
+ attr_volume.write(attr_volume.getDataType(), &volume);
+
+ const std::vector<Species> species_list(space.list_species());
+ const std::vector<Species>::size_type num_species(species_list.size());
+
+ boost::scoped_array<species_id_table_struct>
+ species_id_table(new species_id_table_struct[num_species]);
+ boost::scoped_array<species_num_struct>
+ species_num_table(new species_num_struct[num_species]);
+
+ for(unsigned int i(0); i < num_species; ++i)
+ {
+ species_id_table[i].sid = i + 1;
+ std::strcpy(
+ species_id_table[i].serial, species_list[i].serial().c_str());
+
+ species_num_table[i].sid = i + 1;
+ species_num_table[i].num_molecules =
+ space.num_molecules(species_list[i]);
+ }
+
+ const int RANK = 1;
+ hsize_t dim[1];
+ dim[0] = num_species;
+ H5::DataSpace dataspace(RANK, dim);
+
+ boost::scoped_ptr<H5::DataSet> dataset_id_table(new H5::DataSet(
+ root->createDataSet(
+ "species", traits_type::get_species_id_table_struct_memtype(),
+ dataspace)));
+ boost::scoped_ptr<H5::DataSet> dataset_num_table(new H5::DataSet(
+ root->createDataSet(
+ "num_molecules", traits_type::get_species_num_struct_memtype(),
+ dataspace)));
+ dataset_id_table->write(
+ species_id_table.get(), dataset_id_table->getDataType());
+ dataset_num_table->write(
+ species_num_table.get(), dataset_num_table->getDataType());
+
+ const Real3 edge_lengths = space.edge_lengths();
+ const hsize_t dims[] = {3};
+ const H5::ArrayType lengths_type(H5::PredType::NATIVE_DOUBLE, 1, dims);
+ H5::Attribute attr_lengths(
+ root->createAttribute(
+ "edge_lengths", lengths_type, H5::DataSpace(H5S_SCALAR)));
+ double lengths[] = {edge_lengths[0], edge_lengths[1], edge_lengths[2]};
+ attr_lengths.write(lengths_type, lengths);
+}
+
+// template<typename Tspace_, typename Tdata_>
+template<typename Ttraits_>
+void load_compartment_space(const H5::Group& root, typename Ttraits_::space_type* space)
+{
+ // typedef CompartmentSpaceHDF5Traits<Tdata_> traits_type;
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::num_molecules_type num_molecules_type;
+ typedef typename traits_type::species_id_table_struct species_id_table_struct;
+ typedef typename traits_type::species_num_struct species_num_struct;
+
+ Real3 edge_lengths;
+ const hsize_t dims[] = {3};
+ const H5::ArrayType lengths_type(H5::PredType::NATIVE_DOUBLE, 1, dims);
+ root.openAttribute("edge_lengths").read(lengths_type, &edge_lengths);
+ space->reset(edge_lengths);
+
+ double t;
+ root.openAttribute("t").read(H5DataTypeTraits_double::get(), &t);
+ space->set_t(t);
+
+ {
+ H5::DataSet species_dset(root.openDataSet("species"));
+ const unsigned int num_species(
+ species_dset.getSpace().getSimpleExtentNpoints());
+ boost::scoped_array<species_id_table_struct> species_id_table(
+ new species_id_table_struct[num_species]);
+ species_dset.read(
+ species_id_table.get(),
+ traits_type::get_species_id_table_struct_memtype());
+ species_dset.close();
+
+ H5::DataSet num_dset(root.openDataSet("num_molecules"));
+ boost::scoped_array<species_num_struct> species_num_table(
+ new species_num_struct[num_species]);
+ num_dset.read(
+ species_num_table.get(),
+ traits_type::get_species_num_struct_memtype());
+ num_dset.close();
+
+ typename utils::get_mapper_mf<uint32_t, num_molecules_type>::type
+ num_molecules_cache;
+ for (unsigned int i(0); i < num_species; ++i)
+ {
+ num_molecules_cache[species_num_table[i].sid]
+ = species_num_table[i].num_molecules;
+ }
+ for (unsigned int i(0); i < num_species; ++i)
+ {
+ space->add_molecules(
+ Species(species_id_table[i].serial),
+ num_molecules_cache[species_id_table[i].sid]);
+ }
+ }
+}
+
+} // ecell4
+
+#endif /* __ECELL4_COMPARTMENT_SPACE_HDF5_WRITER_HPP */
diff --git a/ecell4/core/Context.cpp b/ecell4/core/Context.cpp
new file mode 100644
index 0000000..56e7688
--- /dev/null
+++ b/ecell4/core/Context.cpp
@@ -0,0 +1,791 @@
+#include "Context.hpp"
+#include <string>
+
+
+namespace ecell4
+{
+
+bool is_wildcard(const std::string& name)
+{
+ return (name.size() > 0 && name[0] == '_');
+}
+
+bool is_unnamed_wildcard(const std::string& name)
+{
+ return name == "_";
+}
+
+bool is_named_wildcard(const std::string& name)
+{
+ return (name.size() > 1 && name[0] == '_' && !is_pass_wildcard(name));
+}
+
+bool is_pass_wildcard(const std::string& name)
+{
+ return name == "_0";
+}
+
+std::pair<bool, MatchObject::context_type> uspmatch(
+ const UnitSpecies& pttrn, const UnitSpecies& usp,
+ const MatchObject::context_type& org)
+{
+ std::pair<bool, MatchObject::context_type>
+ retval(std::make_pair(false, org));
+ MatchObject::context_type& ctx(retval.second);
+
+ if (is_wildcard(pttrn.name()))
+ {
+ if (is_pass_wildcard(pttrn.name()))
+ {
+ throw NotSupported(
+ "A pass wildcard '_0' is not allowed to be a name of Species.");
+ }
+ else if (is_named_wildcard(pttrn.name()))
+ {
+ MatchObject::context_type::variable_container_type::const_iterator
+ itr(ctx.globals.find(pttrn.name()));
+ if (itr == ctx.globals.end())
+ {
+ ctx.globals[pttrn.name()] = usp.name();
+ }
+ else if ((*itr).second != usp.name())
+ {
+ return retval;
+ }
+ }
+ }
+ else if (pttrn.name() != usp.name())
+ {
+ return retval;
+ }
+
+ for (UnitSpecies::container_type::const_iterator j(pttrn.begin());
+ j != pttrn.end(); ++j)
+ {
+ if (usp.has_site((*j).first))
+ {
+ const UnitSpecies::site_type& site(usp.get_site((*j).first));
+
+ if ((*j).second.first != "")
+ {
+ if (site.first == "")
+ {
+ return retval;
+ }
+ else if (is_pass_wildcard((*j).second.first))
+ {
+ throw NotSupported(
+ "A pass wildcard '_0' is not allowed to be a state.");
+ }
+ else if (is_unnamed_wildcard((*j).second.first))
+ {
+ ; // do nothing
+ }
+ else if (is_named_wildcard((*j).second.first))
+ {
+ MatchObject::context_type::variable_container_type::const_iterator
+ itr(ctx.globals.find((*j).second.first));
+ if (itr == ctx.globals.end())
+ {
+ ctx.globals[(*j).second.first] = site.first;
+ }
+ else if ((*itr).second != site.first)
+ {
+ return retval;
+ }
+ }
+ else if ((*j).second.first != site.first)
+ {
+ return retval;
+ }
+ }
+
+ if (is_pass_wildcard((*j).second.second))
+ {
+ ; // just skip checking
+ }
+ else if ((*j).second.second == "")
+ {
+ if (site.second != "")
+ {
+ return retval;
+ }
+ }
+ else
+ {
+ if (site.second == "")
+ {
+ return retval;
+ }
+ else if (is_unnamed_wildcard((*j).second.second))
+ {
+ continue;
+ }
+ else if (is_named_wildcard((*j).second.second))
+ {
+ throw NotSupported(
+ "A named wildcard is not allowed to be a bond.");
+ }
+
+ MatchObject::context_type::variable_container_type::const_iterator
+ itr(ctx.locals.find((*j).second.second));
+ if (itr == ctx.locals.end())
+ {
+ ctx.locals[(*j).second.second] = site.second;
+ }
+ else if ((*itr).second != site.second)
+ {
+ return retval;
+ }
+
+ }
+ }
+ else
+ {
+ return retval;
+ }
+ }
+
+ retval.first = true;
+ return retval;
+}
+
+bool __spmatch(
+ Species::container_type::const_iterator itr,
+ const Species::container_type::const_iterator& end,
+ const Species& sp, const MatchObject::context_type& ctx)
+{
+ if (itr == end)
+ {
+ // for (MatchObject::context_type::iterator_container_type::const_iterator
+ // i(ctx.iterators.begin()); i != ctx.iterators.end(); ++i)
+ // std::cout << *i << " ";
+ // std::cout << std::endl;
+ return true;
+ }
+
+ MatchObject obj(*itr);
+ ++itr;
+
+ std::pair<bool, MatchObject::context_type> retval(obj.match(sp, ctx));
+ while (retval.first)
+ {
+ if (__spmatch(itr, end, sp, retval.second))
+ {
+ return true;
+ }
+ retval = obj.next();
+ }
+ return false;
+}
+
+bool spmatch(const Species& pttrn, const Species& sp)
+{
+ SpeciesExpressionMatcher sexp(pttrn);
+ return sexp.match(sp);
+ // MatchObject::context_type ctx;
+ // return __spmatch(pttrn.begin(), pttrn.end(), sp, ctx);
+}
+
+Integer count_spmatches(const Species& pttrn, const Species& sp)
+{
+ MatchObject::context_type::variable_container_type globals;
+ return count_spmatches(pttrn, sp, globals);
+}
+
+Integer count_spmatches(const Species& pttrn, const Species& sp,
+ const MatchObject::context_type::variable_container_type& globals)
+{
+ SpeciesExpressionMatcher sexp(pttrn);
+ if (!sexp.match(sp, globals))
+ {
+ return 0;
+ }
+ Integer n(1);
+ while (sexp.next())
+ {
+ ++n;
+ }
+ return n;
+}
+
+std::pair<bool, MatchObject::context_type> __rrmatch(
+ const ReactionRule& rr,
+ const ReactionRule::reactant_container_type& reactants,
+ const MatchObject::context_type::variable_container_type& globals,
+ ReactionRule::reactant_container_type::const_iterator i,
+ ReactionRule::reactant_container_type::const_iterator j)
+{
+ SpeciesExpressionMatcher m(*i);
+ if (!m.match(*j, globals))
+ {
+ return std::make_pair(false, MatchObject::context_type());
+ }
+
+ ++i;
+ ++j;
+ if (i == rr.reactants().end() || j == reactants.end())
+ {
+ return std::make_pair(true, m.context());
+ }
+
+ do
+ {
+ if (__rrmatch(rr, reactants, m.context().globals, i, j).first)
+ {
+ return std::make_pair(true, m.context());
+ }
+ } while (m.next());
+ return std::make_pair(false, MatchObject::context_type());
+}
+
+bool is_correspondent(const UnitSpecies& usp1, const UnitSpecies& usp2)
+{
+ if (usp1.name() != usp2.name() || usp1.num_sites() != usp2.num_sites())
+ {
+ return false;
+ }
+
+ UnitSpecies::container_type::const_iterator i(usp1.begin()), j(usp2.begin());
+ while (i != usp1.end() && j != usp2.end())
+ {
+ if ((*i).first != (*j).first)
+ {
+ return false;
+ }
+
+ ++i;
+ ++j;
+ }
+ return true;
+}
+
+std::string itos(unsigned int val)
+{
+ std::stringstream ss;
+ ss << val;
+ return ss.str();
+}
+
+unsigned int __tag_units(
+ std::vector<unsigned int>& retval,
+ const unsigned int& group_id, const unsigned int& idx,
+ const std::vector<UnitSpecies>& units,
+ const std::vector<std::vector<std::vector<UnitSpecies>::size_type> >& adj)
+{
+ if (retval[idx] != units.size())
+ {
+ // assert(retval[idx] < group_id);
+ return group_id;
+ }
+
+ retval[idx] = group_id;
+ for (std::vector<std::vector<UnitSpecies>::size_type>::const_iterator
+ i(adj[idx].begin()); i != adj[idx].end(); ++i)
+ {
+ __tag_units(retval, group_id, *i, units, adj);
+ }
+
+ return group_id + 1;
+}
+
+std::pair<std::vector<unsigned int>, unsigned int> tag_units(
+ const std::vector<UnitSpecies>& units,
+ const std::vector<std::vector<std::vector<UnitSpecies>::size_type> >& adj)
+{
+ std::pair<std::vector<unsigned int>, unsigned int> retval;
+ retval.first.resize(units.size(), units.size());
+ retval.second = 0;
+ for (unsigned int idx(0); idx != units.size(); ++idx)
+ {
+ // std::cout << idx << " connects with ";
+ // for (std::vector<std::vector<UnitSpecies>::size_type>::const_iterator
+ // i(adj[idx].begin()); i != adj[idx].end(); ++i)
+ // {
+ // std::cout << *i;
+ // }
+ // std::cout << std::endl;
+
+ retval.second = __tag_units(
+ retval.first, retval.second, idx, units, adj);
+ }
+
+ return retval;
+}
+
+void check_correspondences(
+ const std::vector<UnitSpecies>& reactant_units,
+ const std::vector<UnitSpecies>& product_units,
+ std::vector<std::vector<UnitSpecies>::size_type>& correspo,
+ std::vector<std::vector<UnitSpecies>::size_type>& removed)
+{
+ correspo.clear();
+ removed.clear();
+
+ std::vector<UnitSpecies>::size_type num_units(reactant_units.size());
+ std::vector<UnitSpecies>::size_type idx1(0), idx2(0);
+ for (std::vector<UnitSpecies>::const_iterator i(product_units.begin());
+ i != product_units.end(); ++i, ++idx1)
+ {
+ idx2 = 0;
+ for (std::vector<UnitSpecies>::const_iterator j(reactant_units.begin());
+ j != reactant_units.end(); ++j, ++idx2)
+ {
+ if (is_correspondent(*i, *j))
+ {
+ if (correspo.size() > idx1)
+ {
+ ; //WARN: multiple correspondence found
+ }
+ else if (std::find(correspo.begin(), correspo.end(), idx2)
+ != correspo.end())
+ {
+ ; //WARN: multiple correspondence skipped
+ }
+ else
+ {
+ correspo.push_back(idx2);
+ }
+ }
+ }
+
+ if (correspo.size() == idx1)
+ {
+ correspo.push_back(num_units);
+ ++num_units;
+ }
+ }
+
+ for (std::vector<UnitSpecies>::size_type i(0);
+ i < reactant_units.size(); ++i)
+ {
+ if (std::find(correspo.begin(), correspo.end(), i)
+ == correspo.end())
+ {
+ removed.push_back(i);
+ }
+ }
+}
+
+int concatenate_units(std::vector<UnitSpecies>& units1, const Species& sp, const int bond_stride)
+{
+ const std::vector<UnitSpecies> units2 = sp.units();
+ units1.reserve(units1.size() + units2.size());
+
+ int bond_ministride = 0;
+ for (Species::container_type::const_iterator j(units2.begin());
+ j != units2.end(); ++j)
+ {
+ units1.push_back(*j);
+
+ for (UnitSpecies::container_type::const_iterator
+ k((*j).begin()); k != (*j).end(); ++k)
+ {
+ const std::string& bond((*k).second.second);
+ if (bond != "" && !is_wildcard(bond))
+ {
+ const int bondi = atoi(bond.c_str());
+ // assert(bondi > 0);
+ const std::string newbond = itos(bondi + bond_stride);
+ units1.back().at(std::distance((*j).begin(), k)).second.second = newbond;
+ bond_ministride = std::max(bond_ministride, bondi);
+ }
+ }
+ }
+ return bond_ministride;
+}
+
+std::vector<Species> group_units(
+ const std::vector<UnitSpecies>& units, const ReactionRule::policy_type& policy)
+{
+ const unsigned int maxidx = units.size();
+ utils::get_mapper_mf<std::string, std::pair<std::string, unsigned int> >::type tmp;
+ std::vector<std::vector<std::vector<UnitSpecies>::size_type> > adj;
+ adj.resize(maxidx);
+
+ for (std::vector<UnitSpecies>::const_iterator i(units.begin());
+ i != units.end(); ++i)
+ {
+ const unsigned int idx(std::distance(units.begin(), i));
+
+ for (UnitSpecies::container_type::const_iterator j((*i).begin());
+ j != (*i).end(); ++j)
+ {
+ const std::string bond((*j).second.second);
+ if (bond == "" || is_wildcard(bond))
+ {
+ continue;
+ }
+
+ utils::get_mapper_mf<std::string, std::pair<std::string, unsigned int> >::type::iterator
+ itr(tmp.find(bond));
+ if (itr == tmp.end())
+ {
+ tmp[bond] = std::make_pair((*j).first, idx);
+ }
+ else
+ {
+ if (tmp[bond].second == maxidx)
+ {
+ ; //WARN: a duplicated bond found
+ }
+
+ adj[idx].push_back((*itr).second.second);
+ adj[(*itr).second.second].push_back(idx);
+ tmp[bond].second = units.size(); // This means the bond is already assigned.
+ }
+ }
+ }
+
+ if ((policy & ReactionRule::STRICT) && !(policy & (ReactionRule::DESTROY | ReactionRule::IMPLICIT)))
+ {
+ for (utils::get_mapper_mf<std::string, std::pair<std::string, unsigned int> >::type::const_iterator
+ i(tmp.begin()); i != tmp.end(); ++i)
+ {
+ if ((*i).second.second != maxidx)
+ {
+ throw IllegalState("A bond is not resolved.");
+ }
+ }
+ }
+
+ std::pair<std::vector<unsigned int>, unsigned int>
+ group_ids_pair(tag_units(units, adj));
+
+ std::vector<Species> products;
+ products.resize(group_ids_pair.second);
+ // for (std::vector<UnitSpecies>::iterator i(units.begin());
+ // i != units.end(); ++i)
+ // {
+ // products[group_ids_pair.first[std::distance(units.begin(), i)]].add_unit(*i);
+ // }
+ for (unsigned int idx(0); idx != group_ids_pair.second; ++idx)
+ {
+ utils::get_mapper_mf<std::string, std::string>::type new_bonds;
+ unsigned int stride(1);
+
+ for (std::vector<unsigned int>::iterator
+ i(group_ids_pair.first.begin()); i != group_ids_pair.first.end(); ++i)
+ {
+ if (idx != *i)
+ {
+ continue;
+ }
+
+ UnitSpecies usp(
+ units[std::distance(group_ids_pair.first.begin(), i)]); //XXX: copy
+ for (UnitSpecies::container_type::size_type j(0);
+ j != usp.num_sites(); ++j)
+ {
+ UnitSpecies::container_type::value_type&
+ site(usp.at(j));
+ const std::string bond(site.second.second);
+ if (bond == "" || is_wildcard(bond))
+ {
+ continue;
+ }
+
+ if ((policy & ReactionRule::IMPLICIT) && tmp[bond].second != maxidx)
+ {
+ site.second.second = "";
+ }
+ else
+ {
+ utils::get_mapper_mf<std::string, std::string>::type::const_iterator
+ itr(new_bonds.find(bond));
+ if (itr == new_bonds.end())
+ {
+ const std::string new_bond(itos(stride));
+ ++stride;
+ new_bonds[bond] = new_bond;
+ site.second.second = new_bond;
+ }
+ else
+ {
+ site.second.second = (*itr).second;
+ }
+ }
+ }
+
+ products[idx].add_unit(usp);
+ }
+
+ // products[idx] = format_species(products[idx]);
+ }
+
+ if (policy & ReactionRule::DESTROY)
+ {
+ std::vector<unsigned int> removed;
+ for (utils::get_mapper_mf<std::string, std::pair<std::string, unsigned int> >::type::const_iterator
+ i(tmp.begin()); i != tmp.end(); ++i)
+ {
+ if ((*i).second.second != maxidx)
+ {
+ removed.push_back(group_ids_pair.first[(*i).second.second]);
+ }
+ }
+ std::sort(removed.begin(), removed.end());
+ removed.erase(std::unique(removed.begin(), removed.end()), removed.end());
+
+ for (std::vector<unsigned int>::const_reverse_iterator
+ i(removed.rbegin()); i != removed.rend(); ++i)
+ {
+ products.erase(products.begin() + *i);
+ }
+ }
+
+ return products;
+}
+
+std::vector<Species> ReactionRuleExpressionMatcher::generate()
+{
+ if (itr_ != matchers_.end())
+ {
+ return std::vector<Species>();
+ }
+ else if (pttrn_.reactants().size() == 0)
+ {
+ return pttrn_.products(); // XXX: zero-th order reaction
+ }
+
+ const context_type ctx(context());
+
+ std::vector<UnitSpecies> reactant_units, product_units;
+
+ for (ReactionRule::reactant_container_type::const_iterator
+ i(pttrn_.reactants().begin()); i != pttrn_.reactants().end(); ++i)
+ {
+ std::vector<UnitSpecies> units = (*i).units();
+ reactant_units.reserve(reactant_units.size() + units.size());
+ std::copy(units.begin(), units.end(), std::back_inserter(reactant_units));
+ }
+
+ for (ReactionRule::reactant_container_type::const_iterator
+ i(pttrn_.products().begin()); i != pttrn_.products().end(); ++i)
+ {
+ std::vector<UnitSpecies> units = (*i).units();
+ product_units.reserve(product_units.size() + units.size());
+ std::copy(units.begin(), units.end(), std::back_inserter(product_units));
+ }
+
+ std::vector<std::vector<UnitSpecies>::size_type> correspo, removed;
+ check_correspondences(reactant_units, product_units, correspo, removed);
+
+ int bond_stride = 0;
+ std::vector<UnitSpecies> units;
+ // for (ReactionRule::reactant_container_type::const_iterator
+ // i(target_.begin()); i != target_.end(); ++i)
+ // {
+ // bond_stride += concatenate_units(units, *i, bond_stride);
+ // }
+ for (std::vector<reactant_container_type::size_type>::const_iterator
+ i(permutation_.begin()); i != permutation_.end(); ++i)
+ {
+ bond_stride += concatenate_units(units, target_[*i], bond_stride);
+ }
+ // for (context_type::iterator_container_type::const_iterator
+ // i(ctx.iterators.begin()); i != ctx.iterators.end(); ++i)
+ // {
+ // std::cout << (*i);
+ // }
+ // std::cout << std::endl;
+
+ std::vector<UnitSpecies>::size_type idx1(0);
+ utils::get_mapper_mf<unsigned int, std::string>::type bond_cache;
+ for (std::vector<UnitSpecies>::iterator itr1(product_units.begin());
+ itr1 != product_units.end(); ++itr1, ++idx1)
+ {
+ std::vector<UnitSpecies>::size_type tgt(0);
+ std::vector<UnitSpecies>::size_type idx2(correspo[idx1]);
+ if (idx2 >= reactant_units.size())
+ {
+ tgt = units.size();
+ units.push_back(*itr1);
+ if (is_named_wildcard((*itr1).name()))
+ {
+ context_type::variable_container_type::const_iterator
+ itr(ctx.globals.find((*itr1).name()));
+ if (itr == ctx.globals.end())
+ {
+ ; //XXX: an invalid global name given
+ }
+ else
+ {
+ units.back().set_name((*itr).second);
+ }
+ }
+
+ // continue;
+ }
+ else
+ {
+ tgt = ctx.iterators[idx2];
+ }
+ // std::cout << "(" << idx2 << "," << tgt << ")";
+
+ UnitSpecies::container_type::const_iterator i((*itr1).begin());
+ while (i != (*itr1).end())
+ {
+ UnitSpecies::container_type::value_type&
+ site(units[tgt].at((*i).first));
+
+ if ((*i).second.first == "")
+ {
+ ; // do nothing
+ }
+ else if (is_wildcard((*i).second.first))
+ {
+ if ((*i).second.first.size() != 1)
+ {
+ context_type::variable_container_type::const_iterator
+ itr(ctx.globals.find((*i).second.first));
+ if (itr == ctx.globals.end())
+ {
+ ; //XXX: an invalid global name given
+ std::cerr << "An invalid global name given ["
+ << (*i).second.first << "]" << std::endl;
+ }
+ else
+ {
+ site.second.first = (*itr).second;
+ }
+ }
+ }
+ else
+ {
+ site.second.first = (*i).second.first;
+ }
+
+ if ((*i).second.second == "")
+ {
+ site.second.second = "";
+ }
+ else if (is_wildcard((*i).second.second))
+ {
+ if ((*i).second.second.size() != 1)
+ {
+ ; //XXX: no named wildcard is allowed here
+ ; //XXX: how about the pass wildcard?
+ }
+
+ ; // do nothing
+ }
+ else
+ {
+ unsigned int stride(0), label(0);
+ for (ReactionRule::product_container_type::const_iterator
+ j(pttrn_.products().begin()); j != pttrn_.products().end(); ++j)
+ {
+ stride += (*j).units().size();
+ if (stride > idx1)
+ {
+ label = atoi((*i).second.second.c_str()) * pttrn_.products().size()
+ + std::distance(pttrn_.products().begin(), j);
+ break;
+ }
+ }
+
+ utils::get_mapper_mf<unsigned int, std::string>::type::const_iterator
+ itr(bond_cache.find(label));
+ if (itr != bond_cache.end())
+ {
+ site.second.second = (*itr).second;
+ }
+ else
+ {
+ ++bond_stride;
+ site.second.second = itos(bond_stride);
+ bond_cache[label] = site.second.second;
+ }
+ }
+
+ ++i;
+ }
+ }
+
+ std::vector<std::vector<UnitSpecies>::size_type> removed_new;
+ for (std::vector<std::vector<UnitSpecies>::size_type>::const_iterator
+ i(removed.begin()); i != removed.end(); ++i)
+ {
+ removed_new.push_back(ctx.iterators[(*i)]);
+ }
+ std::sort(removed_new.begin(), removed_new.end());
+
+ for (std::vector<std::vector<UnitSpecies>::size_type>::const_reverse_iterator
+ i(removed_new.rbegin()); i != removed_new.rend(); ++i)
+ {
+ units.erase(units.begin() + *i);
+ }
+
+ return group_units(units, pttrn_.policy());
+ // std::cout << std::endl << "before: ";
+ // for (ReactionRule::reactant_container_type::const_iterator i(target_.begin());
+ // i != target_.end(); ++i)
+ // {
+ // std::cout << (*i).serial() << ".";
+ // }
+ // std::cout << std::endl;
+ // std::cout << "after: ";
+ // for (std::vector<UnitSpecies>::const_iterator i(units.begin());
+ // i != units.end(); ++i)
+ // {
+ // std::cout << (*i).serial() << ".";
+ // }
+ // std::cout << std::endl;
+ // std::cout << "after: ";
+ // for (std::vector<unsigned int>::const_iterator i(group_ids_pair.first.begin());
+ // i != group_ids_pair.first.end(); ++i)
+ // {
+ // std::cout << (*i) << ".";
+ // }
+ // std::cout << std::endl;
+ // std::cout << "products: ";
+ // for (std::vector<Species>::const_iterator i(products.begin());
+ // i != products.end(); ++i)
+ // {
+ // std::cout << (*i).serial() << ", ";
+ // }
+ // std::cout << std::endl;
+ // return products;
+}
+
+std::pair<bool, MatchObject::context_type> MatchObject::next()
+{
+ std::vector<UnitSpecies>::const_iterator itr_start = target_.begin();
+ for (; itr_ != target_.end(); ++itr_)
+ {
+ const Species::container_type::difference_type
+ pos(distance(itr_start, itr_));
+ if (std::find(ctx_.iterators.begin(), ctx_.iterators.end(), pos)
+ != ctx_.iterators.end())
+ {
+ continue;
+ }
+
+ const UnitSpecies& usp(*itr_);
+ std::pair<bool, MatchObject::context_type>
+ retval(uspmatch(pttrn_, usp, ctx_));
+ if (retval.first)
+ {
+ retval.second.iterators.push_back(pos);
+ ++itr_;
+ return retval;
+ }
+ }
+ return std::make_pair(false, MatchObject::context_type());
+}
+
+// ReactionRule create_reaction_rule_formatted(
+// const ReactionRule::reactant_container_type& reactants,
+// const ReactionRule::product_container_type& products, const Real k)
+// {
+// ReactionRule rr(reactants, ReactionRule::product_container_type(), k);
+// for (ReactionRule::product_container_type::const_iterator i(products.begin());
+// i != products.end(); ++i)
+// {
+// rr.add_product(format_species(*i));
+// }
+// return rr;
+// }
+
+} // ecell4
diff --git a/ecell4/core/Context.hpp b/ecell4/core/Context.hpp
new file mode 100644
index 0000000..548ab24
--- /dev/null
+++ b/ecell4/core/Context.hpp
@@ -0,0 +1,467 @@
+#ifndef __ECELL4_CONTEXT_HPP
+#define __ECELL4_CONTEXT_HPP
+
+#include "get_mapper_mf.hpp"
+#include "Species.hpp"
+#include "ReactionRule.hpp"
+#include <boost/array.hpp>
+
+
+namespace ecell4
+{
+
+class MatchObject
+{
+public:
+
+ typedef struct
+ {
+ typedef std::vector<Species::container_type::difference_type>
+ iterator_container_type;
+ typedef utils::get_mapper_mf<std::string, std::string>::type
+ variable_container_type;
+
+ iterator_container_type iterators;
+ variable_container_type locals;
+ variable_container_type globals;
+ } context_type;
+
+public:
+
+ MatchObject(const UnitSpecies& pttrn)
+ : pttrn_(pttrn)
+ {
+ ;
+ }
+
+ virtual ~MatchObject()
+ {
+ ;
+ }
+
+ std::pair<bool, context_type> match(
+ const Species& sp, const context_type& ctx)
+ {
+ // target_ = sp;
+ target_ = sp.units();
+ itr_ = target_.begin();
+ ctx_ = ctx;
+ return next();
+ }
+
+ std::pair<bool, context_type> match(
+ const std::vector<UnitSpecies>& target, const context_type& ctx)
+ {
+ target_ = target;
+ itr_ = target_.begin();
+ ctx_ = ctx;
+ return next();
+ }
+
+ std::pair<bool, context_type> next();
+
+protected:
+
+ UnitSpecies pttrn_;
+ // Species target_;
+ std::vector<UnitSpecies> target_;
+ Species::container_type::const_iterator itr_;
+ context_type ctx_;
+};
+
+bool is_wildcard(const std::string& name);
+bool is_unnamed_wildcard(const std::string& name);
+bool is_named_wildcard(const std::string& name);
+bool is_pass_wildcard(const std::string& name);
+
+std::pair<bool, MatchObject::context_type>
+uspmatch(const UnitSpecies& pttrn, const UnitSpecies& sp,
+ const MatchObject::context_type& org);
+bool __spmatch(
+ Species::container_type::const_iterator itr,
+ const Species::container_type::const_iterator& end,
+ const Species& sp, const MatchObject::context_type& ctx);
+bool spmatch(const Species& pttrn, const Species& sp);
+Integer count_spmatches(const Species& pttrn, const Species& sp);
+Integer count_spmatches(
+ const Species& pttrn, const Species& sp,
+ const MatchObject::context_type::variable_container_type& globals);
+
+// ReactionRule create_reaction_rule_formatted(
+// const ReactionRule::reactant_container_type& reactants,
+// const ReactionRule::product_container_type& products, const Real k);
+
+// inline ReactionRule create_reaction_rule_formatted(const ReactionRule& rr)
+// {
+// return create_reaction_rule_formatted(rr.reactants(), rr.products(), rr.k());
+// }
+
+class SpeciesExpressionMatcher
+{
+public:
+
+ typedef MatchObject::context_type context_type;
+
+public:
+
+ SpeciesExpressionMatcher(const Species& pttrn)
+ : pttrn_(pttrn.units())
+ {
+ ;
+ }
+
+ virtual ~SpeciesExpressionMatcher()
+ {
+ ;
+ }
+
+ bool match(const Species& sp)
+ {
+ context_type::variable_container_type globals;
+ return match(sp, globals);
+ }
+
+ bool match(
+ const Species& sp, const context_type::variable_container_type& globals)
+ {
+ matches_.clear();
+ for (Species::container_type::const_iterator i(pttrn_.begin());
+ i != pttrn_.end(); ++i)
+ {
+ matches_.push_back(MatchObject(*i));
+ }
+
+ // target_ = sp;
+ target_ = sp.units();
+ itr_ = matches_.begin();
+ context_type ctx;
+ ctx.globals = globals;
+ return __match(ctx);
+ }
+
+ bool __match(const context_type& ctx)
+ {
+ if (itr_ == matches_.end())
+ {
+ ctx_ = ctx;
+ return true;
+ }
+
+ std::pair<bool, context_type> retval((*itr_).match(target_, ctx));
+ while (retval.first)
+ {
+ ++itr_;
+ const bool succeeded(__match(retval.second));
+ if (succeeded)
+ {
+ return true;
+ }
+ --itr_;
+ retval = (*itr_).next();
+ }
+ return false;
+ }
+
+ bool next()
+ {
+ if (itr_ != matches_.end())
+ {
+ return false;
+ }
+ else if (matches_.size() == 0)
+ {
+ return true;
+ }
+
+ do
+ {
+ --itr_;
+ std::pair<bool, context_type> retval((*itr_).next());
+ while (retval.first)
+ {
+ ++itr_;
+ const bool succeeded(__match(retval.second));
+ if (succeeded)
+ {
+ return true;
+ }
+ --itr_;
+ retval = (*itr_).next();
+ }
+ }
+ while (itr_ != matches_.begin());
+ return false;
+ }
+
+ Integer count(const Species& sp)
+ {
+ context_type::variable_container_type globals;
+ if (!match(sp, globals))
+ {
+ return 0;
+ }
+ Integer n(1);
+ while (next())
+ {
+ ++n;
+ }
+ return n;
+ }
+
+ const context_type& context() const
+ {
+ return ctx_;
+ }
+
+protected:
+
+ // Species pttrn_;
+ // Species target_;
+ std::vector<UnitSpecies> pttrn_;
+ std::vector<UnitSpecies> target_;
+ std::vector<MatchObject> matches_;
+ std::vector<MatchObject>::iterator itr_;
+ context_type ctx_;
+};
+
+class ReactionRuleExpressionMatcher
+{
+public:
+
+ typedef MatchObject::context_type context_type;
+ typedef ReactionRule::reactant_container_type reactant_container_type;
+
+public:
+
+ ReactionRuleExpressionMatcher(const ReactionRule& pttrn)
+ : pttrn_(pttrn)
+ {
+ ;
+ }
+
+ virtual ~ReactionRuleExpressionMatcher()
+ {
+ ;
+ }
+
+ bool match(const Species& sp)
+ {
+ reactant_container_type reactants;
+ reactants.push_back(sp);
+ permutation_.clear();
+ permutation_.push_back(0);
+ return __match(reactants);
+ }
+
+ bool match(const Species& sp1, const Species& sp2)
+ {
+ reactant_container_type reactants;
+ reactants.push_back(sp1);
+ reactants.push_back(sp2);
+ permutation_.clear();
+ permutation_.push_back(0);
+ permutation_.push_back(1);
+ return __match(reactants);
+ }
+
+ bool match_reversed(const Species& sp1, const Species& sp2)
+ {
+ reactant_container_type reactants;
+ reactants.push_back(sp2);
+ reactants.push_back(sp1);
+ permutation_.clear();
+ permutation_.push_back(1);
+ permutation_.push_back(0);
+ return __match(reactants);
+ }
+
+ bool match(const reactant_container_type& reactants,
+ const std::vector<reactant_container_type::size_type>& permutation)
+ {
+ permutation_ = permutation;
+ return __match(reactants);
+ }
+
+ bool match(const reactant_container_type& reactants)
+ {
+ permutation_.clear();
+ permutation_.reserve(reactants.size());
+ for (std::vector<reactant_container_type::size_type>::size_type i(0);
+ i != reactants.size(); ++i)
+ {
+ permutation_.push_back(i);
+ }
+ return __match(reactants);
+ }
+
+ bool __match(const reactant_container_type& reactants)
+ {
+ if (pttrn_.reactants().size() != reactants.size())
+ {
+ return false;
+ }
+
+ matchers_.clear();
+ for (reactant_container_type::const_iterator
+ i(pttrn_.reactants().begin()); i != pttrn_.reactants().end(); ++i)
+ {
+ matchers_.push_back(SpeciesExpressionMatcher(*i));
+ }
+
+ target_ = reactants; //XXX: copy?
+ itr_ = matchers_.begin();
+ context_type::variable_container_type globals;
+ return __submatch(globals);
+ }
+
+ bool __submatch(const context_type::variable_container_type& globals)
+ {
+ if (itr_ == matchers_.end())
+ {
+ return true;
+ }
+
+ bool retval((*itr_).match(
+ target_[std::distance(matchers_.begin(), itr_)],
+ globals));
+ while (retval)
+ {
+ const context_type::variable_container_type&
+ globals_prev((*itr_).context().globals);
+ ++itr_;
+ const bool succeeded(__submatch(globals_prev));
+ if (succeeded)
+ {
+ return true;
+ }
+ --itr_;
+ retval = (*itr_).next();
+ }
+ return false;
+ }
+
+ bool next()
+ {
+ if (itr_ != matchers_.end() || pttrn_.reactants().size() == 0)
+ {
+ return false;
+ }
+ else if (matchers_.size() == 0)
+ {
+ return true;
+ }
+
+ do
+ {
+ --itr_;
+ bool retval((*itr_).next());
+ while (retval)
+ {
+ const context_type::variable_container_type&
+ globals_prev((*itr_).context().globals);
+ ++itr_;
+ const bool succeeded(__submatch(globals_prev));
+ if (succeeded)
+ {
+ return true;
+ }
+ --itr_;
+ retval = (*itr_).next();
+ }
+ }
+ while (itr_ != matchers_.begin());
+ return false;
+ }
+
+ std::pair<bool, context_type> __match(
+ const context_type::variable_container_type& globals,
+ reactant_container_type::const_iterator i,
+ reactant_container_type::const_iterator j)
+ {
+ SpeciesExpressionMatcher m(*i);
+ if (!m.match(*j, globals))
+ {
+ return std::make_pair(false, context_type());
+ }
+
+ ++i;
+ ++j;
+ if (i == pttrn_.reactants().end() || j == target_.end())
+ {
+ return std::make_pair(true, m.context());
+ }
+
+ do
+ {
+ if (__match(m.context().globals, i, j).first)
+ {
+ return std::make_pair(true, m.context());
+ }
+ } while (m.next());
+ return std::make_pair(false, context_type());
+ }
+
+ context_type context() const
+ {
+ context_type ctx;
+ if (matchers_.size() == 0)
+ {
+ return ctx;
+ }
+
+ ctx.globals = matchers_.back().context().globals;
+ // Species::container_type::difference_type stride(0);
+ // for (std::vector<SpeciesExpressionMatcher>::const_iterator
+ // i(matchers_.begin()); i != matchers_.end(); ++i)
+ // {
+ // for (context_type::iterator_container_type::const_iterator
+ // j((*i).context().iterators.begin());
+ // j != (*i).context().iterators.end(); ++j)
+ // {
+ // ctx.iterators.push_back((*j) + stride);
+ // }
+ // stride += target_[std::distance(matchers_.begin(), i)].units().size();
+ // }
+ Species::container_type::difference_type totstride(0);
+ std::vector<Species::container_type::difference_type> strides(matchers_.size());
+ for (std::vector<reactant_container_type::size_type>::const_iterator
+ i(permutation_.begin()); i != permutation_.end(); ++i)
+ {
+ strides[(*i)] = totstride;
+ totstride += target_[(*i)].units().size();
+ }
+
+ for (std::vector<SpeciesExpressionMatcher>::const_iterator
+ i(matchers_.begin()); i != matchers_.end(); ++i)
+ {
+ const Species::container_type::difference_type stride
+ = strides[std::distance(matchers_.begin(), i)];
+ for (context_type::iterator_container_type::const_iterator
+ j((*i).context().iterators.begin());
+ j != (*i).context().iterators.end(); ++j)
+ {
+ ctx.iterators.push_back((*j) + stride);
+ }
+ }
+ return ctx;
+ }
+
+ std::vector<Species> generate();
+
+ const reactant_container_type& reactants() const
+ {
+ return target_;
+ }
+
+protected:
+
+ const ReactionRule pttrn_;
+ reactant_container_type target_;
+ std::vector<reactant_container_type::size_type> permutation_;
+ std::vector<SpeciesExpressionMatcher> matchers_;
+ std::vector<SpeciesExpressionMatcher>::iterator itr_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_CONTEXT_HPP */
diff --git a/ecell4/core/Cylinder.cpp b/ecell4/core/Cylinder.cpp
new file mode 100644
index 0000000..b0030b7
--- /dev/null
+++ b/ecell4/core/Cylinder.cpp
@@ -0,0 +1,142 @@
+#include "Cylinder.hpp"
+#include "exceptions.hpp"
+#include "collision.hpp"
+
+
+namespace ecell4
+{
+
+Cylinder::Cylinder()
+ : center_(), radius_(), axis_(), half_height_()
+{
+ ;
+}
+
+Cylinder::Cylinder(const Real3& center, const Real radius,
+ const Real3& axis, const Real half_height)
+ : center_(center), radius_(radius), axis_(axis), half_height_(half_height)
+{
+ ;
+}
+
+Cylinder::Cylinder(const Cylinder& rhs)
+ : center_(rhs.center()), radius_(rhs.radius()),
+ axis_(rhs.axis()), half_height_(rhs.half_height_)
+{
+ ;
+}
+
+const Real& Cylinder::radius() const
+{
+ return radius_;
+}
+
+const Real3& Cylinder::center() const
+{
+ return center_;
+}
+
+const Real& Cylinder::half_height() const
+{
+ return half_height_;
+}
+
+const Real3& Cylinder::axis() const
+{
+ return axis_;
+}
+
+Real Cylinder::distance(const Real3& coord) const
+{
+ return collision::distance_point_cylinder(coord, *this);
+}
+
+Real Cylinder::is_inside(const Real3& coord) const
+{
+ return distance(coord);
+}
+
+CylindricalSurface Cylinder::surface() const
+{
+ return CylindricalSurface(center_, radius_, axis_, half_height_);
+}
+
+Real3 Cylinder::draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ throw NotImplemented("not implemented yet.");
+}
+
+bool Cylinder::test_AABB(const Real3& l, const Real3& u) const
+{
+ throw NotImplemented("not implemented yet.");
+}
+
+CylindricalSurface::CylindricalSurface()
+ : center_(), radius_(), axis_(), half_height_()
+{
+ ;
+}
+
+CylindricalSurface::CylindricalSurface(const Real3& center, const Real radius,
+ const Real3& axis, const Real half_height)
+ : center_(center), radius_(radius), axis_(axis), half_height_(half_height)
+{
+ ;
+}
+
+CylindricalSurface::CylindricalSurface(const CylindricalSurface& rhs)
+ : center_(rhs.center()), radius_(rhs.radius()),
+ axis_(rhs.axis()), half_height_(rhs.half_height_)
+{
+ ;
+}
+
+const Real& CylindricalSurface::radius() const
+{
+ return radius_;
+}
+
+const Real3& CylindricalSurface::center() const
+{
+ return center_;
+}
+
+const Real& CylindricalSurface::half_height() const
+{
+ return half_height_;
+}
+
+const Real3& CylindricalSurface::axis() const
+{
+ return axis_;
+}
+
+Real CylindricalSurface::distance(const Real3& coord) const
+{
+ return inside().distance(coord); //XXX: This is too slow.
+}
+
+Real CylindricalSurface::is_inside(const Real3& coord) const
+{
+ return distance(coord);
+}
+
+Cylinder CylindricalSurface::inside() const
+{
+ return Cylinder(center_, radius_, axis_, half_height_);
+}
+
+Real3 CylindricalSurface::draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ throw NotImplemented("not implemented yet.");
+}
+
+bool CylindricalSurface::test_AABB(const Real3& l, const Real3& u) const
+{
+ throw NotImplemented("not implemented yet.");
+}
+
+} // ecell4
+
diff --git a/ecell4/core/Cylinder.hpp b/ecell4/core/Cylinder.hpp
new file mode 100644
index 0000000..4fb2922
--- /dev/null
+++ b/ecell4/core/Cylinder.hpp
@@ -0,0 +1,119 @@
+#ifndef __ECELL4_CYLINDER_HPP
+#define __ECELL4_CYLINDER_HPP
+
+#include <ostream>
+#include "Shape.hpp"
+
+namespace ecell4
+{
+
+struct CylindricalSurface;
+
+struct Cylinder
+ : public Shape
+{
+public:
+
+ /** for epdp
+ */
+ typedef Real3 position_type;
+ typedef position_type::value_type length_type;
+ typedef position_type::value_type value_type;
+
+public:
+
+ Cylinder();
+ Cylinder(const Real3& center, const Real radius,
+ const Real3& axis, const Real half_height);
+ Cylinder(const Cylinder& rhs);
+
+ const Real& radius() const;
+ const Real3& center() const;
+ const Real& half_height() const;
+ const Real3& axis() const;
+
+ Real is_inside(const Real3& coord) const;
+ Real distance(const Real3& pos) const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+ CylindricalSurface surface() const;
+ Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const;
+
+ inline const Real3& position() const
+ {
+ return center();
+ }
+
+ Real3& position()
+ {
+ return center_;
+ }
+
+ inline const Real& size() const
+ {
+ return radius_;
+ }
+
+ Real& size()
+ {
+ return radius_;
+ }
+
+ inline std::pair<Real, Real> to_internal(const Real3& pos) const
+ {
+ const Real3 v(pos - center_);
+ const Real z(dot_product(v, axis_));
+ const Real r(length(v - multiply(axis_, z)));
+ return std::make_pair(r, z);
+ }
+
+ dimension_kind dimension() const
+ {
+ return THREE;
+ }
+
+protected:
+
+ Real3 center_;
+ Real radius_;
+ Real3 axis_;
+ Real half_height_;
+};
+
+struct CylindricalSurface
+ : public Shape
+{
+ CylindricalSurface();
+ CylindricalSurface(const Real3& center, const Real radius,
+ const Real3& axis, const Real half_height);
+ CylindricalSurface(const CylindricalSurface& rhs);
+
+ const Real& radius() const;
+ const Real3& center() const;
+ const Real& half_height() const;
+ const Real3& axis() const;
+
+ Real is_inside(const Real3& coord) const;
+ Real distance(const Real3& pos) const;
+ Cylinder inside() const;
+ Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+
+ dimension_kind dimension() const
+ {
+ return TWO;
+ }
+
+protected:
+
+ Real3 center_;
+ Real radius_;
+ Real3 axis_;
+ Real half_height_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_CYLINDER_HPP */
+
diff --git a/ecell4/core/Doxyfile b/ecell4/core/Doxyfile
new file mode 100644
index 0000000..83ba8bd
--- /dev/null
+++ b/ecell4/core/Doxyfile
@@ -0,0 +1,1813 @@
+# Doxyfile 1.7.6.1
+
+# This file describes the settings to be used by the documentation system
+# doxygen (www.doxygen.org) for a project
+#
+# All text after a hash (#) is considered a comment and will be ignored
+# The format is:
+# TAG = value [value, ...]
+# For lists items can also be appended using:
+# TAG += value [value, ...]
+# Values that contain spaces should be placed between quotes (" ")
+
+#---------------------------------------------------------------------------
+# Project related configuration options
+#---------------------------------------------------------------------------
+
+# This tag specifies the encoding used for all characters in the config file
+# that follow. The default is UTF-8 which is also the encoding used for all
+# text before the first occurrence of this tag. Doxygen uses libiconv (or the
+# iconv built into libc) for the transcoding. See
+# http://www.gnu.org/software/libiconv for the list of possible encodings.
+
+DOXYFILE_ENCODING = UTF-8
+
+# The PROJECT_NAME tag is a single word (or sequence of words) that should
+# identify the project. Note that if you do not use Doxywizard you need
+# to put quotes around the project name if it contains spaces.
+
+PROJECT_NAME = ecell4
+
+# The PROJECT_NUMBER tag can be used to enter a project or revision number.
+# This could be handy for archiving the generated documentation or
+# if some version control system is used.
+
+PROJECT_NUMBER = 0.1
+
+# Using the PROJECT_BRIEF tag one can provide an optional one line description
+# for a project that appears at the top of each page and should give viewer
+# a quick idea about the purpose of the project. Keep the description short.
+
+PROJECT_BRIEF = ecell4
+
+# With the PROJECT_LOGO tag one can specify an logo or icon that is
+# included in the documentation. The maximum height of the logo should not
+# exceed 55 pixels and the maximum width should not exceed 200 pixels.
+# Doxygen will copy the logo to the output directory.
+
+PROJECT_LOGO =
+
+# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute)
+# base path where the generated documentation will be put.
+# If a relative path is entered, it will be relative to the location
+# where doxygen was started. If left blank the current directory will be used.
+
+OUTPUT_DIRECTORY = ../docs
+
+# If the CREATE_SUBDIRS tag is set to YES, then doxygen will create
+# 4096 sub-directories (in 2 levels) under the output directory of each output
+# format and will distribute the generated files over these directories.
+# Enabling this option can be useful when feeding doxygen a huge amount of
+# source files, where putting all generated files in the same directory would
+# otherwise cause performance problems for the file system.
+
+CREATE_SUBDIRS = NO
+
+# The OUTPUT_LANGUAGE tag is used to specify the language in which all
+# documentation generated by doxygen is written. Doxygen will use this
+# information to generate all constant output in the proper language.
+# The default language is English, other supported languages are:
+# Afrikaans, Arabic, Brazilian, Catalan, Chinese, Chinese-Traditional,
+# Croatian, Czech, Danish, Dutch, Esperanto, Farsi, Finnish, French, German,
+# Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English
+# messages), Korean, Korean-en, Lithuanian, Norwegian, Macedonian, Persian,
+# Polish, Portuguese, Romanian, Russian, Serbian, Serbian-Cyrillic, Slovak,
+# Slovene, Spanish, Swedish, Ukrainian, and Vietnamese.
+
+OUTPUT_LANGUAGE = English
+
+# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will
+# include brief member descriptions after the members that are listed in
+# the file and class documentation (similar to JavaDoc).
+# Set to NO to disable this.
+
+BRIEF_MEMBER_DESC = YES
+
+# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend
+# the brief description of a member or function before the detailed description.
+# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the
+# brief descriptions will be completely suppressed.
+
+REPEAT_BRIEF = YES
+
+# This tag implements a quasi-intelligent brief description abbreviator
+# that is used to form the text in various listings. Each string
+# in this list, if found as the leading text of the brief description, will be
+# stripped from the text and the result after processing the whole list, is
+# used as the annotated text. Otherwise, the brief description is used as-is.
+# If left blank, the following values are used ("$name" is automatically
+# replaced with the name of the entity): "The $name class" "The $name widget"
+# "The $name file" "is" "provides" "specifies" "contains"
+# "represents" "a" "an" "the"
+
+ABBREVIATE_BRIEF = "The $name class" \
+ "The $name widget" \
+ "The $name file" \
+ is \
+ provides \
+ specifies \
+ contains \
+ represents \
+ a \
+ an \
+ the
+
+# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then
+# Doxygen will generate a detailed section even if there is only a brief
+# description.
+
+ALWAYS_DETAILED_SEC = NO
+
+# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all
+# inherited members of a class in the documentation of that class as if those
+# members were ordinary class members. Constructors, destructors and assignment
+# operators of the base classes will not be shown.
+
+INLINE_INHERITED_MEMB = NO
+
+# If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full
+# path before files name in the file list and in the header files. If set
+# to NO the shortest path that makes the file name unique will be used.
+
+FULL_PATH_NAMES = YES
+
+# If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag
+# can be used to strip a user-defined part of the path. Stripping is
+# only done if one of the specified strings matches the left-hand part of
+# the path. The tag can be used to show relative paths in the file list.
+# If left blank the directory from which doxygen is run is used as the
+# path to strip.
+
+STRIP_FROM_PATH =
+
+# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of
+# the path mentioned in the documentation of a class, which tells
+# the reader which header file to include in order to use a class.
+# If left blank only the name of the header file containing the class
+# definition is used. Otherwise one should specify the include paths that
+# are normally passed to the compiler using the -I flag.
+
+STRIP_FROM_INC_PATH =
+
+# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter
+# (but less readable) file names. This can be useful if your file system
+# doesn't support long names like on DOS, Mac, or CD-ROM.
+
+SHORT_NAMES = NO
+
+# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen
+# will interpret the first line (until the first dot) of a JavaDoc-style
+# comment as the brief description. If set to NO, the JavaDoc
+# comments will behave just like regular Qt-style comments
+# (thus requiring an explicit @brief command for a brief description.)
+
+JAVADOC_AUTOBRIEF = NO
+
+# If the QT_AUTOBRIEF tag is set to YES then Doxygen will
+# interpret the first line (until the first dot) of a Qt-style
+# comment as the brief description. If set to NO, the comments
+# will behave just like regular Qt-style comments (thus requiring
+# an explicit \brief command for a brief description.)
+
+QT_AUTOBRIEF = NO
+
+# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen
+# treat a multi-line C++ special comment block (i.e. a block of //! or ///
+# comments) as a brief description. This used to be the default behaviour.
+# The new default is to treat a multi-line C++ comment block as a detailed
+# description. Set this tag to YES if you prefer the old behaviour instead.
+
+MULTILINE_CPP_IS_BRIEF = NO
+
+# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented
+# member inherits the documentation from any documented member that it
+# re-implements.
+
+INHERIT_DOCS = YES
+
+# If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce
+# a new page for each member. If set to NO, the documentation of a member will
+# be part of the file/class/namespace that contains it.
+
+SEPARATE_MEMBER_PAGES = NO
+
+# The TAB_SIZE tag can be used to set the number of spaces in a tab.
+# Doxygen uses this value to replace tabs by spaces in code fragments.
+
+TAB_SIZE = 8
+
+# This tag can be used to specify a number of aliases that acts
+# as commands in the documentation. An alias has the form "name=value".
+# For example adding "sideeffect=\par Side Effects:\n" will allow you to
+# put the command \sideeffect (or @sideeffect) in the documentation, which
+# will result in a user-defined paragraph with heading "Side Effects:".
+# You can put \n's in the value part of an alias to insert newlines.
+
+ALIASES =
+
+# This tag can be used to specify a number of word-keyword mappings (TCL only).
+# A mapping has the form "name=value". For example adding
+# "class=itcl::class" will allow you to use the command class in the
+# itcl::class meaning.
+
+TCL_SUBST =
+
+# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C
+# sources only. Doxygen will then generate output that is more tailored for C.
+# For instance, some of the names that are used will be different. The list
+# of all members will be omitted, etc.
+
+OPTIMIZE_OUTPUT_FOR_C = NO
+
+# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java
+# sources only. Doxygen will then generate output that is more tailored for
+# Java. For instance, namespaces will be presented as packages, qualified
+# scopes will look different, etc.
+
+OPTIMIZE_OUTPUT_JAVA = NO
+
+# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran
+# sources only. Doxygen will then generate output that is more tailored for
+# Fortran.
+
+OPTIMIZE_FOR_FORTRAN = NO
+
+# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL
+# sources. Doxygen will then generate output that is tailored for
+# VHDL.
+
+OPTIMIZE_OUTPUT_VHDL = NO
+
+# Doxygen selects the parser to use depending on the extension of the files it
+# parses. With this tag you can assign which parser to use for a given extension.
+# Doxygen has a built-in mapping, but you can override or extend it using this
+# tag. The format is ext=language, where ext is a file extension, and language
+# is one of the parsers supported by doxygen: IDL, Java, Javascript, CSharp, C,
+# C++, D, PHP, Objective-C, Python, Fortran, VHDL, C, C++. For instance to make
+# doxygen treat .inc files as Fortran files (default is PHP), and .f files as C
+# (default is Fortran), use: inc=Fortran f=C. Note that for custom extensions
+# you also need to set FILE_PATTERNS otherwise the files are not read by doxygen.
+
+EXTENSION_MAPPING =
+
+# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want
+# to include (a tag file for) the STL sources as input, then you should
+# set this tag to YES in order to let doxygen match functions declarations and
+# definitions whose arguments contain STL classes (e.g. func(std::string); v.s.
+# func(std::string) {}). This also makes the inheritance and collaboration
+# diagrams that involve STL classes more complete and accurate.
+
+BUILTIN_STL_SUPPORT = NO
+
+# If you use Microsoft's C++/CLI language, you should set this option to YES to
+# enable parsing support.
+
+CPP_CLI_SUPPORT = NO
+
+# Set the SIP_SUPPORT tag to YES if your project consists of sip sources only.
+# Doxygen will parse them like normal C++ but will assume all classes use public
+# instead of private inheritance when no explicit protection keyword is present.
+
+SIP_SUPPORT = NO
+
+# For Microsoft's IDL there are propget and propput attributes to indicate getter
+# and setter methods for a property. Setting this option to YES (the default)
+# will make doxygen replace the get and set methods by a property in the
+# documentation. This will only work if the methods are indeed getting or
+# setting a simple type. If this is not the case, or you want to show the
+# methods anyway, you should set this option to NO.
+
+IDL_PROPERTY_SUPPORT = YES
+
+# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC
+# tag is set to YES, then doxygen will reuse the documentation of the first
+# member in the group (if any) for the other members of the group. By default
+# all members of a group must be documented explicitly.
+
+DISTRIBUTE_GROUP_DOC = NO
+
+# Set the SUBGROUPING tag to YES (the default) to allow class member groups of
+# the same type (for instance a group of public functions) to be put as a
+# subgroup of that type (e.g. under the Public Functions section). Set it to
+# NO to prevent subgrouping. Alternatively, this can be done per class using
+# the \nosubgrouping command.
+
+SUBGROUPING = YES
+
+# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and
+# unions are shown inside the group in which they are included (e.g. using
+# @ingroup) instead of on a separate page (for HTML and Man pages) or
+# section (for LaTeX and RTF).
+
+INLINE_GROUPED_CLASSES = NO
+
+# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and
+# unions with only public data fields will be shown inline in the documentation
+# of the scope in which they are defined (i.e. file, namespace, or group
+# documentation), provided this scope is documented. If set to NO (the default),
+# structs, classes, and unions are shown on a separate page (for HTML and Man
+# pages) or section (for LaTeX and RTF).
+
+INLINE_SIMPLE_STRUCTS = NO
+
+# When TYPEDEF_HIDES_STRUCT is enabled, a typedef of a struct, union, or enum
+# is documented as struct, union, or enum with the name of the typedef. So
+# typedef struct TypeS {} TypeT, will appear in the documentation as a struct
+# with name TypeT. When disabled the typedef will appear as a member of a file,
+# namespace, or class. And the struct will be named TypeS. This can typically
+# be useful for C code in case the coding convention dictates that all compound
+# types are typedef'ed and only the typedef is referenced, never the tag name.
+
+TYPEDEF_HIDES_STRUCT = NO
+
+# The SYMBOL_CACHE_SIZE determines the size of the internal cache use to
+# determine which symbols to keep in memory and which to flush to disk.
+# When the cache is full, less often used symbols will be written to disk.
+# For small to medium size projects (<1000 input files) the default value is
+# probably good enough. For larger projects a too small cache size can cause
+# doxygen to be busy swapping symbols to and from disk most of the time
+# causing a significant performance penalty.
+# If the system has enough physical memory increasing the cache will improve the
+# performance by keeping more symbols in memory. Note that the value works on
+# a logarithmic scale so increasing the size by one will roughly double the
+# memory usage. The cache size is given by this formula:
+# 2^(16+SYMBOL_CACHE_SIZE). The valid range is 0..9, the default is 0,
+# corresponding to a cache size of 2^16 = 65536 symbols.
+
+SYMBOL_CACHE_SIZE = 0
+
+# Similar to the SYMBOL_CACHE_SIZE the size of the symbol lookup cache can be
+# set using LOOKUP_CACHE_SIZE. This cache is used to resolve symbols given
+# their name and scope. Since this can be an expensive process and often the
+# same symbol appear multiple times in the code, doxygen keeps a cache of
+# pre-resolved symbols. If the cache is too small doxygen will become slower.
+# If the cache is too large, memory is wasted. The cache size is given by this
+# formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range is 0..9, the default is 0,
+# corresponding to a cache size of 2^16 = 65536 symbols.
+
+LOOKUP_CACHE_SIZE = 0
+
+#---------------------------------------------------------------------------
+# Build related configuration options
+#---------------------------------------------------------------------------
+
+# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in
+# documentation are documented, even if no documentation was available.
+# Private class members and static file members will be hidden unless
+# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES
+
+EXTRACT_ALL = YES
+
+# If the EXTRACT_PRIVATE tag is set to YES all private members of a class
+# will be included in the documentation.
+
+EXTRACT_PRIVATE = NO
+
+# If the EXTRACT_STATIC tag is set to YES all static members of a file
+# will be included in the documentation.
+
+EXTRACT_STATIC = NO
+
+# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs)
+# defined locally in source files will be included in the documentation.
+# If set to NO only classes defined in header files are included.
+
+EXTRACT_LOCAL_CLASSES = YES
+
+# This flag is only useful for Objective-C code. When set to YES local
+# methods, which are defined in the implementation section but not in
+# the interface are included in the documentation.
+# If set to NO (the default) only methods in the interface are included.
+
+EXTRACT_LOCAL_METHODS = NO
+
+# If this flag is set to YES, the members of anonymous namespaces will be
+# extracted and appear in the documentation as a namespace called
+# 'anonymous_namespace{file}', where file will be replaced with the base
+# name of the file that contains the anonymous namespace. By default
+# anonymous namespaces are hidden.
+
+EXTRACT_ANON_NSPACES = NO
+
+# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all
+# undocumented members of documented classes, files or namespaces.
+# If set to NO (the default) these members will be included in the
+# various overviews, but no documentation section is generated.
+# This option has no effect if EXTRACT_ALL is enabled.
+
+HIDE_UNDOC_MEMBERS = NO
+
+# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all
+# undocumented classes that are normally visible in the class hierarchy.
+# If set to NO (the default) these classes will be included in the various
+# overviews. This option has no effect if EXTRACT_ALL is enabled.
+
+HIDE_UNDOC_CLASSES = NO
+
+# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all
+# friend (class|struct|union) declarations.
+# If set to NO (the default) these declarations will be included in the
+# documentation.
+
+HIDE_FRIEND_COMPOUNDS = NO
+
+# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any
+# documentation blocks found inside the body of a function.
+# If set to NO (the default) these blocks will be appended to the
+# function's detailed documentation block.
+
+HIDE_IN_BODY_DOCS = NO
+
+# The INTERNAL_DOCS tag determines if documentation
+# that is typed after a \internal command is included. If the tag is set
+# to NO (the default) then the documentation will be excluded.
+# Set it to YES to include the internal documentation.
+
+INTERNAL_DOCS = NO
+
+# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate
+# file names in lower-case letters. If set to YES upper-case letters are also
+# allowed. This is useful if you have classes or files whose names only differ
+# in case and if your file system supports case sensitive file names. Windows
+# and Mac users are advised to set this option to NO.
+
+CASE_SENSE_NAMES = NO
+
+# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen
+# will show members with their full class and namespace scopes in the
+# documentation. If set to YES the scope will be hidden.
+
+HIDE_SCOPE_NAMES = NO
+
+# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen
+# will put a list of the files that are included by a file in the documentation
+# of that file.
+
+SHOW_INCLUDE_FILES = YES
+
+# If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen
+# will list include files with double quotes in the documentation
+# rather than with sharp brackets.
+
+FORCE_LOCAL_INCLUDES = NO
+
+# If the INLINE_INFO tag is set to YES (the default) then a tag [inline]
+# is inserted in the documentation for inline members.
+
+INLINE_INFO = YES
+
+# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen
+# will sort the (detailed) documentation of file and class members
+# alphabetically by member name. If set to NO the members will appear in
+# declaration order.
+
+SORT_MEMBER_DOCS = YES
+
+# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the
+# brief documentation of file, namespace and class members alphabetically
+# by member name. If set to NO (the default) the members will appear in
+# declaration order.
+
+SORT_BRIEF_DOCS = NO
+
+# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen
+# will sort the (brief and detailed) documentation of class members so that
+# constructors and destructors are listed first. If set to NO (the default)
+# the constructors will appear in the respective orders defined by
+# SORT_MEMBER_DOCS and SORT_BRIEF_DOCS.
+# This tag will be ignored for brief docs if SORT_BRIEF_DOCS is set to NO
+# and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO.
+
+SORT_MEMBERS_CTORS_1ST = NO
+
+# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the
+# hierarchy of group names into alphabetical order. If set to NO (the default)
+# the group names will appear in their defined order.
+
+SORT_GROUP_NAMES = NO
+
+# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be
+# sorted by fully-qualified names, including namespaces. If set to
+# NO (the default), the class list will be sorted only by class name,
+# not including the namespace part.
+# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES.
+# Note: This option applies only to the class list, not to the
+# alphabetical list.
+
+SORT_BY_SCOPE_NAME = NO
+
+# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to
+# do proper type resolution of all parameters of a function it will reject a
+# match between the prototype and the implementation of a member function even
+# if there is only one candidate or it is obvious which candidate to choose
+# by doing a simple string match. By disabling STRICT_PROTO_MATCHING doxygen
+# will still accept a match between prototype and implementation in such cases.
+
+STRICT_PROTO_MATCHING = NO
+
+# The GENERATE_TODOLIST tag can be used to enable (YES) or
+# disable (NO) the todo list. This list is created by putting \todo
+# commands in the documentation.
+
+GENERATE_TODOLIST = YES
+
+# The GENERATE_TESTLIST tag can be used to enable (YES) or
+# disable (NO) the test list. This list is created by putting \test
+# commands in the documentation.
+
+GENERATE_TESTLIST = YES
+
+# The GENERATE_BUGLIST tag can be used to enable (YES) or
+# disable (NO) the bug list. This list is created by putting \bug
+# commands in the documentation.
+
+GENERATE_BUGLIST = YES
+
+# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or
+# disable (NO) the deprecated list. This list is created by putting
+# \deprecated commands in the documentation.
+
+GENERATE_DEPRECATEDLIST= YES
+
+# The ENABLED_SECTIONS tag can be used to enable conditional
+# documentation sections, marked by \if sectionname ... \endif.
+
+ENABLED_SECTIONS =
+
+# The MAX_INITIALIZER_LINES tag determines the maximum number of lines
+# the initial value of a variable or macro consists of for it to appear in
+# the documentation. If the initializer consists of more lines than specified
+# here it will be hidden. Use a value of 0 to hide initializers completely.
+# The appearance of the initializer of individual variables and macros in the
+# documentation can be controlled using \showinitializer or \hideinitializer
+# command in the documentation regardless of this setting.
+
+MAX_INITIALIZER_LINES = 30
+
+# Set the SHOW_USED_FILES tag to NO to disable the list of files generated
+# at the bottom of the documentation of classes and structs. If set to YES the
+# list will mention the files that were used to generate the documentation.
+
+SHOW_USED_FILES = YES
+
+# If the sources in your project are distributed over multiple directories
+# then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy
+# in the documentation. The default is NO.
+
+SHOW_DIRECTORIES = NO
+
+# Set the SHOW_FILES tag to NO to disable the generation of the Files page.
+# This will remove the Files entry from the Quick Index and from the
+# Folder Tree View (if specified). The default is YES.
+
+SHOW_FILES = YES
+
+# Set the SHOW_NAMESPACES tag to NO to disable the generation of the
+# Namespaces page. This will remove the Namespaces entry from the Quick Index
+# and from the Folder Tree View (if specified). The default is YES.
+
+SHOW_NAMESPACES = YES
+
+# The FILE_VERSION_FILTER tag can be used to specify a program or script that
+# doxygen should invoke to get the current version for each file (typically from
+# the version control system). Doxygen will invoke the program by executing (via
+# popen()) the command <command> <input-file>, where <command> is the value of
+# the FILE_VERSION_FILTER tag, and <input-file> is the name of an input file
+# provided by doxygen. Whatever the program writes to standard output
+# is used as the file version. See the manual for examples.
+
+FILE_VERSION_FILTER =
+
+# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed
+# by doxygen. The layout file controls the global structure of the generated
+# output files in an output format independent way. The create the layout file
+# that represents doxygen's defaults, run doxygen with the -l option.
+# You can optionally specify a file name after the option, if omitted
+# DoxygenLayout.xml will be used as the name of the layout file.
+
+LAYOUT_FILE =
+
+# The CITE_BIB_FILES tag can be used to specify one or more bib files
+# containing the references data. This must be a list of .bib files. The
+# .bib extension is automatically appended if omitted. Using this command
+# requires the bibtex tool to be installed. See also
+# http://en.wikipedia.org/wiki/BibTeX for more info. For LaTeX the style
+# of the bibliography can be controlled using LATEX_BIB_STYLE. To use this
+# feature you need bibtex and perl available in the search path.
+
+CITE_BIB_FILES =
+
+#---------------------------------------------------------------------------
+# configuration options related to warning and progress messages
+#---------------------------------------------------------------------------
+
+# The QUIET tag can be used to turn on/off the messages that are generated
+# by doxygen. Possible values are YES and NO. If left blank NO is used.
+
+QUIET = NO
+
+# The WARNINGS tag can be used to turn on/off the warning messages that are
+# generated by doxygen. Possible values are YES and NO. If left blank
+# NO is used.
+
+WARNINGS = YES
+
+# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings
+# for undocumented members. If EXTRACT_ALL is set to YES then this flag will
+# automatically be disabled.
+
+WARN_IF_UNDOCUMENTED = YES
+
+# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for
+# potential errors in the documentation, such as not documenting some
+# parameters in a documented function, or documenting parameters that
+# don't exist or using markup commands wrongly.
+
+WARN_IF_DOC_ERROR = YES
+
+# The WARN_NO_PARAMDOC option can be enabled to get warnings for
+# functions that are documented, but have no documentation for their parameters
+# or return value. If set to NO (the default) doxygen will only warn about
+# wrong or incomplete parameter documentation, but not about the absence of
+# documentation.
+
+WARN_NO_PARAMDOC = NO
+
+# The WARN_FORMAT tag determines the format of the warning messages that
+# doxygen can produce. The string should contain the $file, $line, and $text
+# tags, which will be replaced by the file and line number from which the
+# warning originated and the warning text. Optionally the format may contain
+# $version, which will be replaced by the version of the file (if it could
+# be obtained via FILE_VERSION_FILTER)
+
+WARN_FORMAT = "$file:$line: $text"
+
+# The WARN_LOGFILE tag can be used to specify a file to which warning
+# and error messages should be written. If left blank the output is written
+# to stderr.
+
+WARN_LOGFILE =
+
+#---------------------------------------------------------------------------
+# configuration options related to the input files
+#---------------------------------------------------------------------------
+
+# The INPUT tag can be used to specify the files and/or directories that contain
+# documented source files. You may enter file names like "myfile.cpp" or
+# directories like "/usr/src/myproject". Separate the files or directories
+# with spaces.
+
+INPUT = /home/knishida/projects/ecell4
+
+# This tag can be used to specify the character encoding of the source files
+# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is
+# also the default input encoding. Doxygen uses libiconv (or the iconv built
+# into libc) for the transcoding. See http://www.gnu.org/software/libiconv for
+# the list of possible encodings.
+
+INPUT_ENCODING = UTF-8
+
+# If the value of the INPUT tag contains directories, you can use the
+# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp
+# and *.h) to filter out the source-files in the directories. If left
+# blank the following patterns are tested:
+# *.c *.cc *.cxx *.cpp *.c++ *.d *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh
+# *.hxx *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.dox *.py
+# *.f90 *.f *.for *.vhd *.vhdl
+
+FILE_PATTERNS = *.c \
+ *.cc \
+ *.cxx \
+ *.cpp \
+ *.c++ \
+ *.d \
+ *.java \
+ *.ii \
+ *.ixx \
+ *.ipp \
+ *.i++ \
+ *.inl \
+ *.h \
+ *.hh \
+ *.hxx \
+ *.hpp \
+ *.h++ \
+ *.idl \
+ *.odl \
+ *.cs \
+ *.php \
+ *.php3 \
+ *.inc \
+ *.m \
+ *.mm \
+ *.dox \
+ *.py \
+ *.f90 \
+ *.f \
+ *.for \
+ *.vhd \
+ *.vhdl
+
+# The RECURSIVE tag can be used to turn specify whether or not subdirectories
+# should be searched for input files as well. Possible values are YES and NO.
+# If left blank NO is used.
+
+RECURSIVE = YES
+
+# The EXCLUDE tag can be used to specify files and/or directories that should be
+# excluded from the INPUT source files. This way you can easily exclude a
+# subdirectory from a directory tree whose root is specified with the INPUT tag.
+# Note that relative paths are relative to the directory from which doxygen is
+# run.
+
+EXCLUDE =
+
+# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or
+# directories that are symbolic links (a Unix file system feature) are excluded
+# from the input.
+
+EXCLUDE_SYMLINKS = NO
+
+# If the value of the INPUT tag contains directories, you can use the
+# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude
+# certain files from those directories. Note that the wildcards are matched
+# against the file with absolute path, so to exclude all test directories
+# for example use the pattern */test/*
+
+EXCLUDE_PATTERNS =
+
+# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
+# (namespaces, classes, functions, etc.) that should be excluded from the
+# output. The symbol name can be a fully qualified name, a word, or if the
+# wildcard * is used, a substring. Examples: ANamespace, AClass,
+# AClass::ANamespace, ANamespace::*Test
+
+EXCLUDE_SYMBOLS =
+
+# The EXAMPLE_PATH tag can be used to specify one or more files or
+# directories that contain example code fragments that are included (see
+# the \include command).
+
+EXAMPLE_PATH =
+
+# If the value of the EXAMPLE_PATH tag contains directories, you can use the
+# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp
+# and *.h) to filter out the source-files in the directories. If left
+# blank all files are included.
+
+EXAMPLE_PATTERNS = *
+
+# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be
+# searched for input files to be used with the \include or \dontinclude
+# commands irrespective of the value of the RECURSIVE tag.
+# Possible values are YES and NO. If left blank NO is used.
+
+EXAMPLE_RECURSIVE = NO
+
+# The IMAGE_PATH tag can be used to specify one or more files or
+# directories that contain image that are included in the documentation (see
+# the \image command).
+
+IMAGE_PATH =
+
+# The INPUT_FILTER tag can be used to specify a program that doxygen should
+# invoke to filter for each input file. Doxygen will invoke the filter program
+# by executing (via popen()) the command <filter> <input-file>, where <filter>
+# is the value of the INPUT_FILTER tag, and <input-file> is the name of an
+# input file. Doxygen will then use the output that the filter program writes
+# to standard output. If FILTER_PATTERNS is specified, this tag will be
+# ignored.
+
+INPUT_FILTER =
+
+# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern
+# basis. Doxygen will compare the file name with each pattern and apply the
+# filter if there is a match. The filters are a list of the form:
+# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further
+# info on how filters are used. If FILTER_PATTERNS is empty or if
+# non of the patterns match the file name, INPUT_FILTER is applied.
+
+FILTER_PATTERNS =
+
+# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using
+# INPUT_FILTER) will be used to filter the input files when producing source
+# files to browse (i.e. when SOURCE_BROWSER is set to YES).
+
+FILTER_SOURCE_FILES = NO
+
+# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file
+# pattern. A pattern will override the setting for FILTER_PATTERN (if any)
+# and it is also possible to disable source filtering for a specific pattern
+# using *.ext= (so without naming a filter). This option only has effect when
+# FILTER_SOURCE_FILES is enabled.
+
+FILTER_SOURCE_PATTERNS =
+
+#---------------------------------------------------------------------------
+# configuration options related to source browsing
+#---------------------------------------------------------------------------
+
+# If the SOURCE_BROWSER tag is set to YES then a list of source files will
+# be generated. Documented entities will be cross-referenced with these sources.
+# Note: To get rid of all source code in the generated output, make sure also
+# VERBATIM_HEADERS is set to NO.
+
+SOURCE_BROWSER = NO
+
+# Setting the INLINE_SOURCES tag to YES will include the body
+# of functions and classes directly in the documentation.
+
+INLINE_SOURCES = NO
+
+# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct
+# doxygen to hide any special comment blocks from generated source code
+# fragments. Normal C and C++ comments will always remain visible.
+
+STRIP_CODE_COMMENTS = YES
+
+# If the REFERENCED_BY_RELATION tag is set to YES
+# then for each documented function all documented
+# functions referencing it will be listed.
+
+REFERENCED_BY_RELATION = NO
+
+# If the REFERENCES_RELATION tag is set to YES
+# then for each documented function all documented entities
+# called/used by that function will be listed.
+
+REFERENCES_RELATION = NO
+
+# If the REFERENCES_LINK_SOURCE tag is set to YES (the default)
+# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from
+# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will
+# link to the source code. Otherwise they will link to the documentation.
+
+REFERENCES_LINK_SOURCE = YES
+
+# If the USE_HTAGS tag is set to YES then the references to source code
+# will point to the HTML generated by the htags(1) tool instead of doxygen
+# built-in source browser. The htags tool is part of GNU's global source
+# tagging system (see http://www.gnu.org/software/global/global.html). You
+# will need version 4.8.6 or higher.
+
+USE_HTAGS = NO
+
+# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen
+# will generate a verbatim copy of the header file for each class for
+# which an include is specified. Set to NO to disable this.
+
+VERBATIM_HEADERS = YES
+
+#---------------------------------------------------------------------------
+# configuration options related to the alphabetical class index
+#---------------------------------------------------------------------------
+
+# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index
+# of all compounds will be generated. Enable this if the project
+# contains a lot of classes, structs, unions or interfaces.
+
+ALPHABETICAL_INDEX = YES
+
+# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then
+# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns
+# in which this list will be split (can be a number in the range [1..20])
+
+COLS_IN_ALPHA_INDEX = 5
+
+# In case all classes in a project start with a common prefix, all
+# classes will be put under the same header in the alphabetical index.
+# The IGNORE_PREFIX tag can be used to specify one or more prefixes that
+# should be ignored while generating the index headers.
+
+IGNORE_PREFIX =
+
+#---------------------------------------------------------------------------
+# configuration options related to the HTML output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_HTML tag is set to YES (the default) Doxygen will
+# generate HTML output.
+
+GENERATE_HTML = YES
+
+# The HTML_OUTPUT tag is used to specify where the HTML docs will be put.
+# If a relative path is entered the value of OUTPUT_DIRECTORY will be
+# put in front of it. If left blank `html' will be used as the default path.
+
+HTML_OUTPUT = html
+
+# The HTML_FILE_EXTENSION tag can be used to specify the file extension for
+# each generated HTML page (for example: .htm,.php,.asp). If it is left blank
+# doxygen will generate files with .html extension.
+
+HTML_FILE_EXTENSION = .html
+
+# The HTML_HEADER tag can be used to specify a personal HTML header for
+# each generated HTML page. If it is left blank doxygen will generate a
+# standard header. Note that when using a custom header you are responsible
+# for the proper inclusion of any scripts and style sheets that doxygen
+# needs, which is dependent on the configuration options used.
+# It is advised to generate a default header using "doxygen -w html
+# header.html footer.html stylesheet.css YourConfigFile" and then modify
+# that header. Note that the header is subject to change so you typically
+# have to redo this when upgrading to a newer version of doxygen or when
+# changing the value of configuration settings such as GENERATE_TREEVIEW!
+
+HTML_HEADER =
+
+# The HTML_FOOTER tag can be used to specify a personal HTML footer for
+# each generated HTML page. If it is left blank doxygen will generate a
+# standard footer.
+
+HTML_FOOTER =
+
+# The HTML_STYLESHEET tag can be used to specify a user-defined cascading
+# style sheet that is used by each HTML page. It can be used to
+# fine-tune the look of the HTML output. If the tag is left blank doxygen
+# will generate a default style sheet. Note that doxygen will try to copy
+# the style sheet file to the HTML output directory, so don't put your own
+# style sheet in the HTML output directory as well, or it will be erased!
+
+HTML_STYLESHEET =
+
+# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or
+# other source files which should be copied to the HTML output directory. Note
+# that these files will be copied to the base HTML output directory. Use the
+# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these
+# files. In the HTML_STYLESHEET file, use the file name only. Also note that
+# the files will be copied as-is; there are no commands or markers available.
+
+HTML_EXTRA_FILES =
+
+# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output.
+# Doxygen will adjust the colors in the style sheet and background images
+# according to this color. Hue is specified as an angle on a colorwheel,
+# see http://en.wikipedia.org/wiki/Hue for more information.
+# For instance the value 0 represents red, 60 is yellow, 120 is green,
+# 180 is cyan, 240 is blue, 300 purple, and 360 is red again.
+# The allowed range is 0 to 359.
+
+HTML_COLORSTYLE_HUE = 220
+
+# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of
+# the colors in the HTML output. For a value of 0 the output will use
+# grayscales only. A value of 255 will produce the most vivid colors.
+
+HTML_COLORSTYLE_SAT = 100
+
+# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to
+# the luminance component of the colors in the HTML output. Values below
+# 100 gradually make the output lighter, whereas values above 100 make
+# the output darker. The value divided by 100 is the actual gamma applied,
+# so 80 represents a gamma of 0.8, The value 220 represents a gamma of 2.2,
+# and 100 does not change the gamma.
+
+HTML_COLORSTYLE_GAMMA = 80
+
+# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML
+# page will contain the date and time when the page was generated. Setting
+# this to NO can help when comparing the output of multiple runs.
+
+HTML_TIMESTAMP = YES
+
+# If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes,
+# files or namespaces will be aligned in HTML using tables. If set to
+# NO a bullet list will be used.
+
+HTML_ALIGN_MEMBERS = YES
+
+# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML
+# documentation will contain sections that can be hidden and shown after the
+# page has loaded. For this to work a browser that supports
+# JavaScript and DHTML is required (for instance Mozilla 1.0+, Firefox
+# Netscape 6.0+, Internet explorer 5.0+, Konqueror, or Safari).
+
+HTML_DYNAMIC_SECTIONS = NO
+
+# If the GENERATE_DOCSET tag is set to YES, additional index files
+# will be generated that can be used as input for Apple's Xcode 3
+# integrated development environment, introduced with OSX 10.5 (Leopard).
+# To create a documentation set, doxygen will generate a Makefile in the
+# HTML output directory. Running make will produce the docset in that
+# directory and running "make install" will install the docset in
+# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find
+# it at startup.
+# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html
+# for more information.
+
+GENERATE_DOCSET = NO
+
+# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the
+# feed. A documentation feed provides an umbrella under which multiple
+# documentation sets from a single provider (such as a company or product suite)
+# can be grouped.
+
+DOCSET_FEEDNAME = "Doxygen generated docs"
+
+# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that
+# should uniquely identify the documentation set bundle. This should be a
+# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen
+# will append .docset to the name.
+
+DOCSET_BUNDLE_ID = org.doxygen.Project
+
+# When GENERATE_PUBLISHER_ID tag specifies a string that should uniquely identify
+# the documentation publisher. This should be a reverse domain-name style
+# string, e.g. com.mycompany.MyDocSet.documentation.
+
+DOCSET_PUBLISHER_ID = org.doxygen.Publisher
+
+# The GENERATE_PUBLISHER_NAME tag identifies the documentation publisher.
+
+DOCSET_PUBLISHER_NAME = Publisher
+
+# If the GENERATE_HTMLHELP tag is set to YES, additional index files
+# will be generated that can be used as input for tools like the
+# Microsoft HTML help workshop to generate a compiled HTML help file (.chm)
+# of the generated HTML documentation.
+
+GENERATE_HTMLHELP = NO
+
+# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can
+# be used to specify the file name of the resulting .chm file. You
+# can add a path in front of the file if the result should not be
+# written to the html output directory.
+
+CHM_FILE =
+
+# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can
+# be used to specify the location (absolute path including file name) of
+# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run
+# the HTML help compiler on the generated index.hhp.
+
+HHC_LOCATION =
+
+# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag
+# controls if a separate .chi index file is generated (YES) or that
+# it should be included in the master .chm file (NO).
+
+GENERATE_CHI = NO
+
+# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING
+# is used to encode HtmlHelp index (hhk), content (hhc) and project file
+# content.
+
+CHM_INDEX_ENCODING =
+
+# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag
+# controls whether a binary table of contents is generated (YES) or a
+# normal table of contents (NO) in the .chm file.
+
+BINARY_TOC = NO
+
+# The TOC_EXPAND flag can be set to YES to add extra items for group members
+# to the contents of the HTML help documentation and to the tree view.
+
+TOC_EXPAND = NO
+
+# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and
+# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated
+# that can be used as input for Qt's qhelpgenerator to generate a
+# Qt Compressed Help (.qch) of the generated HTML documentation.
+
+GENERATE_QHP = NO
+
+# If the QHG_LOCATION tag is specified, the QCH_FILE tag can
+# be used to specify the file name of the resulting .qch file.
+# The path specified is relative to the HTML output folder.
+
+QCH_FILE =
+
+# The QHP_NAMESPACE tag specifies the namespace to use when generating
+# Qt Help Project output. For more information please see
+# http://doc.trolltech.com/qthelpproject.html#namespace
+
+QHP_NAMESPACE = org.doxygen.Project
+
+# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating
+# Qt Help Project output. For more information please see
+# http://doc.trolltech.com/qthelpproject.html#virtual-folders
+
+QHP_VIRTUAL_FOLDER = doc
+
+# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to
+# add. For more information please see
+# http://doc.trolltech.com/qthelpproject.html#custom-filters
+
+QHP_CUST_FILTER_NAME =
+
+# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the
+# custom filter to add. For more information please see
+# <a href="http://doc.trolltech.com/qthelpproject.html#custom-filters">
+# Qt Help Project / Custom Filters</a>.
+
+QHP_CUST_FILTER_ATTRS =
+
+# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this
+# project's
+# filter section matches.
+# <a href="http://doc.trolltech.com/qthelpproject.html#filter-attributes">
+# Qt Help Project / Filter Attributes</a>.
+
+QHP_SECT_FILTER_ATTRS =
+
+# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can
+# be used to specify the location of Qt's qhelpgenerator.
+# If non-empty doxygen will try to run qhelpgenerator on the generated
+# .qhp file.
+
+QHG_LOCATION =
+
+# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files
+# will be generated, which together with the HTML files, form an Eclipse help
+# plugin. To install this plugin and make it available under the help contents
+# menu in Eclipse, the contents of the directory containing the HTML and XML
+# files needs to be copied into the plugins directory of eclipse. The name of
+# the directory within the plugins directory should be the same as
+# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before
+# the help appears.
+
+GENERATE_ECLIPSEHELP = NO
+
+# A unique identifier for the eclipse help plugin. When installing the plugin
+# the directory name containing the HTML and XML files should also have
+# this name.
+
+ECLIPSE_DOC_ID = org.doxygen.Project
+
+# The DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs)
+# at top of each HTML page. The value NO (the default) enables the index and
+# the value YES disables it. Since the tabs have the same information as the
+# navigation tree you can set this option to NO if you already set
+# GENERATE_TREEVIEW to YES.
+
+DISABLE_INDEX = NO
+
+# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index
+# structure should be generated to display hierarchical information.
+# If the tag value is set to YES, a side panel will be generated
+# containing a tree-like index structure (just like the one that
+# is generated for HTML Help). For this to work a browser that supports
+# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser).
+# Windows users are probably better off using the HTML help feature.
+# Since the tree basically has the same information as the tab index you
+# could consider to set DISABLE_INDEX to NO when enabling this option.
+
+GENERATE_TREEVIEW = NO
+
+# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values
+# (range [0,1..20]) that doxygen will group on one line in the generated HTML
+# documentation. Note that a value of 0 will completely suppress the enum
+# values from appearing in the overview section.
+
+ENUM_VALUES_PER_LINE = 4
+
+# By enabling USE_INLINE_TREES, doxygen will generate the Groups, Directories,
+# and Class Hierarchy pages using a tree view instead of an ordered list.
+
+USE_INLINE_TREES = NO
+
+# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be
+# used to set the initial width (in pixels) of the frame in which the tree
+# is shown.
+
+TREEVIEW_WIDTH = 250
+
+# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open
+# links to external symbols imported via tag files in a separate window.
+
+EXT_LINKS_IN_WINDOW = NO
+
+# Use this tag to change the font size of Latex formulas included
+# as images in the HTML documentation. The default is 10. Note that
+# when you change the font size after a successful doxygen run you need
+# to manually remove any form_*.png images from the HTML output directory
+# to force them to be regenerated.
+
+FORMULA_FONTSIZE = 10
+
+# Use the FORMULA_TRANPARENT tag to determine whether or not the images
+# generated for formulas are transparent PNGs. Transparent PNGs are
+# not supported properly for IE 6.0, but are supported on all modern browsers.
+# Note that when changing this option you need to delete any form_*.png files
+# in the HTML output before the changes have effect.
+
+FORMULA_TRANSPARENT = YES
+
+# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax
+# (see http://www.mathjax.org) which uses client side Javascript for the
+# rendering instead of using prerendered bitmaps. Use this if you do not
+# have LaTeX installed or if you want to formulas look prettier in the HTML
+# output. When enabled you also need to install MathJax separately and
+# configure the path to it using the MATHJAX_RELPATH option.
+
+USE_MATHJAX = NO
+
+# When MathJax is enabled you need to specify the location relative to the
+# HTML output directory using the MATHJAX_RELPATH option. The destination
+# directory should contain the MathJax.js script. For instance, if the mathjax
+# directory is located at the same level as the HTML output directory, then
+# MATHJAX_RELPATH should be ../mathjax. The default value points to the
+# mathjax.org site, so you can quickly see the result without installing
+# MathJax, but it is strongly recommended to install a local copy of MathJax
+# before deployment.
+
+MATHJAX_RELPATH = http://www.mathjax.org/mathjax
+
+# The MATHJAX_EXTENSIONS tag can be used to specify one or MathJax extension
+# names that should be enabled during MathJax rendering.
+
+MATHJAX_EXTENSIONS =
+
+# When the SEARCHENGINE tag is enabled doxygen will generate a search box
+# for the HTML output. The underlying search engine uses javascript
+# and DHTML and should work on any modern browser. Note that when using
+# HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets
+# (GENERATE_DOCSET) there is already a search function so this one should
+# typically be disabled. For large projects the javascript based search engine
+# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution.
+
+SEARCHENGINE = YES
+
+# When the SERVER_BASED_SEARCH tag is enabled the search engine will be
+# implemented using a PHP enabled web server instead of at the web client
+# using Javascript. Doxygen will generate the search PHP script and index
+# file to put on the web server. The advantage of the server
+# based approach is that it scales better to large projects and allows
+# full text search. The disadvantages are that it is more difficult to setup
+# and does not have live searching capabilities.
+
+SERVER_BASED_SEARCH = NO
+
+#---------------------------------------------------------------------------
+# configuration options related to the LaTeX output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will
+# generate Latex output.
+
+GENERATE_LATEX = YES
+
+# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put.
+# If a relative path is entered the value of OUTPUT_DIRECTORY will be
+# put in front of it. If left blank `latex' will be used as the default path.
+
+LATEX_OUTPUT = latex
+
+# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be
+# invoked. If left blank `latex' will be used as the default command name.
+# Note that when enabling USE_PDFLATEX this option is only used for
+# generating bitmaps for formulas in the HTML output, but not in the
+# Makefile that is written to the output directory.
+
+LATEX_CMD_NAME = latex
+
+# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to
+# generate index for LaTeX. If left blank `makeindex' will be used as the
+# default command name.
+
+MAKEINDEX_CMD_NAME = makeindex
+
+# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact
+# LaTeX documents. This may be useful for small projects and may help to
+# save some trees in general.
+
+COMPACT_LATEX = NO
+
+# The PAPER_TYPE tag can be used to set the paper type that is used
+# by the printer. Possible values are: a4, letter, legal and
+# executive. If left blank a4wide will be used.
+
+PAPER_TYPE = a4
+
+# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX
+# packages that should be included in the LaTeX output.
+
+EXTRA_PACKAGES =
+
+# The LATEX_HEADER tag can be used to specify a personal LaTeX header for
+# the generated latex document. The header should contain everything until
+# the first chapter. If it is left blank doxygen will generate a
+# standard header. Notice: only use this tag if you know what you are doing!
+
+LATEX_HEADER =
+
+# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for
+# the generated latex document. The footer should contain everything after
+# the last chapter. If it is left blank doxygen will generate a
+# standard footer. Notice: only use this tag if you know what you are doing!
+
+LATEX_FOOTER =
+
+# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated
+# is prepared for conversion to pdf (using ps2pdf). The pdf file will
+# contain links (just like the HTML output) instead of page references
+# This makes the output suitable for online browsing using a pdf viewer.
+
+PDF_HYPERLINKS = YES
+
+# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of
+# plain latex in the generated Makefile. Set this option to YES to get a
+# higher quality PDF documentation.
+
+USE_PDFLATEX = YES
+
+# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode.
+# command to the generated LaTeX files. This will instruct LaTeX to keep
+# running if errors occur, instead of asking the user for help.
+# This option is also used when generating formulas in HTML.
+
+LATEX_BATCHMODE = NO
+
+# If LATEX_HIDE_INDICES is set to YES then doxygen will not
+# include the index chapters (such as File Index, Compound Index, etc.)
+# in the output.
+
+LATEX_HIDE_INDICES = NO
+
+# If LATEX_SOURCE_CODE is set to YES then doxygen will include
+# source code with syntax highlighting in the LaTeX output.
+# Note that which sources are shown also depends on other settings
+# such as SOURCE_BROWSER.
+
+LATEX_SOURCE_CODE = NO
+
+# The LATEX_BIB_STYLE tag can be used to specify the style to use for the
+# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See
+# http://en.wikipedia.org/wiki/BibTeX for more info.
+
+LATEX_BIB_STYLE = plain
+
+#---------------------------------------------------------------------------
+# configuration options related to the RTF output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output
+# The RTF output is optimized for Word 97 and may not look very pretty with
+# other RTF readers or editors.
+
+GENERATE_RTF = NO
+
+# The RTF_OUTPUT tag is used to specify where the RTF docs will be put.
+# If a relative path is entered the value of OUTPUT_DIRECTORY will be
+# put in front of it. If left blank `rtf' will be used as the default path.
+
+RTF_OUTPUT = rtf
+
+# If the COMPACT_RTF tag is set to YES Doxygen generates more compact
+# RTF documents. This may be useful for small projects and may help to
+# save some trees in general.
+
+COMPACT_RTF = NO
+
+# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated
+# will contain hyperlink fields. The RTF file will
+# contain links (just like the HTML output) instead of page references.
+# This makes the output suitable for online browsing using WORD or other
+# programs which support those fields.
+# Note: wordpad (write) and others do not support links.
+
+RTF_HYPERLINKS = NO
+
+# Load style sheet definitions from file. Syntax is similar to doxygen's
+# config file, i.e. a series of assignments. You only have to provide
+# replacements, missing definitions are set to their default value.
+
+RTF_STYLESHEET_FILE =
+
+# Set optional variables used in the generation of an rtf document.
+# Syntax is similar to doxygen's config file.
+
+RTF_EXTENSIONS_FILE =
+
+#---------------------------------------------------------------------------
+# configuration options related to the man page output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_MAN tag is set to YES (the default) Doxygen will
+# generate man pages
+
+GENERATE_MAN = NO
+
+# The MAN_OUTPUT tag is used to specify where the man pages will be put.
+# If a relative path is entered the value of OUTPUT_DIRECTORY will be
+# put in front of it. If left blank `man' will be used as the default path.
+
+MAN_OUTPUT = man
+
+# The MAN_EXTENSION tag determines the extension that is added to
+# the generated man pages (default is the subroutine's section .3)
+
+MAN_EXTENSION = .3
+
+# If the MAN_LINKS tag is set to YES and Doxygen generates man output,
+# then it will generate one additional man file for each entity
+# documented in the real man page(s). These additional files
+# only source the real man page, but without them the man command
+# would be unable to find the correct page. The default is NO.
+
+MAN_LINKS = NO
+
+#---------------------------------------------------------------------------
+# configuration options related to the XML output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_XML tag is set to YES Doxygen will
+# generate an XML file that captures the structure of
+# the code including all documentation.
+
+GENERATE_XML = YES
+
+# The XML_OUTPUT tag is used to specify where the XML pages will be put.
+# If a relative path is entered the value of OUTPUT_DIRECTORY will be
+# put in front of it. If left blank `xml' will be used as the default path.
+
+XML_OUTPUT = xml
+
+# The XML_SCHEMA tag can be used to specify an XML schema,
+# which can be used by a validating XML parser to check the
+# syntax of the XML files.
+
+XML_SCHEMA =
+
+# The XML_DTD tag can be used to specify an XML DTD,
+# which can be used by a validating XML parser to check the
+# syntax of the XML files.
+
+XML_DTD =
+
+# If the XML_PROGRAMLISTING tag is set to YES Doxygen will
+# dump the program listings (including syntax highlighting
+# and cross-referencing information) to the XML output. Note that
+# enabling this will significantly increase the size of the XML output.
+
+XML_PROGRAMLISTING = YES
+
+#---------------------------------------------------------------------------
+# configuration options for the AutoGen Definitions output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will
+# generate an AutoGen Definitions (see autogen.sf.net) file
+# that captures the structure of the code including all
+# documentation. Note that this feature is still experimental
+# and incomplete at the moment.
+
+GENERATE_AUTOGEN_DEF = NO
+
+#---------------------------------------------------------------------------
+# configuration options related to the Perl module output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_PERLMOD tag is set to YES Doxygen will
+# generate a Perl module file that captures the structure of
+# the code including all documentation. Note that this
+# feature is still experimental and incomplete at the
+# moment.
+
+GENERATE_PERLMOD = NO
+
+# If the PERLMOD_LATEX tag is set to YES Doxygen will generate
+# the necessary Makefile rules, Perl scripts and LaTeX code to be able
+# to generate PDF and DVI output from the Perl module output.
+
+PERLMOD_LATEX = NO
+
+# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be
+# nicely formatted so it can be parsed by a human reader. This is useful
+# if you want to understand what is going on. On the other hand, if this
+# tag is set to NO the size of the Perl module output will be much smaller
+# and Perl will parse it just the same.
+
+PERLMOD_PRETTY = YES
+
+# The names of the make variables in the generated doxyrules.make file
+# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX.
+# This is useful so different doxyrules.make files included by the same
+# Makefile don't overwrite each other's variables.
+
+PERLMOD_MAKEVAR_PREFIX =
+
+#---------------------------------------------------------------------------
+# Configuration options related to the preprocessor
+#---------------------------------------------------------------------------
+
+# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will
+# evaluate all C-preprocessor directives found in the sources and include
+# files.
+
+ENABLE_PREPROCESSING = YES
+
+# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro
+# names in the source code. If set to NO (the default) only conditional
+# compilation will be performed. Macro expansion can be done in a controlled
+# way by setting EXPAND_ONLY_PREDEF to YES.
+
+MACRO_EXPANSION = NO
+
+# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES
+# then the macro expansion is limited to the macros specified with the
+# PREDEFINED and EXPAND_AS_DEFINED tags.
+
+EXPAND_ONLY_PREDEF = NO
+
+# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files
+# pointed to by INCLUDE_PATH will be searched when a #include is found.
+
+SEARCH_INCLUDES = YES
+
+# The INCLUDE_PATH tag can be used to specify one or more directories that
+# contain include files that are not input files but should be processed by
+# the preprocessor.
+
+INCLUDE_PATH =
+
+# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard
+# patterns (like *.h and *.hpp) to filter out the header-files in the
+# directories. If left blank, the patterns specified with FILE_PATTERNS will
+# be used.
+
+INCLUDE_FILE_PATTERNS =
+
+# The PREDEFINED tag can be used to specify one or more macro names that
+# are defined before the preprocessor is started (similar to the -D option of
+# gcc). The argument of the tag is a list of macros of the form: name
+# or name=definition (no spaces). If the definition and the = are
+# omitted =1 is assumed. To prevent a macro definition from being
+# undefined via #undef or recursively expanded use the := operator
+# instead of the = operator.
+
+PREDEFINED =
+
+# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then
+# this tag can be used to specify a list of macro names that should be expanded.
+# The macro definition that is found in the sources will be used.
+# Use the PREDEFINED tag if you want to use a different macro definition that
+# overrules the definition found in the source code.
+
+EXPAND_AS_DEFINED =
+
+# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then
+# doxygen's preprocessor will remove all references to function-like macros
+# that are alone on a line, have an all uppercase name, and do not end with a
+# semicolon, because these will confuse the parser if not removed.
+
+SKIP_FUNCTION_MACROS = YES
+
+#---------------------------------------------------------------------------
+# Configuration::additions related to external references
+#---------------------------------------------------------------------------
+
+# The TAGFILES option can be used to specify one or more tagfiles.
+# Optionally an initial location of the external documentation
+# can be added for each tagfile. The format of a tag file without
+# this location is as follows:
+# TAGFILES = file1 file2 ...
+# Adding location for the tag files is done as follows:
+# TAGFILES = file1=loc1 "file2 = loc2" ...
+# where "loc1" and "loc2" can be relative or absolute paths or
+# URLs. If a location is present for each tag, the installdox tool
+# does not have to be run to correct the links.
+# Note that each tag file must have a unique name
+# (where the name does NOT include the path)
+# If a tag file is not located in the directory in which doxygen
+# is run, you must also specify the path to the tagfile here.
+
+TAGFILES =
+
+# When a file name is specified after GENERATE_TAGFILE, doxygen will create
+# a tag file that is based on the input files it reads.
+
+GENERATE_TAGFILE =
+
+# If the ALLEXTERNALS tag is set to YES all external classes will be listed
+# in the class index. If set to NO only the inherited external classes
+# will be listed.
+
+ALLEXTERNALS = NO
+
+# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed
+# in the modules index. If set to NO, only the current project's groups will
+# be listed.
+
+EXTERNAL_GROUPS = YES
+
+# The PERL_PATH should be the absolute path and name of the perl script
+# interpreter (i.e. the result of `which perl').
+
+PERL_PATH = /usr/bin/perl
+
+#---------------------------------------------------------------------------
+# Configuration options related to the dot tool
+#---------------------------------------------------------------------------
+
+# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will
+# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base
+# or super classes. Setting the tag to NO turns the diagrams off. Note that
+# this option also works with HAVE_DOT disabled, but it is recommended to
+# install and use dot, since it yields more powerful graphs.
+
+CLASS_DIAGRAMS = YES
+
+# You can define message sequence charts within doxygen comments using the \msc
+# command. Doxygen will then run the mscgen tool (see
+# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the
+# documentation. The MSCGEN_PATH tag allows you to specify the directory where
+# the mscgen tool resides. If left empty the tool is assumed to be found in the
+# default search path.
+
+MSCGEN_PATH =
+
+# If set to YES, the inheritance and collaboration graphs will hide
+# inheritance and usage relations if the target is undocumented
+# or is not a class.
+
+HIDE_UNDOC_RELATIONS = YES
+
+# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is
+# available from the path. This tool is part of Graphviz, a graph visualization
+# toolkit from AT&T and Lucent Bell Labs. The other options in this section
+# have no effect if this option is set to NO (the default)
+
+HAVE_DOT = NO
+
+# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is
+# allowed to run in parallel. When set to 0 (the default) doxygen will
+# base this on the number of processors available in the system. You can set it
+# explicitly to a value larger than 0 to get control over the balance
+# between CPU load and processing speed.
+
+DOT_NUM_THREADS = 0
+
+# By default doxygen will use the Helvetica font for all dot files that
+# doxygen generates. When you want a differently looking font you can specify
+# the font name using DOT_FONTNAME. You need to make sure dot is able to find
+# the font, which can be done by putting it in a standard location or by setting
+# the DOTFONTPATH environment variable or by setting DOT_FONTPATH to the
+# directory containing the font.
+
+DOT_FONTNAME = Helvetica
+
+# The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs.
+# The default size is 10pt.
+
+DOT_FONTSIZE = 10
+
+# By default doxygen will tell dot to use the Helvetica font.
+# If you specify a different font using DOT_FONTNAME you can use DOT_FONTPATH to
+# set the path where dot can find it.
+
+DOT_FONTPATH =
+
+# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen
+# will generate a graph for each documented class showing the direct and
+# indirect inheritance relations. Setting this tag to YES will force the
+# CLASS_DIAGRAMS tag to NO.
+
+CLASS_GRAPH = YES
+
+# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen
+# will generate a graph for each documented class showing the direct and
+# indirect implementation dependencies (inheritance, containment, and
+# class references variables) of the class with other documented classes.
+
+COLLABORATION_GRAPH = YES
+
+# If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen
+# will generate a graph for groups, showing the direct groups dependencies
+
+GROUP_GRAPHS = YES
+
+# If the UML_LOOK tag is set to YES doxygen will generate inheritance and
+# collaboration diagrams in a style similar to the OMG's Unified Modeling
+# Language.
+
+UML_LOOK = NO
+
+# If set to YES, the inheritance and collaboration graphs will show the
+# relations between templates and their instances.
+
+TEMPLATE_RELATIONS = NO
+
+# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT
+# tags are set to YES then doxygen will generate a graph for each documented
+# file showing the direct and indirect include dependencies of the file with
+# other documented files.
+
+INCLUDE_GRAPH = YES
+
+# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and
+# HAVE_DOT tags are set to YES then doxygen will generate a graph for each
+# documented header file showing the documented files that directly or
+# indirectly include this file.
+
+INCLUDED_BY_GRAPH = YES
+
+# If the CALL_GRAPH and HAVE_DOT options are set to YES then
+# doxygen will generate a call dependency graph for every global function
+# or class method. Note that enabling this option will significantly increase
+# the time of a run. So in most cases it will be better to enable call graphs
+# for selected functions only using the \callgraph command.
+
+CALL_GRAPH = NO
+
+# If the CALLER_GRAPH and HAVE_DOT tags are set to YES then
+# doxygen will generate a caller dependency graph for every global function
+# or class method. Note that enabling this option will significantly increase
+# the time of a run. So in most cases it will be better to enable caller
+# graphs for selected functions only using the \callergraph command.
+
+CALLER_GRAPH = NO
+
+# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen
+# will generate a graphical hierarchy of all classes instead of a textual one.
+
+GRAPHICAL_HIERARCHY = YES
+
+# If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES
+# then doxygen will show the dependencies a directory has on other directories
+# in a graphical way. The dependency relations are determined by the #include
+# relations between the files in the directories.
+
+DIRECTORY_GRAPH = YES
+
+# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images
+# generated by dot. Possible values are svg, png, jpg, or gif.
+# If left blank png will be used. If you choose svg you need to set
+# HTML_FILE_EXTENSION to xhtml in order to make the SVG files
+# visible in IE 9+ (other browsers do not have this requirement).
+
+DOT_IMAGE_FORMAT = png
+
+# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to
+# enable generation of interactive SVG images that allow zooming and panning.
+# Note that this requires a modern browser other than Internet Explorer.
+# Tested and working are Firefox, Chrome, Safari, and Opera. For IE 9+ you
+# need to set HTML_FILE_EXTENSION to xhtml in order to make the SVG files
+# visible. Older versions of IE do not have SVG support.
+
+INTERACTIVE_SVG = NO
+
+# The tag DOT_PATH can be used to specify the path where the dot tool can be
+# found. If left blank, it is assumed the dot tool can be found in the path.
+
+DOT_PATH =
+
+# The DOTFILE_DIRS tag can be used to specify one or more directories that
+# contain dot files that are included in the documentation (see the
+# \dotfile command).
+
+DOTFILE_DIRS =
+
+# The MSCFILE_DIRS tag can be used to specify one or more directories that
+# contain msc files that are included in the documentation (see the
+# \mscfile command).
+
+MSCFILE_DIRS =
+
+# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of
+# nodes that will be shown in the graph. If the number of nodes in a graph
+# becomes larger than this value, doxygen will truncate the graph, which is
+# visualized by representing a node as a red box. Note that doxygen if the
+# number of direct children of the root node in a graph is already larger than
+# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note
+# that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH.
+
+DOT_GRAPH_MAX_NODES = 50
+
+# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the
+# graphs generated by dot. A depth value of 3 means that only nodes reachable
+# from the root by following a path via at most 3 edges will be shown. Nodes
+# that lay further from the root node will be omitted. Note that setting this
+# option to 1 or 2 may greatly reduce the computation time needed for large
+# code bases. Also note that the size of a graph can be further restricted by
+# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction.
+
+MAX_DOT_GRAPH_DEPTH = 0
+
+# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent
+# background. This is disabled by default, because dot on Windows does not
+# seem to support this out of the box. Warning: Depending on the platform used,
+# enabling this option may lead to badly anti-aliased labels on the edges of
+# a graph (i.e. they become hard to read).
+
+DOT_TRANSPARENT = NO
+
+# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output
+# files in one run (i.e. multiple -o and -T options on the command line). This
+# makes dot run faster, but since only newer versions of dot (>1.8.10)
+# support this, this feature is disabled by default.
+
+DOT_MULTI_TARGETS = NO
+
+# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will
+# generate a legend page explaining the meaning of the various boxes and
+# arrows in the dot generated graphs.
+
+GENERATE_LEGEND = YES
+
+# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will
+# remove the intermediate dot files that are used to generate
+# the various graphs.
+
+DOT_CLEANUP = YES
diff --git a/ecell4/core/DynamicPriorityQueue.hpp b/ecell4/core/DynamicPriorityQueue.hpp
new file mode 100644
index 0000000..d029772
--- /dev/null
+++ b/ecell4/core/DynamicPriorityQueue.hpp
@@ -0,0 +1,585 @@
+#ifndef __ECELL4_DYNAMICPRIORITYQUEUE_HPP
+#define __ECELL4_DYNAMICPRIORITYQUEUE_HPP
+//
+// written by Koichi Takahashi based on the initial version by Eiichiro Adachi.
+// modified by Mozoyoshi Koizumi
+//
+
+#include <ecell4/core/config.h>
+
+#include <functional>
+#include <vector>
+#include <algorithm>
+#include <utility>
+#include <stdexcept>
+#include <cstring>
+
+#include <boost/format.hpp>
+#include <boost/lexical_cast.hpp>
+
+//#define HAVE_TR1_UNORDERED_MAP
+
+#if HAVE_UNORDERED_MAP
+#include <unordered_map>
+#elif HAVE_TR1_UNORDERED_MAP
+#include <tr1/unordered_map>
+#elif HAVE_BOOST_UNORDERED_MAP_HPP
+#include <boost/unordered_map.hpp>
+#else
+#include <map>
+#endif /* HAVE_UNORDERED_MAP */
+
+#ifdef DEBUG
+#include <iostream>
+#endif
+
+#include "swap.hpp"
+
+
+namespace ecell4
+{
+
+template<typename Tid_>
+struct default_id_generator
+{
+ typedef Tid_ identifier_type;
+
+ default_id_generator(): next_() {}
+
+ default_id_generator(identifier_type const& first): next_(first) {}
+
+ identifier_type operator()()
+ {
+ return ++next_;
+ }
+
+protected:
+ identifier_type next_;
+};
+
+
+template<typename Tid_ = unsigned long long,
+ typename Tindex_ = std::size_t,
+ typename Tidgen_ = default_id_generator<Tid_> >
+class persistent_id_policy
+{
+public:
+ typedef Tid_ identifier_type;
+ typedef Tindex_ index_type;
+ typedef Tidgen_ identifier_generator;
+
+protected:
+ struct hasher
+ : public std::unary_function<identifier_type, std::size_t>
+ {
+ std::size_t operator()(identifier_type value) const
+ {
+ return static_cast<std::size_t>(value) ^
+ static_cast<std::size_t>(
+ value >> (sizeof(identifier_type) * 8 / 2));
+ }
+ };
+#if HAVE_UNORDERED_MAP
+ typedef std::unordered_map<identifier_type, index_type, hasher> index_map;
+#elif HAVE_TR1_UNORDERED_MAP
+ typedef std::tr1::unordered_map<identifier_type, index_type, hasher> index_map;
+#elif HAVE_BOOST_UNORDERED_MAP_HPP
+ typedef boost::unordered_map<identifier_type, index_type, hasher> index_map;
+#else
+ typedef std::map<identifier_type, index_type> index_map;
+#endif
+
+public:
+ index_type index(identifier_type const& id) const
+ {
+ typename index_map::const_iterator i(index_map_.find(id));
+ if (i == index_map_.end())
+ {
+ throw std::out_of_range((boost::format("%s: Key not found (%s)")
+ % __FUNCTION__ % boost::lexical_cast<std::string>(id)).str());
+ // throw std::out_of_range((boost::format("%s: Key not found (%s)")
+ // % __PRETTY_FUNCTION__ % boost::lexical_cast<std::string>(id)).str());
+ }
+ return (*i).second;
+ }
+
+ identifier_type push(index_type index)
+ {
+ const identifier_type id(idgen_());
+ index_map_.insert(typename index_map::value_type(id, index));
+ return id;
+ }
+
+ void pop(index_type index, identifier_type id, identifier_type last_item_id)
+ {
+ index_map_[last_item_id] = index;
+ index_map_.erase(id);
+ }
+
+ void clear()
+ {
+ index_map_.clear();
+ }
+
+private:
+ index_map index_map_;
+ identifier_generator idgen_;
+};
+
+template<typename Tindex_ = std::size_t>
+class volatile_id_policy
+{
+public:
+ typedef Tindex_ identifier_type;
+ typedef Tindex_ index_type;
+
+ index_type index(identifier_type const& id) const
+ {
+ return id;
+ }
+
+ identifier_type push(index_type index)
+ {
+ return index;
+ }
+
+ void pop(index_type, identifier_type, identifier_type) {}
+
+ void clear() {}
+};
+
+
+/**
+ Dynamic priority queue for items of type Titem_.
+
+ When Tpolicy_ template parameter is persistent_id_policy, identifier_types assigned
+ to pushed items are persistent for the life time of this priority
+ queue.
+
+ When Volatileidentifier_typePolicy template parameter is used as the Tpolicy_,
+ identifier_types are valid only until the next call of pop or push methods.
+ However, Volatileidentifier_typePolicy saves some memory and eliminates the
+ overhead incurred in pop/push methods.
+*/
+
+template<typename Titem_, typename Tcomparator = std::less_equal<Titem_>, class Tpolicy_ = persistent_id_policy<> >
+class DynamicPriorityQueue: private Tpolicy_
+{
+public:
+ typedef Tpolicy_ policy_type;
+ typedef typename policy_type::identifier_type identifier_type;
+ typedef typename policy_type::index_type index_type;
+ typedef Titem_ element_type;
+ typedef std::pair<identifier_type, element_type> value_type;
+ typedef Tcomparator comparator_type;
+
+protected:
+ typedef std::vector<value_type> value_vector;
+ typedef std::vector<index_type> index_vector;
+
+public:
+ typedef typename value_vector::size_type size_type;
+ typedef typename value_vector::const_iterator iterator;
+ typedef typename value_vector::const_iterator const_iterator;
+
+public:
+ bool empty() const
+ {
+ return items_.empty();
+ }
+
+ size_type size() const
+ {
+ return items_.size();
+ }
+
+ void clear();
+
+ value_type const& top() const
+ {
+ return items_[top_index()];
+ }
+
+ value_type const& second() const
+ {
+ return items_[second_index()];
+ }
+
+ element_type const& get(identifier_type id) const
+ {
+ return items_[policy_type::index(id)].second;
+ }
+
+ void pop()
+ {
+ pop_by_index(top_index());
+ }
+
+ void pop(identifier_type id)
+ {
+ pop_by_index(policy_type::index(id));
+ }
+
+ void replace(value_type const& item);
+
+ identifier_type push(element_type const& item);
+
+ element_type const& operator[](identifier_type id) const
+ {
+ return get(id);
+ }
+
+ const_iterator begin() const
+ {
+ return items_.begin();
+ }
+
+ const_iterator end() const
+ {
+ return items_.end();
+ }
+
+ // self-diagnostic methods
+ bool check() const; // check all
+ bool check_size() const;
+ bool check_position_mapping() const;
+ bool check_heap() const;
+
+
+protected:
+ index_type top_index() const
+ {
+ return heap_[0];
+ }
+
+ index_type second_index() const
+ {
+ if (size() <= 1)
+ {
+ throw std::out_of_range("DynamicPriorityQueue::second_index():"
+ " item count less than 2.");
+ }
+
+ const index_type index1(heap_[1]);
+
+ if (size() == 2)
+ {
+ return index1;
+ }
+
+ const index_type index2(heap_[2]);
+ if (comp(items_[index1].second, items_[index2].second))
+ {
+ return index1;
+ }
+ else
+ {
+ return index2;
+ }
+ }
+
+ void pop_by_index(index_type index);
+
+ void move(index_type index)
+ {
+ const index_type pos(position_vector_[index]);
+ move_pos(pos);
+ }
+
+ void move_top()
+ {
+ move_down_pos(0);
+ }
+
+ void move_pos(index_type pos);
+
+ void move_up(index_type index)
+ {
+ const index_type position(position_vector_[index]);
+ move_up_pos(position);
+ }
+
+ void move_down(index_type index)
+ {
+ const index_type position(position_vector_[index]);
+ move_down_pos(position);
+ }
+
+
+ void move_up_pos(index_type position, index_type start = 0);
+ void move_down_pos(index_type position);
+
+ void move_up_pos_impl(index_type position, index_type start = 0);
+ void move_down_pos_impl(index_type position);
+
+private:
+ value_vector items_;
+ index_vector heap_;
+ index_vector position_vector_;
+
+ comparator_type comp;
+};
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::clear()
+{
+ items_.clear();
+ heap_.clear();
+ position_vector_.clear();
+ policy_type::clear();
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_pos(index_type pos)
+{
+ const index_type index(heap_[pos]);
+ const value_type& item(items_[index]);
+ const index_type succ(2 * pos + 1);
+ if (succ < size())
+ {
+ if (comp(items_[heap_[succ]].second, item.second) || (succ + 1 < size() && comp(items_[heap_[succ + 1]].second, item.second)))
+ {
+ move_down_pos_impl(pos);
+ return;
+ }
+ }
+
+ move_up_pos(pos);
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_up_pos(index_type position, index_type start)
+{
+ if (position == 0)
+ return;
+
+ const index_type index(heap_[position]);
+ const value_type& item(items_[index]);
+
+ const index_type pred((position - 1) / 2);
+ const index_type predindex_type(heap_[pred]);
+
+ if (comp(item.second, items_[predindex_type].second))
+ {
+ move_up_pos_impl(position, start);
+ }
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_down_pos(index_type position)
+{
+ const index_type index(heap_[position]);
+ const value_type& item(items_[index]);
+
+ const index_type succ(2 * position + 1);
+ if (succ < size())
+ {
+ if (comp(items_[heap_[succ]].second, item.second) || (succ + 1 < size() && comp(items_[heap_[succ + 1]].second, item.second)))
+ {
+ move_down_pos_impl(position);
+ }
+ }
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_up_pos_impl(index_type position, index_type start)
+{
+ const index_type index(heap_[position]);
+ const value_type& item(items_[index]);
+
+ if (position <= start)
+ {
+ return;
+ }
+
+ index_type pos(position);
+ index_type pred((pos - 1) / 2);
+ index_type predindex_type(heap_[pred]);
+
+ do
+ {
+ heap_[pos] = predindex_type;
+ position_vector_[predindex_type] = pos;
+ pos = pred;
+
+ if (pos <= start)
+ {
+ break;
+ }
+
+ pred = (pos - 1) / 2;
+ predindex_type = heap_[pred];
+
+ } while (! comp(items_[predindex_type].second, item.second));
+
+ heap_[pos] = index;
+ position_vector_[index] = pos;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_down_pos_impl(index_type position)
+{
+ const index_type index(heap_[position]);
+
+ index_type succ(2 * position + 1);
+ index_type pos(position);
+ while (succ < size())
+ {
+ const index_type right_pos(succ + 1);
+ if (right_pos < size() && !comp(items_[heap_[succ]].second, items_[heap_[right_pos]].second))
+ {
+ succ = right_pos;
+ }
+
+ heap_[pos] = heap_[succ];
+ position_vector_[heap_[pos]] = pos;
+ pos = succ;
+ succ = 2 * pos + 1;
+ }
+
+ heap_[pos] = index;
+ position_vector_[index] = pos;
+
+ move_up_pos(pos, position);
+}
+
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline typename DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::identifier_type
+DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::push(Titem_ const& item)
+{
+ const index_type index(items_.size());
+ const identifier_type id(policy_type::push(index));
+ items_.push_back(value_type(id, item));
+ // index == pos at this time.
+ heap_.push_back(index);
+ position_vector_.push_back(index);
+ move_up_pos(index);
+ return id;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::pop_by_index(index_type index)
+{
+ value_type& item(items_[index]);
+ // 1. update index<->identifier_type mapping.
+ policy_type::pop(index, item.first, items_.back().first);
+
+ // 2. pop the item from the items_.
+ blit_swap(item, items_.back());
+ items_.pop_back();
+
+ const index_type removed_pos(position_vector_[index]);
+ const index_type moved_pos(position_vector_.back());
+
+ // 3. swap position_vector_[end] and position_vector_[index]
+ position_vector_[index] = moved_pos;
+ heap_[moved_pos] = index;
+
+ // 4. if heap_[end] and heap_[removed] do not overlap,
+ // swap these, pop back, and update the heap_.
+ if (removed_pos != heap_.size() - 1)
+ {
+ heap_[removed_pos] = heap_.back();
+ position_vector_[heap_.back()] = removed_pos;
+
+ position_vector_.pop_back();
+ heap_.pop_back();
+
+ move_pos(removed_pos);
+ }
+ else // if heap_[end] and heap_[removed] are the same, simply pop back.
+ {
+ position_vector_.pop_back();
+ heap_.pop_back();
+ }
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::replace(value_type const& value)
+{
+ const index_type index(policy_type::index(value.first));
+ items_[index].second = value.second;
+ move(index);
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check() const
+{
+ bool result(true);
+
+ result = result && check_size();
+ result = result && check_position_mapping();
+ result = result && check_heap();
+
+ return result;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check_size() const
+{
+ bool result(true);
+
+ // check sizes of data structures.
+ result = result && items_.size() == size();
+ result = result && heap_.size() == size();
+ result = result && position_vector_.size() == size();
+
+ return result;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check_position_mapping() const
+{
+ bool result(true);
+
+ // assert correct mapping between the heap_ and the position_vector_.
+ for (index_type i(0); i < size(); ++i)
+ {
+ result = result && heap_[i] < size();
+ result = result && position_vector_[i] < size();
+ result = result && heap_[position_vector_[i]] == i;
+ }
+
+ return result;
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check_heap() const
+{
+ bool result(true);
+
+ // assert correct ordering of items in the heap_.
+
+ for (index_type pos(0); pos < size(); ++pos)
+ {
+ const value_type& item(items_[heap_[pos]]);
+
+ const index_type succ(pos * 2 + 1);
+ if (succ < size())
+ {
+ result = result &&
+ comp(item.second, items_[heap_[succ]].second);
+
+ const index_type right_pos(succ + 1);
+ if (right_pos < size())
+ {
+ result = result && comp(item.second, items_[heap_[right_pos]].second);
+ }
+ }
+
+ }
+
+ return result;
+}
+
+} // ecell4
+
+#endif // __ECELL4_DYNAMICPRIORITYQUEUE_HPP
diff --git a/ecell4/core/EventScheduler.hpp b/ecell4/core/EventScheduler.hpp
new file mode 100644
index 0000000..b843f2e
--- /dev/null
+++ b/ecell4/core/EventScheduler.hpp
@@ -0,0 +1,168 @@
+#ifndef __ECELL4_EVENTSCHEDULER_HPP
+#define __ECELL4_EVENTSCHEDULER_HPP
+
+#include <boost/range/iterator_range.hpp>
+#include <boost/shared_ptr.hpp>
+#include <stdexcept>
+
+#include "types.hpp"
+#include "DynamicPriorityQueue.hpp"
+
+
+namespace ecell4
+{
+
+struct Event
+{
+public:
+
+ Event(Real const& time) : time_(time) {}
+
+ virtual ~Event() {}
+
+ virtual void fire() {}
+
+ Real const& time() const
+ {
+ return time_;
+ }
+
+ //XXX: deprecate me
+ Real const& dt() const
+ {
+ return dt_;
+ }
+
+ virtual void interrupt(Real const& t) {}
+
+protected:
+
+ Real time_;
+ //XXX: deprecate me
+ Real dt_;
+};
+
+
+template <class EventType>
+class EventSchedulerBase
+{
+protected:
+
+ struct event_comparator
+ {
+ bool operator()(boost::shared_ptr<EventType> const& lhs,
+ boost::shared_ptr<EventType> const& rhs) const
+ {
+ return lhs->time() <= rhs->time();
+ }
+ };
+
+ typedef DynamicPriorityQueue<boost::shared_ptr<EventType>, event_comparator>
+ EventPriorityQueue;
+
+public:
+
+ typedef typename EventPriorityQueue::size_type size_type;
+ typedef typename EventPriorityQueue::identifier_type identifier_type;
+ typedef typename EventPriorityQueue::value_type value_type;
+ typedef boost::iterator_range<typename EventPriorityQueue::const_iterator>
+ events_range;
+
+public:
+
+ EventSchedulerBase() : time_(0.0) {}
+
+ ~EventSchedulerBase() {}
+
+ Real time() const
+ {
+ return time_;
+ }
+
+ size_type size() const
+ {
+ return eventPriorityQueue_.size();
+ }
+
+ value_type const& top() const
+ {
+ return eventPriorityQueue_.top();
+ }
+
+ value_type pop()
+ {
+ if (eventPriorityQueue_.empty())
+ {
+ throw std::out_of_range("queue is empty");
+ }
+ const value_type top(eventPriorityQueue_.top());
+ eventPriorityQueue_.pop();
+ time_ = top.second->time();
+ return top;
+ }
+
+ value_type const& second() const
+ {
+ return eventPriorityQueue_.second();
+ }
+
+ boost::shared_ptr<EventType> get(identifier_type const& id) const
+ {
+ return eventPriorityQueue_.get(id);
+ }
+
+ void clear()
+ {
+ time_ = 0.0;
+ eventPriorityQueue_.clear();
+ }
+
+ identifier_type add(boost::shared_ptr<EventType> const& event)
+ {
+ return eventPriorityQueue_.push(event);
+ }
+
+ void remove(identifier_type const& id)
+ {
+ eventPriorityQueue_.pop(id);
+ }
+
+ void update(value_type const& pair)
+ {
+ eventPriorityQueue_.replace(pair);
+ }
+
+ bool check() const
+ {
+ return eventPriorityQueue_.check();
+ }
+
+ events_range events() const
+ {
+ return boost::make_iterator_range(
+ eventPriorityQueue_.begin(), eventPriorityQueue_.end());
+ }
+
+ const Real next_time() const
+ {
+ if (size() > 0)
+ {
+ return top().second->time();
+ }
+ else
+ {
+ return inf;
+ }
+ }
+
+protected:
+
+ EventPriorityQueue eventPriorityQueue_;
+ Real time_;
+};
+
+typedef EventSchedulerBase<Event> EventScheduler;
+
+} // ecell4
+
+#endif /* __ECELL4_EVENTSCHEDULER_HPP */
diff --git a/ecell4/core/Identifier.hpp b/ecell4/core/Identifier.hpp
new file mode 100644
index 0000000..cfe383c
--- /dev/null
+++ b/ecell4/core/Identifier.hpp
@@ -0,0 +1,278 @@
+#ifndef __ECELL4_IDENTIFIER_HPP
+#define __ECELL4_IDENTIFIER_HPP
+
+#include <ostream>
+#include <utility>
+#include <ecell4/core/config.h>
+#include "hash.hpp"
+
+namespace ecell4
+{
+
+struct DefaultLot
+{
+ DefaultLot& operator=(const DefaultLot&)
+ {
+ return *this;
+ }
+
+ operator bool() const
+ {
+ return false;
+ }
+
+ bool operator!() const
+ {
+ return true;
+ }
+
+ DefaultLot& operator++()
+ {
+ return *this;
+ }
+
+ DefaultLot operator++(int)
+ {
+ return DefaultLot();
+ }
+
+ DefaultLot& operator--()
+ {
+ return *this;
+ }
+
+ DefaultLot operator--(int)
+ {
+ return DefaultLot();
+ }
+
+ bool operator==(const DefaultLot& rhs) const
+ {
+ return true;
+ }
+
+ bool operator!=(const DefaultLot& rhs) const
+ {
+ return false;
+ }
+
+ bool operator<(const DefaultLot& rhs) const
+ {
+ return false;
+ }
+
+ bool operator>=(const DefaultLot& rhs) const
+ {
+ return false;
+ }
+
+ bool operator>(const DefaultLot& rhs) const
+ {
+ return false;
+ }
+
+ bool operator<=(const DefaultLot& rhs) const
+ {
+ return false;
+ }
+};
+
+template<typename Tbase_, typename Tserial_, typename Tlot_ = DefaultLot>
+struct Identifier
+{
+public:
+
+ typedef Tlot_ lot_type;
+ typedef Tserial_ serial_type;
+ typedef std::pair<lot_type, serial_type> value_type;
+
+public:
+
+ Identifier(const value_type& value)
+ : value_(value)
+ {
+ ;
+ }
+
+ Tbase_ lot_add(const lot_type& rhs) const
+ {
+ return value_type(value_.first + rhs, value_.second);
+ }
+
+ Tbase_ lot_subtract(const lot_type& rhs) const
+ {
+ return value_type(value_.first - rhs, value_.second);
+ }
+
+ Tbase_& lot_advance(const lot_type& rhs)
+ {
+ value_.first += rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_& lot_retrace(const lot_type& rhs)
+ {
+ value_.first -= rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_ serial_add(const serial_type& rhs) const
+ {
+ return value_type(value_.first, value_.second + rhs);
+ }
+
+ Tbase_ seral_subtract(const serial_type& rhs) const
+ {
+ return value_type(value_.first, value_.second - rhs);
+ }
+
+ Tbase_& serial_advance(const serial_type& rhs)
+ {
+ value_.second += rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_& serial_retrace(const serial_type& rhs)
+ {
+ value_.second -= rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_& operator=(const Tbase_& rhs)
+ {
+ value_.first = rhs.value_.first;
+ value_.second = rhs.value_.second;
+ return (*reinterpret_cast<Tbase_*>(this));
+ }
+
+ // operator bool() const
+ // {
+ // return value_.second != 0;
+ // }
+
+ // bool operator!() const
+ // {
+ // return value_.second == 0;
+ // }
+
+ bool is_initialized() const
+ {
+ return value_.second != 0;
+ }
+
+ bool operator==(const Tbase_& rhs) const
+ {
+ return value_.first == rhs.value_.first &&
+ value_.second == rhs.value_.second;
+ }
+
+ bool operator!=(const Tbase_& rhs) const
+ {
+ return value_.first != rhs.value_.first
+ || value_.second != rhs.value_.second;
+ }
+
+ bool operator<(const Tbase_& rhs) const
+ {
+ return value_.second < rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first < rhs.value_.first);
+ }
+
+ bool operator>=(const Tbase_& rhs) const
+ {
+ return value_.second > rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first >= rhs.value_.first);
+ }
+
+ bool operator>(const Tbase_& rhs) const
+ {
+ return value_.second > rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first > rhs.value_.first);
+ }
+
+ bool operator<=(const Tbase_& rhs) const
+ {
+ return value_.second < rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first <= rhs.value_.first);
+ }
+
+ operator value_type() const
+ {
+ return value_;
+ }
+
+ const value_type& operator()() const
+ {
+ return value_;
+ }
+
+ lot_type& lot()
+ {
+ return value_.first;
+ }
+
+ const lot_type& lot() const
+ {
+ return value_.first;
+ }
+
+ serial_type& serial()
+ {
+ return value_.second;
+ }
+
+ const serial_type& serial() const
+ {
+ return value_.second;
+ }
+
+ value_type& operator()()
+ {
+ return value_;
+ }
+
+protected:
+
+ value_type value_;
+};
+
+struct ParticleID:
+ public Identifier<ParticleID, unsigned long long, int>
+{
+ typedef Identifier<ParticleID, unsigned long long, int> base_type;
+
+ ParticleID(const value_type& value = value_type(0, 0))
+ : base_type(value)
+ {
+ ;
+ }
+};
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const ParticleID& v)
+{
+ strm << "PID(" << v().first << ":" << v().second << ")";
+ return strm;
+}
+
+} // ecell4
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<>
+struct hash<ecell4::ParticleID>
+{
+ std::size_t operator()(const ecell4::ParticleID& val) const
+ {
+ return static_cast<std::size_t>(val().first ^ val().second);
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+#endif /* __ECELL4_IDENTIFIER_HPP */
diff --git a/ecell4/core/Integer3.cpp b/ecell4/core/Integer3.cpp
new file mode 100644
index 0000000..8505004
--- /dev/null
+++ b/ecell4/core/Integer3.cpp
@@ -0,0 +1,65 @@
+#include "Integer3.hpp"
+
+namespace ecell4 {
+
+Integer3& Integer3::operator+=(const Integer3& rhs)
+{
+ *this = add(*this, rhs);
+ return *this;
+}
+
+Integer3& Integer3::operator-=(const Integer3& rhs)
+{
+ *this = subtract(*this, rhs);
+ return *this;
+}
+
+Integer3& Integer3::operator*=(const Integer3::value_type& rhs)
+{
+ *this = multiply(*this, rhs);
+ return *this;
+}
+
+Integer3 Integer3::east() const
+{
+ Integer3 retval(*this);
+ retval.col += 1;
+ return retval;
+}
+
+Integer3 Integer3::west() const
+{
+ Integer3 retval(*this);
+ retval.col -= 1;
+ return retval;
+}
+
+Integer3 Integer3::south() const
+{
+ Integer3 retval(*this);
+ retval.row += 1;
+ return retval;
+}
+
+Integer3 Integer3::north() const
+{
+ Integer3 retval(*this);
+ retval.row -= 1;
+ return retval;
+}
+
+Integer3 Integer3::dorsal() const
+{
+ Integer3 retval(*this);
+ retval.layer += 1;
+ return retval;
+}
+
+Integer3 Integer3::ventral() const
+{
+ Integer3 retval(*this);
+ retval.layer -= 1;
+ return retval;
+}
+
+} // ecell4
diff --git a/ecell4/core/Integer3.hpp b/ecell4/core/Integer3.hpp
new file mode 100644
index 0000000..3407c2d
--- /dev/null
+++ b/ecell4/core/Integer3.hpp
@@ -0,0 +1,180 @@
+#ifndef __ECELL4__GLOBAL_HPP
+#define __ECELL4__GLOBAL_HPP
+
+#include <ostream>
+#include <iomanip>
+#include <vector>
+
+#include "types.hpp"
+#include "exceptions.hpp"
+#include "functions.hpp"
+
+
+namespace ecell4
+{
+
+struct Integer3
+{
+ typedef Integer value_type;
+ typedef std::size_t size_type;
+
+ value_type col;
+ value_type row;
+ value_type layer;
+
+ Integer3()
+ {
+ this->col = 0;
+ this->row = 0;
+ this->layer = 0;
+ }
+
+ Integer3(value_type col, value_type row, value_type layer)
+ {
+ this->col = col;
+ this->row = row;
+ this->layer = layer;
+ }
+
+ Integer3(const Integer3& global)
+ {
+ this->col = global.col;
+ this->row = global.row;
+ this->layer = global.layer;
+ }
+
+ Integer3 east() const;
+ Integer3 west() const;
+ Integer3 south() const;
+ Integer3 north() const;
+ Integer3 dorsal() const;
+ Integer3 ventral() const;
+
+ Integer3& operator+=(const Integer3& rhs);
+ Integer3& operator-=(const Integer3& rhs);
+ Integer3& operator*=(const Integer3::value_type& rhs);
+
+ value_type& operator[](size_type i)
+ {
+ switch (i)
+ {
+ case 0:
+ return this->col;
+ case 1:
+ return this->row;
+ case 2:
+ return this->layer;
+ }
+ throw NotSupported("out of range");
+ }
+
+ const value_type& operator[](size_type i) const
+ {
+ switch (i)
+ {
+ case 0:
+ return this->col;
+ case 1:
+ return this->row;
+ case 2:
+ return this->layer;
+ }
+ throw NotSupported("out of range");
+ }
+};
+
+inline Integer3 add(const Integer3& g1, const Integer3& g2)
+{
+ Integer3 retval;
+ retval.col = g1.col + g2.col;
+ retval.row = g1.row + g2.row;
+ retval.layer = g1.layer + g2.layer;
+ return retval;
+}
+
+inline Integer3 subtract(const Integer3& g1, const Integer3& g2)
+{
+ Integer3 retval;
+ retval.col = g1.col - g2.col;
+ retval.row = g1.row - g2.row;
+ retval.layer = g1.layer - g2.layer;
+ return retval;
+}
+
+inline Integer3 abs(const Integer3& g1)
+{
+ Integer3 retval;
+ retval.col = abs(g1.col);
+ retval.row = abs(g1.row);
+ retval.layer = abs(g1.layer);
+ return retval;
+}
+
+inline Integer3 multiply(const Integer3& p1, const Integer3::value_type& p2)
+{
+ Integer3 retval;
+ retval[0] = p1[0] * p2;
+ retval[1] = p1[1] * p2;
+ retval[2] = p1[2] * p2;
+ return retval;
+}
+
+inline Integer3::value_type length_sq(const Integer3& r)
+{
+ return pow_2(r[0]) + pow_2(r[1]) + pow_2(r[2]);
+}
+
+inline Real length(const Integer3& r)
+{
+ return std::sqrt(static_cast<Real>(length_sq(r)));
+}
+
+inline Integer3::value_type dot_product(
+ const Integer3& p1, const Integer3& p2)
+{
+ return p1[0] * p2[0] + p1[1] * p2[1] + p1[2] * p2[2];
+}
+
+inline Integer3 operator+(const Integer3& lhs, const Integer3& rhs)
+{
+ return add(lhs, rhs);
+}
+
+inline Integer3 operator-(const Integer3& lhs, const Integer3& rhs)
+{
+ return subtract(lhs, rhs);
+}
+
+inline bool operator<(const Integer3& lhs, const Integer3& rhs)
+{
+ return (lhs.col < rhs.col ? true :
+ (lhs.row < rhs.row ? true : (lhs.layer < rhs.layer ? true : false)));
+}
+
+inline bool operator>(const Integer3& lhs, const Integer3& rhs)
+{
+ return (lhs.col > rhs.col ? true :
+ (lhs.row > rhs.row ? true : (lhs.layer > rhs.layer ? true : false)));
+}
+
+inline bool operator==(const Integer3& lhs, const Integer3& rhs)
+{
+ return (lhs.col == rhs.col && lhs.row == rhs.row && lhs.layer == rhs.layer);
+}
+
+inline bool operator!=(const Integer3& lhs, const Integer3& rhs)
+{
+ return (lhs.col != rhs.col || lhs.row != rhs.row || lhs.layer != rhs.layer);
+}
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(
+ std::basic_ostream<Tstrm_, Ttraits_>& strm, const Integer3& g)
+{
+ strm << "{" << g.col << ", " << g.row << ", " << g.layer << "}";
+ return strm;
+}
+
+} // ecell4
+
+#endif
diff --git a/ecell4/core/InterfaceType.hpp b/ecell4/core/InterfaceType.hpp
new file mode 100644
index 0000000..de13e92
--- /dev/null
+++ b/ecell4/core/InterfaceType.hpp
@@ -0,0 +1,53 @@
+#ifndef __ECELL4_INTERFACE_TYPE_HPP
+#define __ECELL4_INTERFACE_TYPE_HPP
+
+#include "VoxelPool.hpp"
+
+
+namespace ecell4
+{
+
+class InterfaceType
+ : public VoxelPool
+{
+public:
+
+ typedef VoxelPool base_type;
+ typedef base_type::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef base_type::coordinate_type coordinate_type;
+ typedef base_type::voxel_type_type voxel_type_type;
+
+public:
+
+ InterfaceType(
+ const Species& sp, VoxelPool* location,
+ const Real& radius = 0, const Shape::dimension_kind& dimension=Shape::UNDEF)
+ : base_type(sp, location, radius, 0),
+ dimension_(std::min(dimension, location->get_dimension()))
+ {
+ ;
+ }
+
+ ~InterfaceType()
+ {
+ ; // do nothing
+ }
+
+ voxel_type_type const voxel_type() const
+ {
+ return INTERFACE;
+ }
+
+ const Shape::dimension_kind get_dimension() const
+ {
+ return dimension_;
+ }
+
+private:
+
+ const Shape::dimension_kind dimension_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_INTERFACE_TYPE_HPP */
diff --git a/ecell4/core/Journal.cpp b/ecell4/core/Journal.cpp
new file mode 100644
index 0000000..7b85842
--- /dev/null
+++ b/ecell4/core/Journal.cpp
@@ -0,0 +1,83 @@
+#include <cstdio>
+#include <cstring>
+
+#include "Journal.hpp"
+
+
+namespace ecell4
+{
+
+Journal::Journal(char const* name)
+ : name_(name)
+{
+ ;
+}
+
+Journal::~Journal()
+{
+ ;
+}
+
+void Journal::level(enum Journal::level level)
+{
+ ensure_initialized();
+ level_ = level;
+}
+
+enum Journal::level Journal::level() const
+{
+ const_cast<Journal*>(this)->ensure_initialized();
+ return level_;
+}
+
+void Journal::logv(enum level lv, char const* format, va_list ap)
+{
+ ensure_initialized();
+
+ if (lv < level_)
+ return;
+
+ using namespace std;
+
+ char buf[1024];
+ vsnprintf(buf, sizeof(buf), format, ap);
+
+ std::fprintf(stderr, "%s: %-8s ", name_.c_str(), stringize_error_level(lv));
+ std::fwrite(buf, sizeof(char), std::strlen(buf), stderr);
+ std::fputc('\n', stderr);
+}
+
+void Journal::flush()
+{
+ ensure_initialized();
+
+ std::fflush(stderr);
+}
+
+char const* Journal::stringize_error_level(enum level lv)
+{
+ static char const* names[] = {
+ "OFF",
+ "DEBUG",
+ "INFO",
+ "WARN",
+ "ERROR",
+ "FATAL"
+ };
+
+ return (static_cast<std::size_t>(lv) >= sizeof(names) / sizeof(*names)
+ ? "???": names[lv]);
+}
+
+
+// Journal& Journal::get_journal(char const* name)
+// {
+// ;
+// }
+
+inline void Journal::ensure_initialized()
+{
+ ; // not implemented yet
+}
+
+} // ecell4
diff --git a/ecell4/core/Journal.hpp b/ecell4/core/Journal.hpp
new file mode 100644
index 0000000..8c6b0ce
--- /dev/null
+++ b/ecell4/core/Journal.hpp
@@ -0,0 +1,106 @@
+#ifndef __ECELL4_JOURNAL_HPP
+#define __ECELL4_JOURNAL_HPP
+
+#include <cstdarg>
+#include <string>
+
+
+namespace ecell4
+{
+
+class Journal
+{
+public:
+
+ enum level
+ {
+ L_OFF = 0,
+ L_DEBUG = 1,
+ L_INFO = 2,
+ L_WARNING = 3,
+ L_ERROR = 4,
+ L_FATAL = 5
+ };
+
+public:
+
+ Journal(char const* name);
+
+ ~Journal();
+
+ void level(enum level level);
+ enum level level() const;
+
+ char const* name() const
+ {
+ return name_.c_str();
+ }
+
+ void debug(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_DEBUG, format, ap);
+ va_end(ap);
+ }
+
+ void info(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_INFO, format, ap);
+ va_end(ap);
+ }
+
+ void warn(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_WARNING, format, ap);
+ va_end(ap);
+ }
+
+ void error(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_ERROR, format, ap);
+ va_end(ap);
+ }
+
+ void fatal(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_FATAL, format, ap);
+ va_end(ap);
+ }
+
+ void log(enum level lv, char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(lv, format, ap);
+ va_end(ap);
+ }
+
+ void logv(enum level lv, char const* format, va_list ap);
+ void flush();
+
+ static char const* stringize_error_level(enum level lv);
+
+ // static Journal& get_journal(char const* name);
+
+private:
+
+ void ensure_initialized();
+
+protected:
+
+ const std::string name_;
+ enum level level_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_JOURNAL_HPP */
diff --git a/ecell4/core/LatticeSpace.cpp b/ecell4/core/LatticeSpace.cpp
new file mode 100644
index 0000000..f0c7eb0
--- /dev/null
+++ b/ecell4/core/LatticeSpace.cpp
@@ -0,0 +1,86 @@
+#include "LatticeSpace.hpp"
+// #include <cmath>
+// #include <sstream>
+// #include <algorithm>
+
+namespace ecell4
+{
+
+bool LatticeSpace::can_move(const coordinate_type& src,
+ const coordinate_type& dest) const
+{
+ return false;
+}
+
+bool LatticeSpace::make_structure_type(const Species& sp,
+ Shape::dimension_kind dimension, const std::string loc)
+{
+ return false;
+}
+
+bool LatticeSpace::make_interface_type(const Species& sp,
+ Shape::dimension_kind dimension, const std::string loc)
+{
+ return false;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+LatticeSpace::list_particles() const
+{
+ const std::vector<std::pair<ParticleID, Voxel> > voxels(list_voxels());
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ retval.reserve(voxels.size());
+ for (std::vector<std::pair<ParticleID, Voxel> >::const_iterator
+ i(voxels.begin()); i != voxels.end(); ++i)
+ {
+ const ParticleID& pid((*i).first);
+ const Particle p(particle_at((*i).second.coordinate()));
+ retval.push_back(std::make_pair(pid, p));
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+LatticeSpace::list_particles(const Species& sp) const
+{
+ const std::vector<std::pair<ParticleID, Voxel> > voxels(list_voxels(sp));
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ retval.reserve(voxels.size());
+ for (std::vector<std::pair<ParticleID, Voxel> >::const_iterator
+ i(voxels.begin()); i != voxels.end(); ++i)
+ {
+ const ParticleID& pid((*i).first);
+ const Particle p(particle_at((*i).second.coordinate()));
+ retval.push_back(std::make_pair(pid, p));
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+LatticeSpace::list_particles_exact(const Species& sp) const
+{
+ const std::vector<std::pair<ParticleID, Voxel> >
+ voxels(list_voxels_exact(sp));
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ retval.reserve(voxels.size());
+ for (std::vector<std::pair<ParticleID, Voxel> >::const_iterator
+ i(voxels.begin()); i != voxels.end(); ++i)
+ {
+ const ParticleID& pid((*i).first);
+ const Particle p(particle_at((*i).second.coordinate()));
+ retval.push_back(std::make_pair(pid, p));
+ }
+ return retval;
+}
+
+std::pair<ParticleID, Particle> LatticeSpace::get_particle(const ParticleID& pid) const
+{
+ const Voxel v(get_voxel(pid).second);
+ return std::make_pair(pid, Particle(
+ v.species(), coordinate2position(v.coordinate()), v.radius(), v.D()));
+}
+
+} // ecell4
diff --git a/ecell4/core/LatticeSpace.hpp b/ecell4/core/LatticeSpace.hpp
new file mode 100644
index 0000000..ab5aa45
--- /dev/null
+++ b/ecell4/core/LatticeSpace.hpp
@@ -0,0 +1,280 @@
+#ifndef __ECELL4_LATTICE_SPACE_HPP
+#define __ECELL4_LATTICE_SPACE_HPP
+
+#include <vector>
+#include <set>
+#include <map>
+#include <stdexcept>
+
+#include "Shape.hpp"
+#include "Space.hpp"
+#include "Integer3.hpp"
+#include "get_mapper_mf.hpp"
+
+#ifdef WITH_HDF5
+#include "LatticeSpaceHDF5Writer.hpp"
+#endif
+
+#include "VoxelPool.hpp"
+#include "Voxel.hpp"
+
+namespace ecell4
+{
+
+#ifdef WIN32_MSC
+double rint(const double x);
+double round(const double x);
+#endif
+
+class LatticeSpace
+ : public Space
+{
+public:
+
+ typedef Voxel::coordinate_type coordinate_type;
+ typedef VoxelPool::coordinate_id_pair_type coordinate_id_pair_type;
+
+public:
+
+ LatticeSpace(const Real& voxel_radius)
+ : t_(0.0), voxel_radius_(voxel_radius)
+ {
+ ;
+ }
+
+ virtual ~LatticeSpace()
+ {
+ ; // do nothing
+ }
+
+ // SpaceTraits
+
+ const Real t() const
+ {
+ return t_;
+ }
+
+ void set_t(const Real& t)
+ {
+ if (t < 0.0)
+ {
+ throw std::invalid_argument("the time must be positive.");
+ }
+ t_ = t;
+ }
+
+ Real voxel_radius() const
+ {
+ return voxel_radius_;
+ }
+
+ /**
+ * static members
+ */
+
+ static inline Real calculate_voxel_volume(const Real r)
+ {
+ return 4.0 * sqrt(2.0) * r * r * r;
+ }
+
+ static inline Real3 calculate_hcp_lengths(const Real voxel_radius)
+ {
+ return Real3(
+ voxel_radius / sqrt(3.0), // HCP_L
+ voxel_radius * sqrt(8.0 / 3.0), // HCP_X
+ voxel_radius * sqrt(3.0)); // HCP_Y
+ }
+
+ static inline Integer3 calculate_shape(const Real3& edge_lengths, const Real& voxel_radius, const bool is_periodic)
+ {
+ const Real3 hcpLXY = calculate_hcp_lengths(voxel_radius);
+ const Real lengthX = edge_lengths[0];
+ const Real lengthY = edge_lengths[1];
+ const Real lengthZ = edge_lengths[2];
+
+ Integer col_size = (Integer)rint(lengthX / hcpLXY[1]) + 1;
+ Integer layer_size = (Integer)rint(lengthY / hcpLXY[2]) + 1;
+ Integer row_size = (Integer)rint((lengthZ / 2) / voxel_radius) + 1;
+
+ if (is_periodic)
+ {
+ // The number of voxels in each axis must be even for a periodic boundary.
+ col_size = (col_size % 2 == 0 ? col_size : col_size + 1);
+ layer_size = (layer_size % 2 == 0 ? layer_size : layer_size + 1);
+ row_size = (row_size % 2 == 0 ? row_size : row_size + 1);
+ }
+
+ return Integer3(col_size, row_size, layer_size);
+ }
+
+ static inline Real calculate_volume(const Real3& edge_lengths, const Real& voxel_radius, const bool is_periodic)
+ {
+ const Integer3 shape = calculate_shape(edge_lengths, voxel_radius, is_periodic);
+ return static_cast<Real>(shape[0] * shape[1] * shape[2]) * calculate_voxel_volume(voxel_radius);
+ }
+
+ Real voxel_volume() const
+ {
+ return calculate_voxel_volume(voxel_radius_);
+ }
+
+ Real unit_area() const
+ {
+ const Real r(voxel_radius_);
+ return 2.0 * sqrt(3.0) * r * r;
+ }
+
+ Real get_volume(const Species& sp) const
+ {
+ return voxel_volume() * num_voxels_exact(sp);
+ // return inner_size() * voxel_volume();
+ }
+
+ virtual Real3 actual_lengths() const = 0; // XXX should be owned by LatticeSpaceBase?
+
+ virtual void save(const std::string& filename) const
+ {
+ throw NotSupported(
+ "save(const std::string) is not supported by this space class");
+ }
+
+#ifdef WITH_HDF5
+ virtual void save_hdf5(H5::Group* root) const
+ {
+ throw NotSupported(
+ "load(H5::Group* root) is not supported by this space class");
+ }
+
+ virtual void load_hdf5(const H5::Group& root)
+ {
+ throw NotSupported(
+ "load(const H5::Group& root) is not supported by this space class");
+ }
+#endif
+
+ virtual std::vector<Species> list_species() const = 0;
+
+ virtual Integer num_voxels_exact(const Species& sp) const = 0;
+ virtual Integer num_voxels(const Species& sp) const = 0;
+ virtual Integer num_voxels() const = 0;
+ virtual bool has_voxel(const ParticleID& pid) const = 0;
+
+ virtual std::vector<std::pair<ParticleID, Voxel> > list_voxels() const = 0;
+ virtual std::vector<std::pair<ParticleID, Voxel> > list_voxels(const Species& sp) const = 0;
+ virtual std::vector<std::pair<ParticleID, Voxel> > list_voxels_exact(const Species& sp) const = 0;
+
+ virtual std::pair<ParticleID, Voxel> get_voxel(const ParticleID& pid) const = 0;
+ virtual std::pair<ParticleID, Voxel> get_voxel_at(const coordinate_type& coord) const = 0;
+
+ virtual const Particle particle_at(const coordinate_type& coord) const = 0;
+
+ virtual bool update_voxel(const ParticleID& pid, const Voxel& v) = 0;
+ virtual bool remove_voxel(const ParticleID& pid) = 0;
+ virtual bool remove_voxel(const coordinate_type& coord) = 0;
+
+ virtual bool can_move(const coordinate_type& src, const coordinate_type& dest) const;
+ virtual bool move(
+ const coordinate_type& src, const coordinate_type& dest,
+ const std::size_t candidate=0) = 0;
+ virtual std::pair<coordinate_type, bool> move_to_neighbor(
+ VoxelPool* const& from, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand) = 0;
+
+ /*
+ * find_voxel_pool
+ */
+ virtual VoxelPool* get_voxel_pool_at(const coordinate_type& coord) const = 0;
+ virtual VoxelPool* find_voxel_pool(const Species& sp) = 0;
+ virtual const VoxelPool* find_voxel_pool(const Species& sp) const = 0;
+
+ virtual bool has_molecule_pool(const Species& sp) const = 0;
+
+ virtual MoleculePool* find_molecule_pool(const Species& sp) = 0;
+ virtual const MoleculePool* find_molecule_pool(const Species& sp) const = 0;
+
+ /*
+ * Structure
+ */
+
+ virtual bool on_structure(const Voxel& v) = 0;
+ virtual bool
+ make_structure_type(const Species& sp, Shape::dimension_kind dimension, const std::string loc);
+ virtual bool
+ make_interface_type(const Species& sp, Shape::dimension_kind dimension, const std::string loc);
+
+ /**
+ Coordinate transformations: See LatticeSpaceBase for the implementation
+ */
+
+ /*
+ * for LatticeSpaceBase
+ */
+ virtual coordinate_type inner2coordinate(const coordinate_type inner) const = 0;
+
+ virtual Real3 coordinate2position(const coordinate_type& coord) const = 0;
+ virtual coordinate_type position2coordinate(const Real3& pos) const = 0;
+
+ virtual Integer num_neighbors(const coordinate_type& coord) const = 0;
+ virtual coordinate_type get_neighbor(
+ const coordinate_type& coord, const Integer& nrand) const = 0;
+ virtual coordinate_type get_neighbor_boundary(
+ const coordinate_type& coord, const Integer& nrand) const = 0;
+
+ /**
+ */
+
+ virtual Integer num_molecules(const Species& sp) const = 0; //XXX:
+
+ virtual Integer num_molecules_exact(const Species& sp) const
+ {
+ return num_voxels_exact(sp);
+ }
+
+ Integer num_particles() const
+ {
+ return num_voxels();
+ }
+
+ Integer num_particles(const Species& sp) const
+ {
+ return num_voxels(sp);
+ }
+
+ Integer num_particles_exact(const Species& sp) const
+ {
+ return num_voxels_exact(sp);
+ }
+
+ bool has_particle(const ParticleID& pid) const
+ {
+ return has_voxel(pid);
+ }
+
+ virtual bool remove_particle(const ParticleID& pid)
+ {
+ return remove_voxel(pid);
+ }
+
+ virtual std::pair<ParticleID, Particle>
+ get_particle(const ParticleID& pid) const;
+
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles() const;
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles(const Species& sp) const;
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles_exact(const Species& sp) const;
+
+ virtual Integer size() const = 0;
+ virtual Integer3 shape() const = 0;
+ virtual Integer inner_size() const = 0;
+
+protected:
+
+ Real t_;
+ Real voxel_radius_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_LATTICE_SPACE_HPP */
diff --git a/ecell4/core/LatticeSpaceBase.cpp b/ecell4/core/LatticeSpaceBase.cpp
new file mode 100644
index 0000000..a4400b7
--- /dev/null
+++ b/ecell4/core/LatticeSpaceBase.cpp
@@ -0,0 +1,51 @@
+#include "LatticeSpaceBase.hpp"
+
+#include <cmath>
+
+#ifdef WIN32_MSC
+#include <boost/numeric/interval/detail/msvc_rounding_control.hpp>
+#endif
+
+namespace ecell4 {
+
+#ifdef WIN32_MSC
+double rint(const double x)
+{
+ return boost::numeric::interval_lib::detail::rint(x);
+}
+
+double round(const double x)
+{
+ return floor(x + 0.5);
+}
+#endif
+
+void LatticeSpaceBase::set_lattice_properties(const bool is_periodic)
+{
+ //XXX: derived from SpatiocyteStepper::setLatticeProperties()
+ HCP_L = voxel_radius_ / sqrt(3.0);
+ HCP_X = voxel_radius_ * sqrt(8.0 / 3.0); // Lx
+ HCP_Y = voxel_radius_ * sqrt(3.0); // Ly
+
+ const Real lengthX = edge_lengths_[0];
+ const Real lengthY = edge_lengths_[1];
+ const Real lengthZ = edge_lengths_[2];
+
+ col_size_ = (Integer)rint(lengthX / HCP_X) + 1;
+ layer_size_ = (Integer)rint(lengthY / HCP_Y) + 1;
+ row_size_ = (Integer)rint((lengthZ / 2) / voxel_radius_) + 1;
+
+ if (is_periodic)
+ {
+ // The number of voxels in each axis must be even for a periodic boundary.
+ col_size_ = (col_size_ % 2 == 0 ? col_size_ : col_size_ + 1);
+ layer_size_ = (layer_size_ % 2 == 0 ? layer_size_ : layer_size_ + 1);
+ row_size_ = (row_size_ % 2 == 0 ? row_size_ : row_size_ + 1);
+ }
+
+ row_size_ += 2;
+ layer_size_ += 2;
+ col_size_ += 2;
+}
+
+} // ecell4
diff --git a/ecell4/core/LatticeSpaceBase.hpp b/ecell4/core/LatticeSpaceBase.hpp
new file mode 100644
index 0000000..76b29d3
--- /dev/null
+++ b/ecell4/core/LatticeSpaceBase.hpp
@@ -0,0 +1,250 @@
+#ifndef __ECELL4_LATTICE_SPACE_BASE_HPP
+#define __ECELL4_LATTICE_SPACE_BASE_HPP
+
+#include "LatticeSpace.hpp"
+
+namespace ecell4
+{
+
+class LatticeSpaceBase
+ : public LatticeSpace
+{
+public:
+
+ typedef LatticeSpace base_type;
+
+public:
+
+ LatticeSpaceBase(const Real3& edge_lengths, const Real& voxel_radius, const bool is_periodic)
+ : base_type(voxel_radius), edge_lengths_(edge_lengths)
+ {
+ set_lattice_properties(is_periodic);
+ }
+
+ virtual ~LatticeSpaceBase()
+ {
+ ; // do nothing
+ }
+
+ virtual void reset(const Real3& edge_lengths, const Real& voxel_radius, const bool is_periodic)
+ {
+ edge_lengths_ = edge_lengths;
+ voxel_radius_ = voxel_radius;
+
+ set_lattice_properties(is_periodic);
+ }
+
+ void set_lattice_properties(const bool is_periodic);
+
+ /**
+ * Primitives
+ */
+
+ const Real3& edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ const Real volume() const
+ {
+ return edge_lengths_[0] * edge_lengths_[1] * edge_lengths_[2];
+ }
+
+ virtual const Integer col_size() const
+ {
+ return col_size_ - 2;
+ }
+
+ virtual const Integer row_size() const
+ {
+ return row_size_ - 2;
+ }
+
+ virtual const Integer layer_size() const
+ {
+ return layer_size_ - 2;
+ }
+
+ virtual Real3 actual_lengths() const
+ {
+ return Real3(
+ col_size() * HCP_X,
+ layer_size() * HCP_Y,
+ row_size() * voxel_radius() * 2);
+ }
+
+ /**
+ Coordinate transformations
+ */
+
+ coordinate_type inner2coordinate(const coordinate_type inner) const {
+ const Integer num_row(row_size());
+ const Integer num_col(col_size());
+
+ const Integer NUM_COLROW(num_row * num_col);
+ const Integer LAYER(inner / NUM_COLROW);
+ const Integer SURPLUS(inner - LAYER * NUM_COLROW);
+ const Integer COL(SURPLUS / num_row);
+ const Integer3 g(COL, SURPLUS - COL * num_row, LAYER);
+
+ return global2coordinate(g);
+ }
+
+ coordinate_type global2coordinate(const Integer3& global) const
+ {
+ const Integer3 g(global.col + 1, global.row + 1, global.layer + 1);
+ return g.row + row_size_ * (g.col + col_size_ * g.layer);
+ }
+
+ Integer3 coordinate2global(const coordinate_type& coord) const
+ {
+ const Integer NUM_COLROW(row_size_ * col_size_);
+ const Integer LAYER(coord / NUM_COLROW);
+ const Integer SURPLUS(coord - LAYER * NUM_COLROW);
+ const Integer COL(SURPLUS / row_size_);
+ const Integer3 global(COL, SURPLUS - COL * row_size_, LAYER);
+ const Integer3 retval(
+ global.col - 1, global.row - 1, global.layer - 1);
+ return retval;
+ }
+
+ Real3 coordinate2position(const coordinate_type& coord) const
+ {
+ return global2position(coordinate2global(coord));
+ }
+
+ coordinate_type position2coordinate(const Real3& pos) const
+ {
+ return global2coordinate(position2global(pos));
+ }
+
+ Real3 global2position(const Integer3& global) const
+ {
+ // the center point of a voxel
+ const Real3 pos(
+ global.col * HCP_X,
+ (global.col % 2) * HCP_L + HCP_Y * global.layer,
+ (global.row * 2 + (global.layer + global.col) % 2)
+ * voxel_radius_);
+ return pos;
+ }
+
+ Integer3 position2global(const Real3& pos) const
+ {
+ const Integer col(round(pos[0] / HCP_X));
+ const Integer layer(round((pos[1] - (col % 2) * HCP_L) / HCP_Y));
+ const Integer row(round(
+ (pos[2] / voxel_radius_ - ((layer + col) % 2)) / 2));
+ const Integer3 global(col, row, layer);
+ return global;
+ }
+
+ Integer num_neighbors(const coordinate_type& coord) const
+ {
+ if (!is_inside(coord)) return 0;
+ return 12;
+ }
+
+ coordinate_type get_neighbor(
+ const coordinate_type& coord, const Integer& nrand) const
+ {
+ const Integer NUM_COLROW(col_size_ * row_size_);
+ const Integer NUM_ROW(row_size_);
+ const bool odd_col(((coord % NUM_COLROW) / NUM_ROW) & 1);
+ const bool odd_lay((coord / NUM_COLROW) & 1);
+
+ if (!is_inside(coord))
+ throw NotFound("There is no neighbor voxel.");
+
+ switch (nrand)
+ {
+ case 0:
+ return coord - 1;
+ case 1:
+ return coord + 1;
+ case 2:
+ return coord + (odd_col ^ odd_lay) - NUM_ROW - 1;
+ case 3:
+ return coord + (odd_col ^ odd_lay) - NUM_ROW;
+ case 4:
+ return coord + (odd_col ^ odd_lay) + NUM_ROW - 1;
+ case 5:
+ return coord + (odd_col ^ odd_lay) + NUM_ROW;
+ case 6:
+ return coord - (2 * odd_col - 1) * NUM_COLROW - NUM_ROW;
+ case 7:
+ return coord - (2 * odd_col - 1) * NUM_COLROW + NUM_ROW;
+ case 8:
+ return coord + (odd_col ^ odd_lay) - NUM_COLROW - 1;
+ case 9:
+ return coord + (odd_col ^ odd_lay) - NUM_COLROW;
+ case 10:
+ return coord + (odd_col ^ odd_lay) + NUM_COLROW - 1;
+ case 11:
+ return coord + (odd_col ^ odd_lay) + NUM_COLROW;
+ }
+ throw NotFound("Invalid argument: nrand");
+ }
+
+ coordinate_type periodic_transpose(
+ const coordinate_type& coord) const
+ {
+ Integer3 global(coordinate2global(coord));
+
+ global.col = global.col % col_size();
+ global.row = global.row % row_size();
+ global.layer = global.layer % layer_size();
+
+ global.col = global.col < 0 ? global.col + col_size() : global.col;
+ global.row = global.row < 0 ? global.row + row_size() : global.row;
+ global.layer = global.layer < 0 ? global.layer + layer_size() : global.layer;
+
+ return global2coordinate(global);
+ }
+
+public:
+
+ bool is_in_range(const coordinate_type& coord) const
+ {
+ return coord >= 0 && coord < row_size_ * col_size_ * layer_size_;
+ }
+
+ bool is_inside(const coordinate_type& coord) const
+ {
+ const Integer3 global(coordinate2global(coord));
+ return global.col >= 0 && global.col < col_size()
+ && global.row >= 0 && global.row < row_size()
+ && global.layer >= 0 && global.layer < layer_size();
+ }
+
+ virtual Integer size() const
+ {
+ return row_size_ * col_size_ * layer_size_;
+ }
+
+ virtual Integer3 shape() const
+ {
+ return Integer3(col_size_, row_size_, layer_size_);
+ }
+
+ virtual Integer inner_size() const
+ {
+ return col_size() * row_size() * layer_size();
+ }
+
+ inline Integer3 inner_shape() const
+ {
+ return Integer3(col_size(), row_size(), layer_size());
+ }
+
+
+protected:
+
+ Real3 edge_lengths_;
+ Real HCP_L, HCP_X, HCP_Y;
+ Integer row_size_, layer_size_, col_size_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_LATTICE_SPACE_BASE_HPP */
diff --git a/ecell4/core/LatticeSpaceCellListImpl.cpp b/ecell4/core/LatticeSpaceCellListImpl.cpp
new file mode 100644
index 0000000..84c5816
--- /dev/null
+++ b/ecell4/core/LatticeSpaceCellListImpl.cpp
@@ -0,0 +1,419 @@
+#include "LatticeSpaceCellListImpl.hpp"
+#include "StructureType.hpp"
+
+
+namespace ecell4
+{
+
+Integer LatticeSpaceCellListImpl::num_molecules(const Species& sp) const
+{
+ Integer count(0);
+ SpeciesExpressionMatcher sexp(sp);
+
+ // for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ // itr != voxel_pools_.end(); ++itr)
+ // {
+ // const Integer cnt(sexp.count((*itr).first));
+ // if (cnt > 0)
+ // {
+ // const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ // count += count_voxels(vp) * cnt;
+ // }
+ // }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const Integer cnt(sexp.count((*itr).first));
+ if (cnt > 0)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size() * cnt;
+ }
+ }
+ return count;
+}
+
+/*
+ * Change the Species and coordinate of a Voxel with ParticleID, pid, to
+ * v.species() and v.coordinate() respectively and return false.
+ * If no Voxel with pid is found, create a new Voxel at v.coordiante() and return ture.
+ */
+bool LatticeSpaceCellListImpl::update_voxel(const ParticleID& pid, const Voxel& v)
+{
+ const coordinate_type& to_coord(v.coordinate());
+ if (!is_in_range(to_coord))
+ {
+ throw NotSupported("Out of bounds");
+ }
+
+ VoxelPool* new_vp(get_voxel_pool(v)); //XXX: need MoleculeInfo
+ VoxelPool* dest_vp(get_voxel_pool_at(to_coord));
+
+ if (dest_vp != new_vp->location())
+ {
+ throw NotSupported("Mismatch in the location.");
+ }
+
+ if (pid != ParticleID())
+ {
+ const std::pair<VoxelPool*, coordinate_type>
+ target(__get_coordinate(pid));
+ const coordinate_type& from_coord(target.second);
+ if (from_coord != -1)
+ {
+ // move
+ VoxelPool* src_vp(target.first);
+ src_vp->remove_voxel_if_exists(from_coord);
+
+ //XXX: use location?
+ dest_vp->replace_voxel(to_coord, from_coord);
+
+ new_vp->add_voxel(coordinate_id_pair_type(pid, to_coord));
+
+ if (!dest_vp->is_vacant())
+ {
+ update_matrix(from_coord, dest_vp);
+ update_matrix(to_coord, new_vp);
+ }
+ else
+ {
+ update_matrix(from_coord, to_coord, new_vp);
+ }
+ return true;
+ }
+ }
+
+ // new
+ dest_vp->remove_voxel_if_exists(to_coord);
+
+ new_vp->add_voxel(coordinate_id_pair_type(pid, to_coord));
+ update_matrix(to_coord, new_vp);
+ return true;
+}
+
+std::pair<VoxelPool*, LatticeSpaceCellListImpl::coordinate_type>
+ LatticeSpaceCellListImpl::__get_coordinate(const ParticleID& pid)
+{
+ for (molecule_pool_map_type::iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ MoleculePool::container_type::const_iterator j(vp->find(pid));
+ if (j != vp->end())
+ {
+ return std::pair<VoxelPool*, coordinate_type>(
+ vp.get(), (*j).coordinate);
+ }
+ }
+ return std::make_pair<VoxelPool*, coordinate_type>(NULL, -1); //XXX: a bit dirty way
+}
+
+std::pair<const VoxelPool*, LatticeSpaceCellListImpl::coordinate_type>
+ LatticeSpaceCellListImpl::__get_coordinate(const ParticleID& pid) const
+{
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ MoleculePool::container_type::const_iterator j(vp->find(pid));
+ if (j != vp->end())
+ {
+ return std::pair<const VoxelPool*, coordinate_type>(
+ vp.get(), (*j).coordinate);
+ }
+ }
+ return std::make_pair<const VoxelPool*, coordinate_type>(NULL, -1); //XXX: a bit dirty way
+}
+
+VoxelPool* LatticeSpaceCellListImpl::get_voxel_pool_at(
+ const LatticeSpaceCellListImpl::coordinate_type& coord) const
+{
+ /**
+ XXX: This may not work
+ */
+ if (!is_in_range(coord))
+ {
+ throw NotSupported("Out of bounds");
+ }
+
+ if (!is_inside(coord))
+ {
+ if (is_periodic_)
+ {
+ return periodic_;
+ }
+ else
+ {
+ return border_;
+ }
+ }
+
+ // for (spmap::iterator itr(spmap_.begin());
+ // itr != spmap_.end(); ++itr)
+ // {
+ // VoxelPool& vp((*itr).second);
+ // if (vp.is_vacant())
+ // {
+ // continue;
+ // }
+
+ // VoxelPool::container_type::const_iterator j(vp.find(coord));
+ // if (j != vp.end())
+ // {
+ // return (&vp);
+ // }
+ // }
+
+ const cell_type& cell(matrix_[coordinate2index(coord)]);
+ if (cell.size() == 0)
+ {
+ return vacant_;
+ }
+
+ cell_type::const_iterator i(find_from_cell(coord, cell));
+ if (i != cell.end())
+ {
+ return (*i).first;
+ }
+
+ return vacant_;
+}
+
+VoxelPool* LatticeSpaceCellListImpl::get_voxel_pool(const Voxel& v)
+{
+ const Species& sp(v.species());
+
+ {
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ }
+
+ {
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ }
+
+ const bool suc = make_molecular_type(sp, v.radius(), v.D(), v.loc());
+ if (!suc)
+ {
+ throw IllegalState("never reach here");
+ }
+
+ molecule_pool_map_type::iterator i = molecule_pools_.find(sp);
+ if (i == molecule_pools_.end())
+ {
+ throw IllegalState("never reach here");
+ }
+ return (*i).second.get(); // upcast
+}
+
+bool LatticeSpaceCellListImpl::make_molecular_type(const Species& sp, Real radius, Real D, const std::string loc)
+{
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return false;
+ }
+ else if (voxel_pools_.find(sp) != voxel_pools_.end())
+ {
+ throw IllegalState(
+ "The given species is already assigned to the VoxelPool with no voxels.");
+ }
+
+ VoxelPool* location;
+ if (loc == "")
+ {
+ location = vacant_;
+ }
+ else
+ {
+ const Species locsp(loc);
+ try
+ {
+ location = find_voxel_pool(locsp);
+ }
+ catch (const NotFound& err)
+ {
+ // XXX: A VoxelPool for the structure (location) must be allocated
+ // XXX: before the allocation of a Species on the structure.
+ // XXX: The VoxelPool cannot be automatically allocated at the time
+ // XXX: because its MoleculeInfo is unknown.
+ // XXX: LatticeSpaceVectorImpl::load will raise a problem about this issue.
+ // XXX: In this implementation, the VoxelPool for a structure is
+ // XXX: created with default arguments.
+ boost::shared_ptr<MoleculePool>
+ locmt(new MolecularType(locsp, vacant_, voxel_radius_, 0));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ locval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(locsp, locmt)));
+ if (!locval.second)
+ {
+ throw AlreadyExists(
+ "never reach here. find_voxel_pool seems wrong.");
+ }
+ location = (*locval.first).second.get();
+ }
+ }
+
+ boost::shared_ptr<MoleculePool>
+ vp(new MolecularType(sp, location, radius, D));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ retval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(sp, vp)));
+ if (!retval.second)
+ {
+ throw AlreadyExists("never reach here.");
+ }
+ return retval.second;
+}
+
+std::pair<LatticeSpaceCellListImpl::coordinate_type, bool>
+ LatticeSpaceCellListImpl::move_to_neighbor(
+ VoxelPool* const& from_vp, VoxelPool* const& loc,
+ LatticeSpaceCellListImpl::coordinate_id_pair_type& info, const Integer nrand)
+{
+ const coordinate_type from(info.coordinate);
+ coordinate_type to(get_neighbor(from, nrand));
+
+ VoxelPool* to_vp(get_voxel_pool_at(to));
+
+ if (to_vp != loc)
+ {
+ if (to_vp == border_)
+ {
+ return std::make_pair(from, false);
+ }
+ else if (to_vp != periodic_)
+ {
+ return std::make_pair(to, false);
+ }
+
+ // to_vp == periodic_
+ to = periodic_transpose(to);
+ to_vp = get_voxel_pool_at(to);
+
+ if (to_vp != loc)
+ {
+ return std::make_pair(to, false);
+ }
+ }
+
+ info.coordinate = to; //XXX: updating data
+
+ to_vp->replace_voxel(to, from);
+
+ if (to_vp != vacant_) // (!to_vp->is_vacant())
+ {
+ update_matrix(from, to_vp);
+ update_matrix(to, from_vp);
+ }
+ else
+ {
+ update_matrix(from, to, from_vp);
+ }
+ return std::make_pair(to, true);
+}
+
+bool LatticeSpaceCellListImpl::make_structure_type(
+ const Species& sp, Shape::dimension_kind dimension, const std::string loc)
+{
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return false;
+ }
+ else if (molecule_pools_.find(sp) != molecule_pools_.end())
+ {
+ throw IllegalState(
+ "The given species is already assigned to the MoleculePool.");
+ }
+
+ VoxelPool* location;
+ if (loc == "")
+ {
+ location = vacant_;
+ }
+ else
+ {
+ const Species locsp(loc);
+ try
+ {
+ location = find_voxel_pool(locsp);
+ }
+ catch (const NotFound& err)
+ {
+ // XXX: A VoxelPool for the structure (location) must be allocated
+ // XXX: before the allocation of a Species on the structure.
+ // XXX: The VoxelPool cannot be automatically allocated at the time
+ // XXX: because its MoleculeInfo is unknown.
+ // XXX: LatticeSpaceVectorImpl::load will raise a problem about this issue.
+ // XXX: In this implementation, the VoxelPool for a structure is
+ // XXX: created with default arguments.
+ boost::shared_ptr<MoleculePool>
+ locmt(new MolecularType(locsp, vacant_, voxel_radius_, 0));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ locval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(locsp, locmt)));
+ if (!locval.second)
+ {
+ throw AlreadyExists(
+ "never reach here. make_structure_type seems wrong.");
+ }
+ location = (*locval.first).second.get();
+ }
+ }
+
+ boost::shared_ptr<VoxelPool>
+ vp(new StructureType(sp, location, voxel_radius_, dimension));
+ std::pair<voxel_pool_map_type::iterator, bool>
+ retval(voxel_pools_.insert(voxel_pool_map_type::value_type(sp, vp)));
+ if (!retval.second)
+ {
+ throw AlreadyExists("never reach here.");
+ }
+ return retval.second;
+}
+
+void LatticeSpaceCellListImpl::add_structure(const Species& sp,
+ const boost::shared_ptr<const Shape>& s, const std::string loc)
+{
+ make_structure_type(sp, s->dimension(), loc);
+
+ structure_container_type::const_iterator i(structures_.find(sp));
+ if (i != structures_.end())
+ {
+ throw NotSupported("not supported yet.");
+ }
+ structures_.insert(std::make_pair(sp, s));
+}
+
+const boost::shared_ptr<const Shape>& LatticeSpaceCellListImpl::get_structure(
+ const Species& sp) const
+{
+ structure_container_type::const_iterator i(structures_.find(sp));
+ if (i == structures_.end())
+ {
+ throw NotFound("not found.");
+ }
+ return (*i).second;
+}
+
+const Shape::dimension_kind LatticeSpaceCellListImpl::get_structure_dimension(
+ const Species& sp) const
+{
+ structure_container_type::const_iterator i(structures_.find(sp));
+ if (i == structures_.end())
+ {
+ return Shape::THREE; // Default value (ex. for VACANT type)
+ }
+ return (*i).second->dimension();
+}
+
+} // ecell4
diff --git a/ecell4/core/LatticeSpaceCellListImpl.hpp b/ecell4/core/LatticeSpaceCellListImpl.hpp
new file mode 100644
index 0000000..163e18c
--- /dev/null
+++ b/ecell4/core/LatticeSpaceCellListImpl.hpp
@@ -0,0 +1,742 @@
+#ifndef __ECELL4_LATTICE_SPACE_CELL_LIST_IMPL_HPP
+#define __ECELL4_LATTICE_SPACE_CELL_LIST_IMPL_HPP
+
+#include "Context.hpp"
+#include "MolecularType.hpp"
+#include "VacantType.hpp"
+// #include <cmath>
+#include <sstream>
+
+#include "comparators.hpp"
+#include "LatticeSpaceBase.hpp"
+
+namespace ecell4
+{
+
+inline unsigned int ceilint(const unsigned int x, const unsigned int y)
+{
+ return x / y + (x % y != 0);
+}
+
+class LatticeSpaceCellListImpl
+ : public LatticeSpaceBase
+{
+public:
+
+ typedef LatticeSpaceBase base_type;
+
+ typedef base_type::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef base_type::coordinate_type coordinate_type;
+
+ typedef std::vector<std::pair<VoxelPool*, coordinate_type> >
+ cell_type;
+ typedef std::vector<cell_type> matrix_type;
+ typedef std::map<Species, boost::shared_ptr<const Shape> > structure_container_type;
+
+protected:
+
+ typedef utils::get_mapper_mf<
+ Species, boost::shared_ptr<VoxelPool> >::type voxel_pool_map_type;
+ typedef utils::get_mapper_mf<
+ Species, boost::shared_ptr<MoleculePool> >::type molecule_pool_map_type;
+ // typedef std::map<
+ // Species, boost::shared_ptr<VoxelPool> > voxel_pool_map_type;
+ // typedef std::map<
+ // Species, boost::shared_ptr<MoleculePool> > molecule_pool_map_type;
+
+public:
+
+ LatticeSpaceCellListImpl(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const Integer3& matrix_sizes, const bool is_periodic = true)
+ : base_type(edge_lengths, voxel_radius, is_periodic), is_periodic_(is_periodic),
+ matrix_sizes_(matrix_sizes),
+ matrix_(matrix_sizes_[0] * matrix_sizes_[1] * matrix_sizes_[2])
+ {
+ cell_sizes_[0] = ceilint(col_size_, matrix_sizes_[0]);
+ cell_sizes_[1] = ceilint(row_size_, matrix_sizes_[1]);
+ cell_sizes_[2] = ceilint(layer_size_, matrix_sizes_[2]);
+
+ vacant_ = &(VacantType::getInstance());
+ std::stringstream ss;
+ ss << voxel_radius_;
+ border_ = new MolecularType(Species("Border", ss.str(), "0"));
+ periodic_ = new MolecularType(Species("Periodic", ss.str(), "0"));
+ }
+
+ virtual ~LatticeSpaceCellListImpl()
+ {
+ delete border_;
+ delete periodic_;
+ }
+
+ /**
+ */
+
+ inline matrix_type::size_type coordinate2index(const coordinate_type& coord) const
+ {
+ return global2index(coordinate2global(coord));
+ }
+
+ inline matrix_type::size_type global2index(const Integer3& g) const
+ {
+ return (g.col / cell_sizes_[0]) + matrix_sizes_[0] * ((g.row / cell_sizes_[1]) + matrix_sizes_[1] * (g.layer / cell_sizes_[2]));
+ }
+
+ cell_type::iterator find_from_cell(
+ const coordinate_type& coord, cell_type& cell)
+ {
+ return std::find_if(cell.begin(), cell.end(),
+ utils::pair_second_element_unary_predicator<
+ VoxelPool*, coordinate_type>(coord));
+ // cell_type::iterator i(cell.begin());
+ // for (; i != cell.end(); ++i)
+ // {
+ // if ((*i).second == coord)
+ // {
+ // return i;
+ // }
+ // }
+ // return i;
+ }
+
+ cell_type::const_iterator find_from_cell(
+ const coordinate_type& coord, const cell_type& cell) const
+ {
+ return std::find_if(cell.begin(), cell.end(),
+ utils::pair_second_element_unary_predicator<
+ VoxelPool*, coordinate_type>(coord));
+ // cell_type::const_iterator i(cell.begin());
+ // for (; i != cell.end(); ++i)
+ // {
+ // if ((*i).second == coord)
+ // {
+ // return i;
+ // }
+ // }
+ // return i;
+ }
+
+ void update_matrix(const coordinate_type& coord, VoxelPool* vp)
+ {
+ cell_type& cell(matrix_[coordinate2index(coord)]);
+ cell_type::iterator i(find_from_cell(coord, cell));
+
+ if (i != cell.end())
+ {
+ if (vp->is_vacant())
+ {
+ cell.erase(i);
+ }
+ else
+ {
+ (*i).first = vp;
+ }
+ }
+ else if (!vp->is_vacant())
+ {
+ cell.push_back(std::make_pair(vp, coord));
+ }
+ else
+ {
+ throw NotFound("1");
+ }
+ }
+
+ void update_matrix(const coordinate_type& from_coord,
+ const coordinate_type& to_coord,
+ VoxelPool* vp)
+ {
+ const matrix_type::size_type from_idx(coordinate2index(from_coord)),
+ to_idx(coordinate2index(to_coord));
+ if (from_idx == to_idx)
+ {
+ cell_type& cell(matrix_[from_idx]);
+ cell_type::iterator i(find_from_cell(from_coord, cell));
+ if (i == cell.end())
+ {
+ throw NotFound("2");
+ }
+ (*i).first = vp;
+ (*i).second = to_coord;
+ }
+ else
+ {
+ cell_type& cell(matrix_[from_idx]);
+ cell_type::iterator i(find_from_cell(from_coord, cell));
+ if (i == cell.end())
+ {
+ throw NotFound("3");
+ }
+ cell.erase(i);
+ matrix_[to_idx].push_back(std::make_pair(vp, to_coord));
+ }
+ }
+
+ void dump_matrix()
+ {
+ std::cout << "=====================" << std::endl;
+ for (matrix_type::size_type i(0); i != matrix_.size(); ++i)
+ {
+ cell_type& c(matrix_[i]);
+ if (c.size() == 0)
+ {
+ continue;
+ }
+
+ std::cout << i << " : ";
+ for (cell_type::const_iterator j(c.begin()); j != c.end(); ++j)
+ {
+ std::cout << (*j).second << " ";
+ }
+ std::cout << std::endl;
+ }
+ std::cout << "=====================" << std::endl;
+ }
+
+ /**
+ */
+
+ virtual std::vector<Species> list_species() const
+ {
+ std::vector<Species> keys;
+ utils::retrieve_keys(voxel_pools_, keys);
+ utils::retrieve_keys(molecule_pools_, keys);
+ return keys;
+ }
+
+ Integer count_voxels(
+ const boost::shared_ptr<VoxelPool>& vp) const
+ {
+ Integer count(0);
+ utils::pair_first_element_unary_predicator<
+ VoxelPool*, coordinate_type> pred(vp.get());
+
+ for (matrix_type::const_iterator i(matrix_.begin());
+ i != matrix_.end(); ++i)
+ {
+ count += static_cast<Integer>(
+ std::count_if((*i).begin(), (*i).end(), pred));
+ }
+ return count;
+ }
+
+ virtual Integer num_voxels_exact(const Species& sp) const
+ {
+ // {
+ // voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ // if (itr != voxel_pools_.end())
+ // {
+ // const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ // return count_voxels(vp);
+ // }
+ // }
+
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ return vp->size(); // upcast
+ }
+ }
+
+ return 0;
+ }
+
+ virtual Integer num_voxels(const Species& sp) const
+ {
+ Integer count(0);
+ SpeciesExpressionMatcher sexp(sp);
+
+ // for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ // itr != voxel_pools_.end(); ++itr)
+ // {
+ // if (sexp.match((*itr).first))
+ // {
+ // const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ // count += count_voxels(vp);
+ // }
+ // }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ if (sexp.match((*itr).first))
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size();
+ }
+ }
+ return count;
+ }
+
+ virtual Integer num_voxels() const
+ {
+ Integer count(0);
+
+ // for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ // itr != voxel_pools_.end(); ++itr)
+ // {
+ // const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ // count += count_voxels(vp);
+ // }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size();
+ }
+ return count;
+ }
+
+ virtual bool has_voxel(const ParticleID& pid) const
+ {
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ if (vp->find(pid) != vp->end())
+ {
+ return true;
+ }
+ }
+ return false;
+ }
+
+ virtual std::vector<std::pair<ParticleID, Voxel> > list_voxels() const
+ {
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ const Species& sp(vp->species());
+
+ for (MoleculePool::const_iterator i(vp->begin());
+ i != vp->end(); ++i)
+ {
+ retval.push_back(std::make_pair(
+ (*i).pid,
+ Voxel(sp, (*i).coordinate, vp->radius(), vp->D(), loc)));
+ }
+ }
+
+ // for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ // itr != voxel_pools_.end(); ++itr)
+ // {
+ // const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+
+ // const std::string loc((vp->location()->is_vacant())
+ // ? "" : vp->location()->species().serial());
+ // const Species& sp(vp->species());
+
+ // for (voxel_container::const_iterator i(voxels_.begin());
+ // i != voxels_.end(); ++i)
+ // {
+ // if (*i != vp.get())
+ // {
+ // continue;
+ // }
+
+ // const coordinate_type
+ // coord(std::distance(voxels_.begin(), i));
+ // retval.push_back(std::make_pair(
+ // ParticleID(),
+ // Voxel(sp, coord, vp->radius(), vp->D(), loc)));
+ // }
+ // }
+ return retval;
+ }
+
+ virtual std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels(const Species& sp) const
+ {
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+ SpeciesExpressionMatcher sexp(sp);
+
+ // for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ // itr != voxel_pools_.end(); ++itr)
+ // {
+ // if (!sexp.match((*itr).first))
+ // {
+ // continue;
+ // }
+
+ // const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ // const std::string loc((vp->location()->is_vacant())
+ // ? "" : vp->location()->species().serial());
+ // for (voxel_container::const_iterator i(voxels_.begin());
+ // i != voxels_.end(); ++i)
+ // {
+ // if (*i != vp.get())
+ // {
+ // continue;
+ // }
+
+ // const coordinate_type
+ // coord(std::distance(voxels_.begin(), i));
+ // retval.push_back(std::make_pair(
+ // ParticleID(),
+ // Voxel(sp, coord, vp->radius(), vp->D(), loc)));
+ // }
+ // }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ if (!sexp.match((*itr).first))
+ {
+ continue;
+ }
+
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ for (MoleculePool::const_iterator i(vp->begin());
+ i != vp->end(); ++i)
+ {
+ retval.push_back(std::make_pair(
+ (*i).pid,
+ Voxel(sp, (*i).coordinate, vp->radius(), vp->D(), loc)));
+ }
+ }
+
+ return retval;
+ }
+
+ virtual std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels_exact(const Species& sp) const
+ {
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+
+ // {
+ // voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ // if (itr != voxel_pools_.end())
+ // {
+ // const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ // const std::string loc((vp->location()->is_vacant())
+ // ? "" : vp->location()->species().serial());
+ // for (voxel_container::const_iterator i(voxels_.begin());
+ // i != voxels_.end(); ++i)
+ // {
+ // if (*i != vp.get())
+ // {
+ // continue;
+ // }
+
+ // const coordinate_type
+ // coord(std::distance(voxels_.begin(), i));
+ // retval.push_back(std::make_pair(
+ // ParticleID(),
+ // Voxel(sp, coord, vp->radius(), vp->D(), loc)));
+ // }
+ // return retval;
+ // }
+ // }
+
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ for (MoleculePool::const_iterator i(vp->begin());
+ i != vp->end(); ++i)
+ {
+ retval.push_back(std::make_pair(
+ (*i).pid,
+ Voxel(sp, (*i).coordinate, vp->radius(), vp->D(), loc)));
+ }
+ return retval;
+ }
+ }
+ return retval; // an empty vector
+ }
+
+ // /**
+ // * Change the Species at v.coordinate() to v.species.
+ // * The ParticleID must be kept after this update.
+ // */
+ // virtual void update_voxel(const Voxel& v)
+ // {
+ // const coordinate_type coord(v.coordinate());
+ // // VoxelPool* src_vp(get_voxel_pool(coord));
+ // VoxelPool* src_vp(find_voxel_pool(coord));
+ // VoxelPool* new_vp(get_voxel_pool(v));
+
+ // if (src_vp->with_voxels() != new_vp->with_voxels())
+ // {
+ // throw NotSupported("ParticleID is needed/lost.");
+ // }
+
+ // new_vp->add_voxel(src_vp->pop(coord));
+ // update_matrix(coord, new_vp);
+ // }
+
+ virtual bool update_voxel(const ParticleID& pid, const Voxel& v);
+
+ virtual std::pair<ParticleID, Voxel> get_voxel(const ParticleID& pid) const
+ {
+ const std::pair<const VoxelPool*, coordinate_type>
+ target(__get_coordinate(pid));
+ if (target.second == -1)
+ {
+ throw NotFound("voxel not found.");
+ }
+
+ const VoxelPool* vp(target.first);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ return std::make_pair(
+ pid, Voxel(vp->species(), target.second, vp->radius(), vp->D(), loc));
+ }
+
+ virtual std::pair<ParticleID, Voxel> get_voxel_at(const coordinate_type& coord) const
+ {
+ const VoxelPool* vp(get_voxel_pool_at(coord));
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ return std::make_pair(
+ vp->get_particle_id(coord),
+ Voxel(vp->species(), coord, vp->radius(), vp->D(), loc));
+ }
+
+ virtual bool remove_voxel(const ParticleID& pid)
+ {
+ std::pair<VoxelPool*, coordinate_type>
+ target(__get_coordinate(pid));
+ if (target.second != -1)
+ {
+ VoxelPool* vp(target.first);
+ const coordinate_type coord(target.second);
+ if (!vp->remove_voxel_if_exists(coord))
+ {
+ return false;
+ }
+
+ vp->location()->add_voxel(coordinate_id_pair_type(ParticleID(), coord));
+ update_matrix(coord, vp->location());
+ return true;
+ }
+ return false;
+ }
+
+ virtual bool remove_voxel(const coordinate_type& coord)
+ {
+ VoxelPool* vp(get_voxel_pool_at(coord));
+ if (vp->is_vacant())
+ {
+ return false;
+ }
+
+ if (vp->remove_voxel_if_exists(coord))
+ {
+ // ???
+ update_matrix(coord, vacant_);
+ return true;
+ }
+ return true;
+ }
+
+ virtual bool move(
+ const coordinate_type& src, const coordinate_type& dest,
+ const std::size_t candidate=0)
+ {
+ coordinate_type tmp_dest(dest);
+ if (src == tmp_dest)
+ {
+ return false;
+ }
+
+ VoxelPool* src_vp(get_voxel_pool_at(src));
+ if (src_vp->is_vacant())
+ {
+ return true;
+ }
+
+ VoxelPool* dest_vp(get_voxel_pool_at(tmp_dest));
+ if (dest_vp == border_)
+ {
+ return false;
+ }
+ else if (dest_vp == periodic_)
+ {
+ tmp_dest = periodic_transpose(tmp_dest);
+ dest_vp = get_voxel_pool_at(tmp_dest);
+ }
+
+ if (dest_vp != src_vp->location())
+ {
+ return false;
+ }
+
+ src_vp->replace_voxel(src, tmp_dest);
+ dest_vp->replace_voxel(tmp_dest, src);
+ if (!dest_vp->is_vacant())
+ {
+ update_matrix(src, dest_vp);
+ update_matrix(tmp_dest, src_vp);
+ }
+ else
+ {
+ update_matrix(src, tmp_dest, src_vp);
+ }
+ return true;
+ }
+
+ virtual const Particle particle_at(const coordinate_type& coord) const
+ {
+ const VoxelPool* vp(get_voxel_pool_at(coord));
+ return Particle(
+ vp->species(), coordinate2position(coord), vp->radius(), vp->D());
+ }
+
+ virtual bool has_molecule_pool(const Species& sp) const
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ return (itr != molecule_pools_.end());
+ }
+
+ virtual VoxelPool* find_voxel_pool(const Species& sp)
+ {
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ return find_molecule_pool(sp); // upcast
+ }
+
+ virtual const VoxelPool* find_voxel_pool(const Species& sp) const
+ {
+ voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ return find_molecule_pool(sp); // upcast
+ }
+
+ virtual MoleculePool* find_molecule_pool(const Species& sp)
+ {
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ throw NotFound("MoleculePool not found.");
+ }
+
+ virtual const MoleculePool* find_molecule_pool(const Species& sp) const
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ throw NotFound("MoleculePool not found.");
+ }
+
+ VoxelPool* get_voxel_pool_at(const coordinate_type& coord) const;
+
+ virtual bool on_structure(const Voxel& v)
+ {
+ return (get_voxel_pool_at(v.coordinate())
+ != get_voxel_pool(v)->location()); //XXX: == ???
+ }
+
+ coordinate_type get_neighbor_boundary(
+ const coordinate_type& coord, const Integer& nrand) const
+ {
+ coordinate_type const dest = get_neighbor(coord, nrand);
+ return (!is_periodic_ || is_inside(dest) ? dest : periodic_transpose(dest));
+ }
+
+ virtual void add_structure(const Species& sp,
+ const boost::shared_ptr<const Shape>& s, const std::string loc);
+ virtual const boost::shared_ptr<const Shape>& get_structure(const Species& sp) const;
+ virtual const Shape::dimension_kind get_structure_dimension(const Species& sp) const;
+
+ virtual std::pair<coordinate_type, bool> move_to_neighbor(
+ VoxelPool* const& from_vp, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand);
+
+ virtual Integer num_molecules(const Species& sp) const;
+
+ /**
+ */
+
+ virtual Real get_value(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules(sp));
+ }
+
+ virtual Real get_value_exact(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules_exact(sp));
+ }
+
+ bool has_species(const Species& sp) const
+ {
+ return (voxel_pools_.find(sp) != voxel_pools_.end()
+ || molecule_pools_.find(sp) != molecule_pools_.end());
+ }
+
+#ifdef WITH_HDF5
+ /*
+ * HDF5 Save
+ */
+ void save_hdf5(H5::Group* root) const
+ {
+ // save_lattice_space(*this, root, "LatticeSpaceCellListImpl");
+ throw NotSupported("LatticeSpaceCellListImpl::save_hdf5 is not supported yet.");
+ }
+
+ void load_hdf5(const H5::Group& root)
+ {
+ // load_lattice_space(root, this);
+ // load_lattice_space(root, this, "LatticeSpaceCellListImpl");
+ throw NotSupported("LatticeSpaceCellListImpl::load_hdf5 is not supported yet.");
+ }
+#endif
+
+protected:
+
+ VoxelPool* get_voxel_pool(const Voxel& v);
+
+ std::pair<VoxelPool*, coordinate_type>
+ __get_coordinate(const ParticleID& pid);
+ std::pair<const VoxelPool*, coordinate_type>
+ __get_coordinate(const ParticleID& pid) const;
+
+ bool make_molecular_type(
+ const Species& sp, Real radius, Real D, const std::string loc);
+ bool make_structure_type(
+ const Species& sp, Shape::dimension_kind dimension, const std::string loc);
+
+protected:
+
+ bool is_periodic_;
+
+ voxel_pool_map_type voxel_pools_;
+ molecule_pool_map_type molecule_pools_;
+
+ VoxelPool* vacant_;
+ VoxelPool* border_;
+ VoxelPool* periodic_;
+
+ Integer3 matrix_sizes_, cell_sizes_;
+ matrix_type matrix_;
+ structure_container_type structures_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_LATTICE_SPACE_CELL_LIST_IMPL_HPP */
diff --git a/ecell4/core/LatticeSpaceHDF5Writer.hpp b/ecell4/core/LatticeSpaceHDF5Writer.hpp
new file mode 100644
index 0000000..8d3de00
--- /dev/null
+++ b/ecell4/core/LatticeSpaceHDF5Writer.hpp
@@ -0,0 +1,320 @@
+#ifndef __ECELL4_LATTICE_SPACE_HDF5_WRITER_HPP
+#define __ECELL4_LATTICE_SPACE_HDF5_WRITER_HPP
+
+#include <cstring>
+#include <iostream>
+#include <sstream>
+#include <map>
+#include <boost/scoped_ptr.hpp>
+#include <boost/scoped_array.hpp>
+#include <boost/lexical_cast.hpp>
+
+#include <hdf5.h>
+#include <H5Cpp.h>
+
+#include "types.hpp"
+#include "Species.hpp"
+#include "Voxel.hpp"
+#include "VoxelPool.hpp"
+#include "MolecularType.hpp"
+#include "StructureType.hpp"
+#include "VacantType.hpp"
+
+
+namespace ecell4
+{
+
+struct LatticeSpaceHDF5Traits
+{
+ struct h5_species_struct {
+ double radius;
+ double D;
+ // H5std_string location;
+ char location[32];
+ uint32_t is_structure;
+ uint32_t dimension;
+ };
+
+ struct h5_voxel_struct {
+ uint32_t lot;
+ uint32_t serial;
+ uint64_t coordinate;
+ };
+
+ static H5::CompType get_voxel_comp()
+ {
+ H5::CompType voxel_comp_type(sizeof(h5_voxel_struct));
+#define INSERT_MEMBER(member, type) \
+ H5Tinsert(voxel_comp_type.getId(), #member,\
+ HOFFSET(h5_voxel_struct, member), type.getId())
+ INSERT_MEMBER(lot, H5::PredType::NATIVE_INT);
+ INSERT_MEMBER(serial, H5::PredType::NATIVE_INT);
+ INSERT_MEMBER(coordinate, H5::PredType::STD_I64LE);
+#undef INSERT_MEMBER
+ return voxel_comp_type;
+ }
+
+ static void save_voxel_pool(const VoxelPool* mtb,
+ std::vector<std::pair<ParticleID, Voxel> > voxels, H5::Group* group)
+ {
+ const Species species(mtb->species());
+ boost::scoped_ptr<H5::Group> mtgroup(
+ new H5::Group(group->createGroup(species.serial().c_str())));
+
+ h5_species_struct property;
+ property.radius = mtb->radius();
+ property.D = mtb->D();
+ const VoxelPool* loc(mtb->location());
+ // if (loc->is_vacant())
+ // property.location = H5std_string("");
+ // else
+ // property.location = H5std_string(loc->species().serial().c_str());
+ if (loc->is_vacant())
+ std::strcpy(property.location, "");
+ else
+ std::strcpy(property.location, loc->species().serial().c_str());
+ property.is_structure = mtb->is_structure() ? 1 : 0;
+ property.dimension = mtb->get_dimension();
+
+ mtgroup->createAttribute("radius", H5::PredType::IEEE_F64LE, H5::DataSpace(H5S_SCALAR)
+ ).write(H5::PredType::IEEE_F64LE, &property.radius);
+ mtgroup->createAttribute("D", H5::PredType::IEEE_F64LE, H5::DataSpace(H5S_SCALAR)
+ ).write(H5::PredType::IEEE_F64LE, &property.D);
+ mtgroup->createAttribute("location", H5::StrType(H5::PredType::C_S1, 32), H5::DataSpace(H5S_SCALAR)
+ ).write(H5::StrType(H5::PredType::C_S1, 32), &property.location);
+ // mtgroup->createAttribute("location", H5::StrType(0, H5T_VARIABLE), H5::DataSpace(H5S_SCALAR)
+ // ).write(H5::StrType(0, H5T_VARIABLE), &property.location);
+ mtgroup->createAttribute("is_structure", H5::PredType::STD_I32LE, H5::DataSpace(H5S_SCALAR)
+ ).write(H5::PredType::STD_I32LE, &property.is_structure);
+ mtgroup->createAttribute("dimension", H5::PredType::STD_I32LE, H5::DataSpace(H5S_SCALAR)
+ ).write(H5::PredType::STD_I32LE, &property.dimension);
+
+ // Save voxels
+ const Integer num_voxels(voxels.size());
+ std::size_t vidx(0);
+ boost::scoped_array<h5_voxel_struct> h5_voxel_array(new h5_voxel_struct[num_voxels]);
+ for (std::vector<std::pair<ParticleID, Voxel> >::const_iterator itr(voxels.begin());
+ itr != voxels.end(); ++itr)
+ {
+ h5_voxel_array[vidx].lot = (*itr).first.lot();
+ h5_voxel_array[vidx].serial = (*itr).first.serial();
+ h5_voxel_array[vidx].coordinate = (*itr).second.coordinate();
+ ++vidx;
+ }
+
+ H5::CompType voxel_comp_type(get_voxel_comp());
+ hsize_t dims[] = {(hsize_t) num_voxels};
+ H5::DataSpace dspace(/* RANK= */1, dims);
+ boost::scoped_ptr<H5::DataSet> dset(new H5::DataSet(
+ mtgroup->createDataSet("voxels", voxel_comp_type, dspace)));
+ dset->write(h5_voxel_array.get(), dset->getDataType());
+ }
+
+ template<typename Tspace_>
+ static void save_voxel_pool_recursively(const Species& location,
+ std::multimap<Species, const VoxelPool*>& location_map,
+ Tspace_& space, H5::Group* root)
+ {
+ std::multimap<Species, const VoxelPool*>::iterator itr;
+ while ((itr = location_map.find(location)) != location_map.end())
+ {
+ const VoxelPool* mtb((*itr).second);
+ const Species species(mtb->species());
+ save_voxel_pool(mtb, space.list_voxels_exact(species), root);
+ save_voxel_pool_recursively(species, location_map, space, root);
+ location_map.erase(itr);
+ }
+ }
+
+ static void sort_by_location(std::multimap<std::string, Species> location_map,
+ std::vector<Species>& species, const std::string location="")
+ {
+ std::multimap<std::string, Species>::iterator itr;
+ while ((itr = location_map.find(location)) != location_map.end())
+ {
+ const Species sp((*itr).second);
+ species.push_back(sp);
+ sort_by_location(location_map, species, sp.serial());
+ location_map.erase(itr);
+ }
+ }
+
+};
+
+template<typename Tspace_>
+void save_lattice_space(const Tspace_& space, H5::Group* root, const std::string& impl = "")
+{
+ typedef LatticeSpaceHDF5Traits traits_type;
+
+ boost::scoped_ptr<H5::Group> spgroup(new H5::Group(root->createGroup("species")));
+
+ const std::vector<Species> species(space.list_species());
+ std::multimap<Species, const VoxelPool*> location_map;
+ for (std::vector<Species>::const_iterator itr(species.begin());
+ itr != species.end(); ++itr)
+ {
+ const VoxelPool *mtb(space.find_voxel_pool(*itr));
+ Species location(mtb->location()->species());
+ location_map.insert(std::make_pair(location, mtb));
+ }
+ traits_type::save_voxel_pool_recursively(VacantType::getInstance().species(),
+ location_map, space, spgroup.get());
+
+ const hsize_t dims[] = {3};
+ const H5::ArrayType lengths_type(H5::PredType::NATIVE_DOUBLE, 1, dims);
+ const Real3 lengths(space.edge_lengths());
+
+ const uint32_t space_type(static_cast<uint32_t>(Space::LATTICE));
+ const double t(space.t());
+ const double voxel_radius(space.voxel_radius());
+ const uint32_t is_periodic(space.is_periodic()? 1 : 0);
+ double edge_lengths[] = {lengths[0], lengths[1], lengths[2]};
+
+ char implementation[32];
+ std::strcpy(implementation, impl.c_str());
+
+#define CREATE_ATTRIBUTE(attribute, type) \
+ root->createAttribute(#attribute, type,\
+ H5::DataSpace(H5S_SCALAR)).write(type, &attribute)
+ CREATE_ATTRIBUTE(space_type, H5::PredType::STD_I32LE);
+ CREATE_ATTRIBUTE(t, H5::PredType::IEEE_F64LE);
+ CREATE_ATTRIBUTE(voxel_radius, H5::PredType::IEEE_F64LE);
+ CREATE_ATTRIBUTE(is_periodic, H5::PredType::STD_I32LE);
+ CREATE_ATTRIBUTE(edge_lengths, lengths_type);
+ // CREATE_ATTRIBUTE(impl, H5::StrType(0, H5T_VARIABLE));
+ CREATE_ATTRIBUTE(implementation, H5::StrType(H5::PredType::C_S1, 32));
+#undef CREATE_ATTRIBUTE
+}
+
+template<typename Tspace_>
+void load_lattice_space(const H5::Group& root, Tspace_* space, const std::string& implementation = "")
+{
+ typedef LatticeSpaceHDF5Traits traits_type;
+
+ uint32_t space_type; // not use
+ double t;
+ double voxel_radius;
+ Real3 edge_lengths;
+ const hsize_t dims[] = {3};
+ uint32_t is_periodic;
+ char impl_C[32];
+ // std::string impl = "";
+
+#define OPEN_ATTRIBUTE(attribute, type) \
+ root.openAttribute(#attribute).read(type, &attribute)
+ OPEN_ATTRIBUTE(space_type, H5::PredType::STD_I32LE);
+ OPEN_ATTRIBUTE(t, H5::PredType::IEEE_F64LE);
+ OPEN_ATTRIBUTE(voxel_radius, H5::PredType::IEEE_F64LE);
+ OPEN_ATTRIBUTE(edge_lengths, H5::ArrayType(H5::PredType::NATIVE_DOUBLE, 1, dims));
+ OPEN_ATTRIBUTE(is_periodic, H5::PredType::STD_I32LE);
+#undef OPEN_ATTRIBUTE
+
+ // if (root.attrExists("implementation"))
+ // root.openAttribute("implementation").read(
+ // H5::StrType(0, H5T_VARIABLE), impl); //XXX: '&' is not needed for HDF5std_string
+ if (root.attrExists("implementation"))
+ root.openAttribute("implementation").read(
+ H5::StrType(H5::PredType::C_S1, 32), impl_C);
+ const std::string impl(impl_C);
+
+ if (implementation != "" && implementation != impl)
+ {
+ std::ostringstream oss;
+ oss << "Implementation mismatch between LatticeSpaces given and saved in the HDF5 ['"
+ << implementation << "' != '" << impl << "']." << std::endl;
+ throw NotSupported(oss.str());
+ }
+
+ space->set_t(t);
+ space->reset(edge_lengths, voxel_radius, (is_periodic != 0));
+
+ std::map<Species, traits_type::h5_species_struct> struct_map;
+ std::map<Species, std::vector<std::pair<ParticleID, Integer> > > voxels_map;
+ std::multimap<std::string, Species> location_map;
+
+ std::map<Species, std::pair<traits_type::h5_species_struct,
+ std::vector<std::pair<ParticleID, Integer> > > > tmp_map;
+
+ H5::Group spgroup(root.openGroup("species"));
+ char name_C[32 + 1];
+ for (hsize_t idx(0); idx < spgroup.getNumObjs(); ++idx)
+ {
+ // const H5std_string name = spgroup.getObjnameByIdx(idx);
+ // H5::Group group(spgroup.openGroup(name.c_str()));
+
+ memset(name_C, 0, 32 + 1); // clear buffer
+ H5Lget_name_by_idx(spgroup.getLocId(), ".", H5_INDEX_NAME, H5_ITER_INC, idx, name_C, 32, H5P_DEFAULT);
+ H5::Group group(spgroup.openGroup(name_C));
+ const std::string name(name_C);
+ Species species(name);
+
+ // const H5std_string serial = spgroup.getObjnameByIdx(idx);
+ // H5::Group group(spgroup.openGroup(serial.c_str()));
+ // Species species(std::string(serial.c_str()));
+
+ traits_type::h5_species_struct property;
+ // group.openAttribute("property").read(
+ // traits_type::get_property_comp(), &property);
+ // group.openDataSet("property").read(
+ // &property, traits_type::get_property_comp());
+ // H5::Attribute attr = group.openAttribute("property");
+ // H5::DataType dtype = attr.getDataType();
+ // attr.read(dtype, &property);
+
+ group.openAttribute("radius").read(H5::PredType::IEEE_F64LE, &property.radius);
+ group.openAttribute("D").read(H5::PredType::IEEE_F64LE, &property.D);
+ // group.openAttribute("location").read(H5::StrType(0, H5T_VARIABLE), property.location); //XXX: NEVER use "&" for H5std_string when reading.
+ group.openAttribute("location").read(H5::StrType(H5::PredType::C_S1, 32), property.location);
+ group.openAttribute("is_structure").read(H5::PredType::STD_I32LE, &property.is_structure);
+ group.openAttribute("dimension").read(H5::PredType::STD_I32LE, &property.dimension);
+
+ // std::cout << "load_property(" << name << "," << property.radius << "," << property.D << "," << property.location << ");" << std::endl;
+
+ struct_map.insert(std::make_pair(species, property));
+ location_map.insert(std::make_pair(std::string(property.location), species));
+ // location_map.insert(std::make_pair(property.location, species));
+
+ H5::DataSet voxel_dset(group.openDataSet("voxels"));
+ const unsigned int num_voxels(
+ voxel_dset.getSpace().getSimpleExtentNpoints());
+ boost::scoped_array<traits_type::h5_voxel_struct> h5_voxel_array(
+ new traits_type::h5_voxel_struct[num_voxels]);
+ voxel_dset.read(
+ h5_voxel_array.get(), traits_type::get_voxel_comp());
+ voxel_dset.close();
+ group.close();
+
+ std::vector<std::pair<ParticleID, Integer> > voxels;
+ for (unsigned int idx(0); idx < num_voxels; ++idx)
+ {
+ voxels.push_back(std::make_pair(
+ ParticleID(std::make_pair(h5_voxel_array[idx].lot, h5_voxel_array[idx].serial)),
+ h5_voxel_array[idx].coordinate));
+ }
+ voxels_map.insert(std::make_pair(species, voxels));
+ }
+ spgroup.close();
+
+ std::vector<Species> sp_list;
+ traits_type::sort_by_location(location_map, sp_list);
+ for (std::vector<Species>::iterator itr(sp_list.begin());
+ itr != sp_list.end(); ++itr)
+ {
+ Species species(*itr);
+ traits_type::h5_species_struct property((*struct_map.find(species)).second);
+ std::vector<std::pair<ParticleID, Integer> > voxels((*voxels_map.find(species)).second);
+ // if (property.is_structure == 0)
+ // space->make_molecular_type(species, property.radius, property.D, property.location);
+ // else
+ // space->make_structure_type(species, static_cast<Shape::dimension_kind>(property.dimension), property.location);
+ if (property.is_structure == 0)
+ space->make_molecular_type(species, property.radius, property.D, std::string(property.location));
+ else
+ space->make_structure_type(species, static_cast<Shape::dimension_kind>(property.dimension), std::string(property.location));
+ space->add_voxels(species, voxels);
+ }
+}
+
+} // ecell4
+
+#endif /* __ECELL4_LATTICE_SPACE_HDF5_WRITER_HPP */
diff --git a/ecell4/core/LatticeSpaceVectorImpl.cpp b/ecell4/core/LatticeSpaceVectorImpl.cpp
new file mode 100644
index 0000000..00ae99b
--- /dev/null
+++ b/ecell4/core/LatticeSpaceVectorImpl.cpp
@@ -0,0 +1,1088 @@
+#include "Context.hpp"
+#include "MolecularType.hpp"
+#include "VacantType.hpp"
+#include "StructureType.hpp"
+#include "InterfaceType.hpp"
+#include "LatticeSpaceVectorImpl.hpp"
+
+namespace ecell4 {
+
+LatticeSpaceVectorImpl::LatticeSpaceVectorImpl(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const bool is_periodic) :
+ base_type(edge_lengths, voxel_radius, is_periodic), is_periodic_(is_periodic)
+{
+ vacant_ = &(VacantType::getInstance());
+ std::stringstream ss;
+ ss << voxel_radius_;
+ border_ = new MolecularType(Species("Border", ss.str(), "0"));
+ periodic_ = new MolecularType(Species("Periodic", ss.str(), "0"));
+
+ initialize_voxels(is_periodic_);
+}
+
+LatticeSpaceVectorImpl::~LatticeSpaceVectorImpl()
+{
+ delete border_;
+ delete periodic_;
+}
+
+void LatticeSpaceVectorImpl::initialize_voxels(const bool is_periodic)
+{
+ const coordinate_type voxel_size(
+ col_size_ * row_size_ * layer_size_);
+ // std::cout << "voxel_size = " << voxel_size << std::endl;
+
+ voxel_pools_.clear();
+ molecule_pools_.clear();
+ voxels_.clear();
+ voxels_.reserve(voxel_size);
+ for (coordinate_type coord(0); coord < voxel_size; ++coord)
+ {
+ if (!is_inside(coord))
+ {
+ if (is_periodic)
+ {
+ voxels_.push_back(periodic_);
+ }
+ else
+ {
+ voxels_.push_back(border_);
+ }
+ }
+ else
+ {
+ voxels_.push_back(vacant_);
+ }
+ }
+}
+
+Integer LatticeSpaceVectorImpl::num_species() const
+{
+ return voxel_pools_.size() + molecule_pools_.size();
+}
+
+Integer LatticeSpaceVectorImpl::num_molecules(const Species& sp) const
+{
+ Integer count(0);
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ const Integer cnt(sexp.count((*itr).first));
+ if (cnt > 0)
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ count += count_voxels(vp) * cnt;
+ }
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const Integer cnt(sexp.count((*itr).first));
+ if (cnt > 0)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size() * cnt;
+ }
+ }
+ return count;
+}
+
+bool LatticeSpaceVectorImpl::has_voxel(const ParticleID& pid) const
+{
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ if (vp->find(pid) != vp->end())
+ {
+ return true;
+ }
+ }
+ return false;
+}
+
+std::pair<ParticleID, Voxel>
+LatticeSpaceVectorImpl::get_voxel(const ParticleID& pid) const
+{
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ MoleculePool::container_type::const_iterator j(vp->find(pid));
+ if (j != vp->end())
+ {
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ return std::make_pair(pid,
+ Voxel((*itr).first, (*j).coordinate, vp->radius(), vp->D(), loc));
+ }
+ }
+ throw NotFound("voxel not found.");
+}
+
+std::pair<ParticleID, Voxel>
+LatticeSpaceVectorImpl::get_voxel_at(const coordinate_type& coord) const
+{
+ const VoxelPool* vp(voxels_[coord]);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ return std::make_pair(
+ vp->get_particle_id(coord),
+ Voxel(vp->species(), coord, vp->radius(), vp->D(), loc));
+}
+
+bool LatticeSpaceVectorImpl::update_structure(const Particle& p)
+{
+ //XXX: Particle does not have a location.
+ Voxel v(p.species(), position2coordinate(p.position()), p.radius(), p.D());
+ return update_voxel(ParticleID(), v);
+}
+
+/*
+ * original methods
+ */
+
+std::vector<Species> LatticeSpaceVectorImpl::list_species() const
+{
+ std::vector<Species> keys;
+ utils::retrieve_keys(voxel_pools_, keys);
+ utils::retrieve_keys(molecule_pools_, keys);
+ return keys;
+}
+
+const Species& LatticeSpaceVectorImpl::find_species(std::string name) const
+{
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ if ((*itr).first.serial() == name)
+ {
+ return (*itr).first;
+ }
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ if ((*itr).first.serial() == name)
+ {
+ return (*itr).first;
+ }
+ }
+ throw NotFound(name);
+}
+
+std::vector<LatticeSpaceVectorImpl::coordinate_type>
+LatticeSpaceVectorImpl::list_coords_exact(const Species& sp) const
+{
+ std::vector<coordinate_type> retval;
+
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr == molecule_pools_.end())
+ {
+ return retval;
+ }
+
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+
+ for (MoleculePool::const_iterator itr(vp->begin()); itr != vp->end(); ++itr)
+ {
+ retval.push_back((*itr).coordinate);
+ }
+ return retval;
+}
+
+std::vector<LatticeSpaceVectorImpl::coordinate_type>
+LatticeSpaceVectorImpl::list_coords(const Species& sp) const
+{
+ std::vector<coordinate_type> retval;
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ if (!spmatch(sp, (*itr).first))
+ {
+ continue;
+ }
+
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+
+ for (MoleculePool::const_iterator vitr(vp->begin());
+ vitr != vp->end(); ++vitr)
+ {
+ retval.push_back((*vitr).coordinate);
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+LatticeSpaceVectorImpl::list_voxels() const
+{
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ const Species& sp(vp->species());
+
+ for (MoleculePool::const_iterator i(vp->begin());
+ i != vp->end(); ++i)
+ {
+ retval.push_back(std::make_pair(
+ (*i).pid,
+ Voxel(sp, (*i).coordinate, vp->radius(), vp->D(), loc)));
+ }
+ }
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ const Species& sp(vp->species());
+
+ for (voxel_container::const_iterator i(voxels_.begin());
+ i != voxels_.end(); ++i)
+ {
+ if (*i != vp.get())
+ {
+ continue;
+ }
+
+ const coordinate_type
+ coord(std::distance(voxels_.begin(), i));
+ retval.push_back(std::make_pair(
+ ParticleID(),
+ Voxel(sp, coord, vp->radius(), vp->D(), loc)));
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+LatticeSpaceVectorImpl::list_voxels_exact(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+
+ {
+ voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ for (voxel_container::const_iterator i(voxels_.begin());
+ i != voxels_.end(); ++i)
+ {
+ if (*i != vp.get())
+ {
+ continue;
+ }
+
+ const coordinate_type
+ coord(std::distance(voxels_.begin(), i));
+ retval.push_back(std::make_pair(
+ ParticleID(),
+ Voxel(sp, coord, vp->radius(), vp->D(), loc)));
+ }
+ return retval;
+ }
+ }
+
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ for (MoleculePool::const_iterator i(vp->begin());
+ i != vp->end(); ++i)
+ {
+ retval.push_back(std::make_pair(
+ (*i).pid,
+ Voxel(sp, (*i).coordinate, vp->radius(), vp->D(), loc)));
+ }
+ return retval;
+ }
+ }
+ return retval; // an empty vector
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+LatticeSpaceVectorImpl::list_voxels(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ if (!sexp.match((*itr).first))
+ {
+ continue;
+ }
+
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ for (voxel_container::const_iterator i(voxels_.begin());
+ i != voxels_.end(); ++i)
+ {
+ if (*i != vp.get())
+ {
+ continue;
+ }
+
+ const coordinate_type
+ coord(std::distance(voxels_.begin(), i));
+ retval.push_back(std::make_pair(
+ ParticleID(),
+ Voxel(sp, coord, vp->radius(), vp->D(), loc)));
+ }
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ if (!sexp.match((*itr).first))
+ {
+ continue;
+ }
+
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ const std::string loc((vp->location()->is_vacant())
+ ? "" : vp->location()->species().serial());
+ for (MoleculePool::const_iterator i(vp->begin());
+ i != vp->end(); ++i)
+ {
+ retval.push_back(std::make_pair(
+ (*i).pid,
+ Voxel(sp, (*i).coordinate, vp->radius(), vp->D(), loc)));
+ }
+ }
+
+ return retval;
+}
+
+VoxelPool* LatticeSpaceVectorImpl::get_voxel_pool(const Voxel& v)
+{
+ const Species& sp(v.species());
+
+ {
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ }
+
+ {
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ }
+
+ const bool suc = make_molecular_type(sp, v.radius(), v.D(), v.loc());
+ if (!suc)
+ {
+ throw IllegalState("never reach here");
+ }
+
+ molecule_pool_map_type::iterator i = molecule_pools_.find(sp);
+ if (i == molecule_pools_.end())
+ {
+ throw IllegalState("never reach here");
+ }
+ return (*i).second.get(); // upcast
+}
+
+VoxelPool* LatticeSpaceVectorImpl::find_voxel_pool(const Species& sp)
+{
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ return find_molecule_pool(sp); // upcast
+}
+
+const VoxelPool* LatticeSpaceVectorImpl::find_voxel_pool(const Species& sp) const
+{
+ voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ return find_molecule_pool(sp); // upcast
+}
+
+MoleculePool* LatticeSpaceVectorImpl::find_molecule_pool(const Species& sp)
+{
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ throw NotFound("MoleculePool not found.");
+}
+
+const MoleculePool* LatticeSpaceVectorImpl::find_molecule_pool(const Species& sp) const
+{
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ throw NotFound("MoleculePool not found.");
+}
+
+bool LatticeSpaceVectorImpl::on_structure(const Voxel& v)
+{
+ // return find_voxel_pool(v.coordinate()) != get_voxel_pool(v)->location();
+ return voxels_.at(v.coordinate()) != get_voxel_pool(v)->location();
+}
+
+/*
+ * Protected functions
+ */
+
+LatticeSpaceVectorImpl::coordinate_type LatticeSpaceVectorImpl::get_coord(
+ const ParticleID& pid) const
+{
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ for (MoleculePool::const_iterator vitr(vp->begin());
+ vitr != vp->end(); ++vitr)
+ {
+ if ((*vitr).pid == pid)
+ {
+ return (*vitr).coordinate;
+ }
+ }
+ }
+ return -1; //XXX: a bit dirty way
+}
+
+VoxelPool* LatticeSpaceVectorImpl::get_voxel_pool_at(const coordinate_type& coord) const
+{
+ return voxels_.at(coord);
+}
+
+// bool LatticeSpaceVectorImpl::has_species_exact(const Species& sp) const
+// {
+// return spmap_.find(sp) != spmap_.end();
+// }
+
+bool LatticeSpaceVectorImpl::has_species(const Species& sp) const
+{
+ return (voxel_pools_.find(sp) != voxel_pools_.end()
+ || molecule_pools_.find(sp) != molecule_pools_.end());
+}
+
+bool LatticeSpaceVectorImpl::remove_voxel(const ParticleID& pid)
+{
+ for (molecule_pool_map_type::iterator i(molecule_pools_.begin());
+ i != molecule_pools_.end(); ++i)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*i).second);
+ MoleculePool::const_iterator j(vp->find(pid));
+ if (j != vp->end())
+ {
+ const coordinate_type coord((*j).coordinate);
+ if (!vp->remove_voxel_if_exists(coord))
+ {
+ return false;
+ }
+
+ voxel_container::iterator itr(voxels_.begin() + coord);
+ (*itr) = vp->location();
+ vp->location()->add_voxel(
+ coordinate_id_pair_type(ParticleID(), coord));
+ return true;
+ }
+ }
+ return false;
+}
+
+bool LatticeSpaceVectorImpl::remove_voxel(const coordinate_type& coord)
+{
+ voxel_container::iterator itr(voxels_.begin() + coord);
+ VoxelPool* vp(*itr);
+ if (vp->is_vacant())
+ {
+ return false;
+ }
+ if (vp->remove_voxel_if_exists(coord))
+ {
+ (*itr) = vp->location();
+ vp->location()->add_voxel(
+ coordinate_id_pair_type(ParticleID(), coord));
+ return true;
+ }
+ return false;
+}
+
+bool LatticeSpaceVectorImpl::move(
+ const coordinate_type& src, const coordinate_type& dest, const std::size_t candidate)
+{
+ return move_(src, dest, candidate).second;
+}
+
+bool LatticeSpaceVectorImpl::can_move(
+ const coordinate_type& src, const coordinate_type& dest) const
+{
+ if (src == dest)
+ return false;
+
+ const VoxelPool* src_vp(voxels_.at(src));
+ if (src_vp->is_vacant())
+ return false;
+
+ VoxelPool* dest_vp(voxels_.at(dest));
+
+ if (dest_vp == border_)
+ return false;
+
+ if (dest_vp == periodic_)
+ dest_vp = voxels_.at(apply_boundary_(dest));
+
+ return (dest_vp == src_vp->location());
+}
+
+std::pair<LatticeSpaceVectorImpl::coordinate_type, bool>
+ LatticeSpaceVectorImpl::move_to_neighbor(
+ coordinate_type coord, Integer nrand)
+{
+ const coordinate_type neighbor(get_neighbor(coord, nrand));
+ return move_(coord, neighbor);
+}
+
+std::pair<LatticeSpaceVectorImpl::coordinate_type, bool>
+ LatticeSpaceVectorImpl::move_to_neighbor(
+ coordinate_id_pair_type& info, Integer nrand)
+{
+ const coordinate_type neighbor(get_neighbor(info.coordinate, nrand));
+ return move_(info, neighbor);
+}
+
+std::pair<LatticeSpaceVectorImpl::coordinate_type, bool>
+ LatticeSpaceVectorImpl::move_(
+ coordinate_type from, coordinate_type to,
+ const std::size_t candidate)
+{
+ if (from == to)
+ {
+ // std::cerr << " from == to ";
+ return std::pair<coordinate_type, bool>(from, false);
+ }
+
+ VoxelPool* from_vp(voxels_.at(from));
+ if (from_vp->is_vacant())
+ {
+ return std::pair<coordinate_type, bool>(from, true);
+ }
+
+ VoxelPool* to_vp(voxels_.at(to));
+
+ if (to_vp == border_)
+ {
+ // std::cerr << " to_vp is border ";
+ return std::pair<coordinate_type, bool>(from, false);
+ }
+ else if (to_vp == periodic_)
+ {
+ to = apply_boundary_(to);
+ to_vp = voxels_.at(to);
+ }
+
+ if (to_vp != from_vp->location())
+ {
+ // std::cerr << " to_vp is " << to_vp->species().serial() << " ";
+ return std::pair<coordinate_type, bool>(to, false);
+ }
+
+ from_vp->replace_voxel(from, to, candidate);
+ voxel_container::iterator from_itr(voxels_.begin() + from);
+ (*from_itr) = to_vp;
+
+ // to_vp->replace_voxel(to, coordinate_id_pair_type(ParticleID(), from));
+ to_vp->replace_voxel(to, from);
+ voxel_container::iterator to_itr(voxels_.begin() + to);
+ (*to_itr) = from_vp;
+
+ return std::pair<coordinate_type, bool>(to, true);
+}
+
+std::pair<LatticeSpaceVectorImpl::coordinate_type, bool>
+ LatticeSpaceVectorImpl::move_(
+ coordinate_id_pair_type& info, coordinate_type to)
+{
+ const coordinate_type from(info.coordinate);
+ if (from == to)
+ {
+ return std::pair<coordinate_type, bool>(from, false);
+ }
+
+ VoxelPool* from_vp(voxels_.at(from));
+ if (from_vp->is_vacant())
+ {
+ return std::pair<coordinate_type, bool>(from, true);
+ }
+
+ VoxelPool* to_vp(voxels_.at(to));
+
+ if (to_vp == border_)
+ {
+ return std::pair<coordinate_type, bool>(from, false);
+ }
+ else if (to_vp == periodic_)
+ {
+ to = apply_boundary_(to);
+ to_vp = voxels_.at(to);
+ }
+
+ if (to_vp != from_vp->location())
+ {
+ return std::pair<coordinate_type, bool>(to, false);
+ }
+
+ info.coordinate = to;
+ voxel_container::iterator from_itr(voxels_.begin() + from);
+ (*from_itr) = to_vp;
+
+ // to_vp->replace_voxel(to, coordinate_id_pair_type(ParticleID(), from));
+ to_vp->replace_voxel(to, from);
+ voxel_container::iterator to_itr(voxels_.begin() + to);
+ (*to_itr) = from_vp;
+
+ return std::pair<coordinate_type, bool>(to, true);
+}
+
+std::pair<LatticeSpaceVectorImpl::coordinate_type, bool>
+ LatticeSpaceVectorImpl::move_to_neighbor(
+ VoxelPool* const& from_vp, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand)
+{
+ const coordinate_type from(info.coordinate);
+ coordinate_type to(get_neighbor(from, nrand));
+
+ //XXX: assert(from != to);
+ //XXX: assert(from_vp == voxels_[from]);
+ //XXX: assert(from_vp != vacant_);
+
+ VoxelPool* to_vp(voxels_[to]);
+
+ if (to_vp != loc)
+ {
+ if (to_vp == border_)
+ {
+ return std::make_pair(from, false);
+ }
+ else if (to_vp != periodic_)
+ {
+ return std::make_pair(to, false);
+ }
+
+ // to_vp == periodic_
+ to = apply_boundary_(to);
+ to_vp = voxels_[to];
+
+ if (to_vp != loc)
+ {
+ return std::make_pair(to, false);
+ }
+ }
+
+ voxels_[from] = to_vp;
+ voxels_[to] = from_vp;
+ info.coordinate = to; //XXX: updating data
+
+ to_vp->replace_voxel(to, from);
+ // if (to_vp != vacant_) // (!to_vp->is_vacant())
+ // {
+ // to_vp->replace_voxel(
+ // to, coordinate_id_pair_type(ParticleID(), from));
+ // }
+ return std::make_pair(to, true);
+}
+
+const Particle LatticeSpaceVectorImpl::particle_at(
+ const coordinate_type& coord) const
+{
+ const VoxelPool* vp(voxels_.at(coord));
+ return Particle(
+ vp->species(),
+ coordinate2position(coord),
+ vp->radius(), vp->D());
+}
+
+Integer LatticeSpaceVectorImpl::num_voxels_exact(const Species& sp) const
+{
+ {
+ voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ return count_voxels(vp);
+ }
+ }
+
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ return vp->size(); // upcast
+ }
+ }
+
+ return 0;
+}
+
+Integer LatticeSpaceVectorImpl::num_voxels(const Species& sp) const
+{
+ Integer count(0);
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ if (sexp.match((*itr).first))
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ count += count_voxels(vp);
+ }
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ if (sexp.match((*itr).first))
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size();
+ }
+ }
+ return count;
+}
+
+Integer LatticeSpaceVectorImpl::num_voxels() const
+{
+ Integer count(0);
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ count += count_voxels(vp);
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size();
+ }
+ return count;
+}
+
+// /**
+// * Change the Species at v.coordinate() to v.species.
+// * The ParticleID must be kept after this update.
+// */
+// void LatticeSpaceVectorImpl::update_voxel(const Voxel& v)
+// {
+// const coordinate_type coord(v.coordinate());
+// VoxelPool* src_vp(voxels_.at(coord));
+// VoxelPool* new_vp(get_voxel_pool(v)); //XXX: need MoleculeInfo
+//
+// if (src_vp->with_voxels() != new_vp->with_voxels())
+// {
+// throw NotSupported("ParticleID is needed/lost.");
+// }
+//
+// new_vp->add_voxel(src_vp->pop(coord));
+// voxel_container::iterator itr(voxels_.begin() + coord);
+// (*itr) = new_vp;
+// }
+
+/*
+ * Change the Species and coordinate of a Voxel with ParticleID, pid, to
+ * v.species() and v.coordinate() respectively and return false.
+ * If no Voxel with pid is found, create a new Voxel at v.coordiante() and return ture.
+ */
+bool LatticeSpaceVectorImpl::update_voxel(const ParticleID& pid, const Voxel& v)
+{
+ const LatticeSpaceVectorImpl::coordinate_type& to_coord(v.coordinate());
+ if (!is_in_range(to_coord))
+ {
+ throw NotSupported("Out of bounds");
+ }
+
+ VoxelPool* new_vp(get_voxel_pool(v)); //XXX: need MoleculeInfo
+ VoxelPool* dest_vp(get_voxel_pool_at(to_coord));
+
+ if (dest_vp != new_vp->location())
+ {
+ throw NotSupported(
+ "Mismatch in the location. Failed to place '"
+ + new_vp->species().serial() + "' to '"
+ + dest_vp->species().serial() + "'.");
+ }
+
+ const LatticeSpaceVectorImpl::coordinate_type
+ from_coord(pid != ParticleID() ? get_coord(pid) : -1);
+ if (from_coord != -1)
+ {
+ // move
+ VoxelPool* src_vp(voxels_.at(from_coord));
+ src_vp->remove_voxel_if_exists(from_coord);
+
+ //XXX: use location?
+ dest_vp->replace_voxel(to_coord, from_coord);
+ voxel_container::iterator from_itr(voxels_.begin() + from_coord);
+ (*from_itr) = dest_vp;
+
+ new_vp->add_voxel(coordinate_id_pair_type(pid, to_coord));
+ voxel_container::iterator to_itr(voxels_.begin() + to_coord);
+ (*to_itr) = new_vp;
+ return false;
+ }
+
+ // new
+ dest_vp->remove_voxel_if_exists(to_coord);
+
+ new_vp->add_voxel(coordinate_id_pair_type(pid, to_coord));
+ voxel_container::iterator to_itr(voxels_.begin() + to_coord);
+ (*to_itr) = new_vp;
+ return true;
+}
+
+bool LatticeSpaceVectorImpl::make_structure_type(const Species& sp,
+ Shape::dimension_kind dimension, const std::string loc)
+{
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return false;
+ }
+ else if (molecule_pools_.find(sp) != molecule_pools_.end())
+ {
+ throw IllegalState(
+ "The given species is already assigned to the MoleculePool.");
+ }
+
+ VoxelPool* location;
+ if (loc == "")
+ {
+ location = vacant_;
+ }
+ else
+ {
+ const Species locsp(loc);
+ try
+ {
+ location = find_voxel_pool(locsp);
+ }
+ catch (const NotFound& err)
+ {
+ // XXX: A VoxelPool for the structure (location) must be allocated
+ // XXX: before the allocation of a Species on the structure.
+ // XXX: The VoxelPool cannot be automatically allocated at the time
+ // XXX: because its MoleculeInfo is unknown.
+ // XXX: LatticeSpaceVectorImpl::load will raise a problem about this issue.
+ // XXX: In this implementation, the VoxelPool for a structure is
+ // XXX: created with default arguments.
+ boost::shared_ptr<MoleculePool>
+ locmt(new MolecularType(locsp, vacant_, voxel_radius_, 0));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ locval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(locsp, locmt)));
+ if (!locval.second)
+ {
+ throw AlreadyExists(
+ "never reach here. make_structure_type seems wrong.");
+ }
+ location = (*locval.first).second.get();
+ }
+ }
+
+ boost::shared_ptr<VoxelPool>
+ vp(new StructureType(sp, location, voxel_radius_, dimension));
+ std::pair<voxel_pool_map_type::iterator, bool>
+ retval(voxel_pools_.insert(voxel_pool_map_type::value_type(sp, vp)));
+ if (!retval.second)
+ {
+ throw AlreadyExists("never reach here.");
+ }
+ return retval.second;
+}
+
+bool LatticeSpaceVectorImpl::make_interface_type(const Species& sp,
+ Shape::dimension_kind dimension, const std::string loc)
+{
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return false;
+ }
+ else if (molecule_pools_.find(sp) != molecule_pools_.end())
+ {
+ throw IllegalState(
+ "The given species is already assigned to the MoleculePool.");
+ }
+
+ VoxelPool* location;
+ if (loc == "")
+ {
+ location = vacant_;
+ }
+ else
+ {
+ const Species locsp(loc);
+ try
+ {
+ location = find_voxel_pool(locsp);
+ }
+ catch (const NotFound& err)
+ {
+ // XXX: A VoxelPool for the structure (location) must be allocated
+ // XXX: before the allocation of a Species on the structure.
+ // XXX: The VoxelPool cannot be automatically allocated at the time
+ // XXX: because its MoleculeInfo is unknown.
+ // XXX: LatticeSpaceVectorImpl::load will raise a problem about this issue.
+ // XXX: In this implementation, the VoxelPool for a structure is
+ // XXX: created with default arguments.
+ boost::shared_ptr<MoleculePool>
+ locmt(new MolecularType(locsp, vacant_, voxel_radius_, 0));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ locval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(locsp, locmt)));
+ if (!locval.second)
+ {
+ throw AlreadyExists(
+ "never reach here. make_interface_type seems wrong.");
+ }
+ location = (*locval.first).second.get();
+ }
+ }
+
+ boost::shared_ptr<VoxelPool>
+ vp(new InterfaceType(sp, location, voxel_radius_, dimension));
+ std::pair<voxel_pool_map_type::iterator, bool>
+ retval(voxel_pools_.insert(voxel_pool_map_type::value_type(sp, vp)));
+ if (!retval.second)
+ {
+ throw AlreadyExists("never reach here.");
+ }
+ return retval.second;
+}
+
+bool LatticeSpaceVectorImpl::make_molecular_type(const Species& sp, Real radius, Real D, const std::string loc)
+{
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return false;
+ }
+ else if (voxel_pools_.find(sp) != voxel_pools_.end())
+ {
+ throw IllegalState(
+ "The given species is already assigned to the VoxelPool with no voxels.");
+ }
+
+ VoxelPool* location;
+ if (loc == "")
+ {
+ location = vacant_;
+ }
+ else
+ {
+ const Species locsp(loc);
+ try
+ {
+ location = find_voxel_pool(locsp);
+ }
+ catch (const NotFound& err)
+ {
+ // XXX: A VoxelPool for the structure (location) must be allocated
+ // XXX: before the allocation of a Species on the structure.
+ // XXX: The VoxelPool cannot be automatically allocated at the time
+ // XXX: because its MoleculeInfo is unknown.
+ // XXX: LatticeSpaceVectorImpl::load will raise a problem about this issue.
+ // XXX: In this implementation, the VoxelPool for a structure is
+ // XXX: created with default arguments.
+ boost::shared_ptr<MoleculePool>
+ locmt(new MolecularType(locsp, vacant_, voxel_radius_, 0));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ locval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(locsp, locmt)));
+ if (!locval.second)
+ {
+ throw AlreadyExists(
+ "never reach here. find_voxel_pool seems wrong.");
+ }
+ location = (*locval.first).second.get();
+ }
+ }
+
+ boost::shared_ptr<MoleculePool>
+ vp(new MolecularType(sp, location, radius, D));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ retval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(sp, vp)));
+ if (!retval.second)
+ {
+ throw AlreadyExists("never reach here.");
+ }
+ return retval.second;
+}
+
+bool LatticeSpaceVectorImpl::add_voxels(const Species sp, std::vector<std::pair<ParticleID, coordinate_type> > voxels)
+{
+ // this function doesn't check location.
+ VoxelPool *mtb;
+ try
+ {
+ mtb = find_voxel_pool(sp);
+ }
+ catch (NotFound &e)
+ {
+ return false;
+ }
+ for (std::vector<std::pair<ParticleID, coordinate_type> >::iterator itr(voxels.begin());
+ itr != voxels.end(); ++itr)
+ {
+ const ParticleID pid((*itr).first);
+ const coordinate_type coord((*itr).second);
+ VoxelPool* src_vp(get_voxel_pool_at(coord));
+ src_vp->remove_voxel_if_exists(coord);
+ mtb->add_voxel(coordinate_id_pair_type(pid, coord));
+ voxel_container::iterator vitr(voxels_.begin() + coord);
+ (*vitr) = mtb;
+ }
+ return true;
+}
+
+Integer LatticeSpaceVectorImpl::count_voxels(const boost::shared_ptr<VoxelPool>& vp) const
+{
+ return static_cast<Integer>(
+ std::count(voxels_.begin(), voxels_.end(), vp.get()));
+}
+
+} // ecell4
diff --git a/ecell4/core/LatticeSpaceVectorImpl.hpp b/ecell4/core/LatticeSpaceVectorImpl.hpp
new file mode 100644
index 0000000..28b4187
--- /dev/null
+++ b/ecell4/core/LatticeSpaceVectorImpl.hpp
@@ -0,0 +1,205 @@
+#ifndef __ECELL4_LATTICE_SPACE_VECTOR_IMPL_HPP
+#define __ECELL4_LATTICE_SPACE_VECTOR_IMPL_HPP
+
+#include "LatticeSpaceBase.hpp"
+
+namespace ecell4 {
+
+class LatticeSpaceVectorImpl
+ : public LatticeSpaceBase
+{
+public:
+
+ typedef LatticeSpaceBase base_type;
+
+ typedef base_type::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef base_type::coordinate_type coordinate_type;
+
+ typedef std::vector<VoxelPool*> voxel_container;
+
+protected:
+
+ typedef utils::get_mapper_mf<
+ Species, boost::shared_ptr<VoxelPool> >::type voxel_pool_map_type;
+ typedef utils::get_mapper_mf<
+ Species, boost::shared_ptr<MoleculePool> >::type molecule_pool_map_type;
+
+public:
+
+ LatticeSpaceVectorImpl(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const bool is_periodic = true);
+ ~LatticeSpaceVectorImpl();
+
+ /*
+ * Space APIs
+ *
+ * using ParticleID, Species and Posision3
+ */
+
+ Integer num_species() const;
+
+ virtual Real get_value(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules(sp));
+ }
+
+ virtual Real get_value_exact(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules_exact(sp));
+ }
+
+ bool has_species(const Species& sp) const;
+ // bool has_species_exact(const Species& sp) const;
+ virtual bool has_voxel(const ParticleID& pid) const;
+
+ virtual bool remove_voxel(const ParticleID& pid);
+ virtual bool remove_voxel(const coordinate_type& coord);
+
+ bool update_structure(const Particle& p);
+
+ /*
+ * for Simulator
+ *
+ * using Species and coordinate_type
+ */
+ std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels() const;
+ std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels_exact(const Species& sp) const;
+
+ virtual std::pair<ParticleID, Voxel> get_voxel(const ParticleID& pid) const;
+ virtual std::pair<ParticleID, Voxel> get_voxel_at(const coordinate_type& coord) const;
+
+ virtual Integer num_voxels_exact(const Species& sp) const;
+ virtual Integer num_voxels(const Species& sp) const;
+ virtual Integer num_voxels() const;
+
+ virtual Integer num_molecules(const Species& sp) const; //XXX:
+
+ // virtual void update_voxel(const Voxel& v);
+ virtual bool update_voxel(const ParticleID& pid, const Voxel& v);
+
+ bool add_voxels(const Species species, std::vector<std::pair<ParticleID, coordinate_type> > voxels);
+
+ std::vector<Species> list_species() const;
+ const Species& find_species(std::string name) const;
+ std::vector<coordinate_type> list_coords(const Species& sp) const;
+ std::vector<coordinate_type> list_coords_exact(const Species& sp) const;
+
+ virtual bool has_molecule_pool(const Species& sp) const
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ return (itr != molecule_pools_.end());
+ }
+
+ virtual VoxelPool* find_voxel_pool(const Species& sp);
+ virtual const VoxelPool* find_voxel_pool(const Species& sp) const;
+ virtual MoleculePool* find_molecule_pool(const Species& sp);
+ virtual const MoleculePool* find_molecule_pool(const Species& sp) const;
+ // VoxelPool* find_voxel_pool(const std::string name);
+ virtual VoxelPool* get_voxel_pool_at(const coordinate_type& coord) const;
+
+ // bool update_molecule(coordinate_type coord, const Species& species);
+ // bool add_molecule(const Species& sp, coordinate_type coord, const ParticleID& pid);
+ virtual bool move(
+ const coordinate_type& src, const coordinate_type& dest,
+ const std::size_t candidate=0);
+ virtual bool can_move(const coordinate_type& src, const coordinate_type& dest) const;
+
+ std::pair<coordinate_type, bool> move_to_neighbor(
+ coordinate_type coord, Integer nrand);
+ std::pair<coordinate_type, bool> move_to_neighbor(
+ coordinate_id_pair_type& info, Integer nrand);
+ std::pair<coordinate_type, bool> move_to_neighbor(
+ VoxelPool* const& from_vp, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand);
+
+ coordinate_type get_neighbor_boundary(
+ const coordinate_type& coord, const Integer& nrand) const
+ {
+ coordinate_type const dest = get_neighbor(coord, nrand);
+ VoxelPool* dest_vp(voxels_.at(dest));
+ return (dest_vp != periodic_ ? dest : periodic_transpose(dest));
+ }
+
+ inline bool is_periodic() const
+ {
+ return is_periodic_;
+ }
+
+#ifdef WITH_HDF5
+ /*
+ * HDF5 Save
+ */
+ void save_hdf5(H5::Group* root) const
+ {
+ save_lattice_space(*this, root, "LatticeSpaceVectorImpl");
+ }
+
+ void load_hdf5(const H5::Group& root)
+ {
+ load_lattice_space(root, this);
+ // load_lattice_space(root, this, "LatticeSpaceVectorImpl");
+ }
+#endif
+
+ void reset(const Real3& edge_lengths, const Real& voxel_radius,
+ const bool is_periodic)
+ {
+ base_type::reset(edge_lengths, voxel_radius, is_periodic);
+
+ is_periodic_ = is_periodic;
+ initialize_voxels(is_periodic_);
+ }
+
+ virtual const Particle particle_at(const coordinate_type& coord) const;
+
+ coordinate_type apply_boundary_(
+ const coordinate_type& coord) const
+ {
+ return periodic_transpose(coord);
+ }
+
+ virtual bool make_structure_type(const Species& sp,
+ Shape::dimension_kind dimension, const std::string loc);
+ virtual bool make_interface_type(const Species& sp,
+ Shape::dimension_kind dimension, const std::string loc);
+ bool make_molecular_type(const Species& sp,
+ Real radius, Real D, const std::string loc);
+
+ virtual bool on_structure(const Voxel& v);
+
+protected:
+
+ VoxelPool* get_voxel_pool(const Voxel& v);
+
+ void initialize_voxels(const bool is_periodic);
+
+ std::pair<coordinate_type, bool> move_(
+ coordinate_type from, coordinate_type to,
+ const std::size_t candidate=0);
+ std::pair<coordinate_type, bool> move_(
+ coordinate_id_pair_type& info, coordinate_type to);
+ coordinate_type get_coord(const ParticleID& pid) const;
+
+ Integer count_voxels(const boost::shared_ptr<VoxelPool>& vp) const;
+
+protected:
+
+ bool is_periodic_;
+
+ voxel_pool_map_type voxel_pools_;
+ molecule_pool_map_type molecule_pools_;
+ voxel_container voxels_;
+
+ VoxelPool* vacant_;
+ VoxelPool* border_;
+ VoxelPool* periodic_;
+};
+
+} // ecell4
+
+#endif
diff --git a/ecell4/core/Mesh.cpp b/ecell4/core/Mesh.cpp
new file mode 100644
index 0000000..63b0fa2
--- /dev/null
+++ b/ecell4/core/Mesh.cpp
@@ -0,0 +1,150 @@
+#include <numeric>
+#include "Mesh.hpp"
+#include "exceptions.hpp"
+
+namespace ecell4
+{
+
+MeshSurface::MeshSurface(const std::string filename, const Real3& edge_lengths)
+ : filename_(filename), edge_lengths_(edge_lengths)
+{
+#ifdef HAVE_VTK
+ {
+ reader_ = vtkSmartPointer<vtkSTLReader>::New();
+ reader_->SetFileName(filename_.c_str());
+ reader_->Update();
+ // tree_ = vtkSmartPointer<vtkOBBTree>::New();
+ // tree_->SetDataSet(reader_->GetOutput());
+ // tree_->BuildLocator();
+ }
+
+ {
+ Real bounds[6];
+ reader_->GetOutput()->GetBounds(bounds);
+
+ const Real xratio(edge_lengths_[0] / (bounds[1] - bounds[0]));
+ const Real yratio(edge_lengths_[1] / (bounds[3] - bounds[2]));
+ const Real zratio(edge_lengths_[2] / (bounds[5] - bounds[4]));
+ ratio_ = std::min(std::min(xratio, yratio), zratio);
+ shift_ = Real3(-bounds[0], -bounds[2], -bounds[4]); //XXX: align origin
+ }
+#endif
+}
+
+MeshSurface::MeshSurface(const MeshSurface& rhs)
+ : filename_(rhs.filename()), edge_lengths_(rhs.edge_lengths())
+{
+#ifdef HAVE_VTK
+ {
+ reader_ = vtkSmartPointer<vtkSTLReader>::New();
+ reader_->SetFileName(filename_.c_str());
+ reader_->Update();
+ // tree_ = vtkSmartPointer<vtkOBBTree>::New();
+ // tree_->SetDataSet(reader_->GetOutput());
+ // tree_->BuildLocator();
+ }
+
+ {
+ Real bounds[6];
+ reader_->GetOutput()->GetBounds(bounds);
+
+ const Real xratio(edge_lengths_[0] / (bounds[1] - bounds[0]));
+ const Real yratio(edge_lengths_[1] / (bounds[3] - bounds[2]));
+ const Real zratio(edge_lengths_[2] / (bounds[5] - bounds[4]));
+ ratio_ = std::min(std::min(xratio, yratio), zratio);
+ shift_ = Real3(-bounds[0], -bounds[2], -bounds[4]); //XXX: align origin
+ }
+#endif
+}
+
+Real MeshSurface::is_inside(const Real3& pos) const
+{
+#ifdef HAVE_VTK
+ double lineP0[3];
+ lineP0[0] = pos[0] / ratio_ - shift_[0];
+ lineP0[1] = pos[1] / ratio_ - shift_[1];
+ lineP0[2] = pos[2] / ratio_ - shift_[2];
+ vtkSmartPointer<vtkPoints> points = vtkSmartPointer<vtkPoints>::New();
+ points->InsertNextPoint(lineP0);
+
+ vtkSmartPointer<vtkPolyData> pointsPolydata = vtkSmartPointer<vtkPolyData>::New();
+ pointsPolydata->SetPoints(points);
+ vtkSmartPointer<vtkSelectEnclosedPoints> selectEnclosedPoints
+ = vtkSmartPointer<vtkSelectEnclosedPoints>::New();
+ selectEnclosedPoints->SetInput(pointsPolydata);
+ selectEnclosedPoints->SetSurface(reader_->GetOutput());
+ selectEnclosedPoints->Update();
+ return (selectEnclosedPoints->IsInside(0) ? 0.0 : inf);
+
+ // double lineP0[3];
+ // lineP0[0] = pos[0] / ratio_ - shift_[0];
+ // lineP0[1] = pos[1] / ratio_ - shift_[1];
+ // lineP0[2] = pos[2] / ratio_ - shift_[2];
+ // double lineP1[3];
+ // lineP1[0] = 0.0 / ratio_ - shift_[0];
+ // lineP1[1] = pos[1] / ratio_ - shift_[1];
+ // lineP1[2] = pos[2] / ratio_ - shift_[2];
+ // vtkSmartPointer<vtkPoints> intersectPoints = vtkSmartPointer<vtkPoints>::New();
+ // tree_->IntersectWithLine(lineP0, lineP1, intersectPoints, NULL);
+ // return (intersectPoints->GetNumberOfPoints() % 2 == 1 ? 0.0 : inf);
+#else
+ throw NotImplemented("not implemented yet.");
+#endif
+}
+
+Real3 MeshSurface::draw_position(boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+#ifdef HAVE_VTK
+ vtkPolyData* polydata = reader_->GetOutput();
+ std::vector<double> areas(polydata->GetNumberOfCells());
+ for (vtkIdType i(0); i < polydata->GetNumberOfCells(); i++)
+ {
+ vtkCell* cell = polydata->GetCell(i);
+ vtkTriangle* triangle = dynamic_cast<vtkTriangle*>(cell);
+ double p0[3];
+ double p1[3];
+ double p2[3];
+ triangle->GetPoints()->GetPoint(0, p0);
+ triangle->GetPoints()->GetPoint(1, p1);
+ triangle->GetPoints()->GetPoint(2, p2);
+ const double area = vtkTriangle::TriangleArea(p0, p1, p2);
+ // std::cout << "p0: " << p0[0] << " " << p0[1] << " " << p0[2] << std::endl;
+ // std::cout << "p1: " << p1[0] << " " << p1[1] << " " << p1[2] << std::endl;
+ // std::cout << "p2: " << p2[0] << " " << p2[1] << " " << p2[2] << std::endl;
+ // std::cout << "area of triangle " << i << ": " << area << std::endl;
+ areas[i] = area;
+ }
+ const double rnd = rng->uniform(0.0, std::accumulate(areas.begin(), areas.end(), 0.0));
+ double totarea = 0.0;
+ for (vtkIdType i(0); i < polydata->GetNumberOfCells(); i++)
+ {
+ totarea += areas[i];
+ if (rnd < totarea)
+ {
+ vtkCell* cell = polydata->GetCell(i);
+ vtkTriangle* triangle = dynamic_cast<vtkTriangle*>(cell);
+ double p0[3];
+ double p1[3];
+ double p2[3];
+ triangle->GetPoints()->GetPoint(0, p0);
+ triangle->GetPoints()->GetPoint(1, p1);
+ triangle->GetPoints()->GetPoint(2, p2);
+ const Real3 P0(p0[0], p0[1], p0[2]);
+ const Real3 P1(p1[0], p1[1], p1[2]);
+ const Real3 P2(p2[0], p2[1], p2[2]);
+ const Real p(rng->uniform(0.0, 1.0)), q(rng->uniform(0.0, 1.0 - p));
+ return (((P1 - P0) * p + (P2 - P0) * q + P0) + shift_) * ratio_;
+ }
+ }
+ throw IllegalState("Never reach here.");
+#else
+ throw NotImplemented("not implemented yet.");
+#endif
+}
+
+bool MeshSurface::test_AABB(const Real3& l, const Real3& u) const
+{
+ throw NotImplemented("not implemented yet.");
+}
+
+} // ecell4
diff --git a/ecell4/core/Mesh.hpp b/ecell4/core/Mesh.hpp
new file mode 100644
index 0000000..1371f82
--- /dev/null
+++ b/ecell4/core/Mesh.hpp
@@ -0,0 +1,80 @@
+#ifndef __ECELL4_MESH_HPP
+#define __ECELL4_MESH_HPP
+
+#include <ecell4/core/config.h>
+#include "Shape.hpp"
+
+#ifdef HAVE_VTK
+#include <vtkSmartPointer.h>
+#include <vtkCellLocator.h>
+#include <vtkSTLReader.h>
+#include <vtkOBBTree.h>
+#include <vtkPolyData.h>
+#include <vtkSelectEnclosedPoints.h>
+#include <vtkPoints.h>
+#include <vtkTriangle.h>
+#endif
+
+namespace ecell4
+{
+
+struct MeshSurface
+ : public Shape
+{
+public:
+
+ MeshSurface(const std::string filename, const Real3& edge_lengths);
+ MeshSurface(const MeshSurface& rhs);
+
+ std::string filename() const
+ {
+ return filename_;
+ }
+
+ Real3 edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ virtual dimension_kind dimension() const
+ {
+ return TWO;
+ }
+
+ virtual Real is_inside(const Real3& pos) const;
+ virtual Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ virtual bool test_AABB(const Real3& l, const Real3& u) const;
+
+#ifdef HAVE_VTK
+ virtual void bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& upper) const
+ {
+ double bounds[6];
+ reader_->GetOutput()->GetBounds(bounds);
+
+ const Real xlim(ratio_ * (bounds[1] - bounds[0]));
+ const Real ylim(ratio_ * (bounds[3] - bounds[2]));
+ const Real zlim(ratio_ * (bounds[5] - bounds[4]));
+
+ lower = Real3(0.0, 0.0, 0.0);
+ upper = Real3(xlim, ylim, zlim);
+ }
+#endif
+
+protected:
+
+ std::string filename_;
+ Real3 edge_lengths_;
+ Real ratio_;
+ Real3 shift_;
+
+#ifdef HAVE_VTK
+ vtkSmartPointer<vtkSTLReader> reader_;
+ // vtkSmartPointer<vtkOBBTree> tree_;
+#endif
+};
+
+} // ecell4
+
+#endif /* __ECELL4_MESH_HPP */
diff --git a/ecell4/core/Model.cpp b/ecell4/core/Model.cpp
new file mode 100644
index 0000000..1bb9bf8
--- /dev/null
+++ b/ecell4/core/Model.cpp
@@ -0,0 +1,68 @@
+#include "Model.hpp"
+
+namespace ecell4
+{
+
+ReactionRule create_degradation_reaction_rule(
+ const Species& reactant1, const Real& k)
+{
+ ReactionRule rr;
+ rr.set_k(k);
+ rr.add_reactant(reactant1);
+ return rr;
+}
+
+ReactionRule create_synthesis_reaction_rule(
+ const Species& product1, const Real& k)
+{
+ ReactionRule rr;
+ rr.set_k(k);
+ rr.add_product(product1);
+ return rr;
+}
+
+ReactionRule create_unimolecular_reaction_rule(
+ const Species& reactant1, const Species& product1, const Real& k)
+{
+ ReactionRule rr;
+ rr.set_k(k);
+ rr.add_reactant(reactant1);
+ rr.add_product(product1);
+ return rr;
+}
+
+ReactionRule create_binding_reaction_rule(
+ const Species& reactant1, const Species& reactant2, const Species& product1,
+ const Real& k)
+{
+ ReactionRule rr;
+ rr.set_k(k);
+ rr.add_reactant(reactant1);
+ rr.add_reactant(reactant2);
+ rr.add_product(product1);
+ return rr;
+}
+
+ReactionRule create_unbinding_reaction_rule(
+ const Species& reactant1, const Species& product1, const Species& product2,
+ const Real& k)
+{
+ ReactionRule rr;
+ rr.set_k(k);
+ rr.add_reactant(reactant1);
+ rr.add_product(product1);
+ rr.add_product(product2);
+ return rr;
+}
+
+// ReactionRule create_repulsive_reaction_rule(
+// const Species& reactant1, const Species& reactant2)
+// {
+// ReactionRule rr;
+// rr.set_k(0.0);
+// rr.add_reactant(reactant1);
+// rr.add_reactant(reactant2);
+// return rr;
+// }
+
+} // ecell4
diff --git a/ecell4/core/Model.hpp b/ecell4/core/Model.hpp
new file mode 100644
index 0000000..b5f4501
--- /dev/null
+++ b/ecell4/core/Model.hpp
@@ -0,0 +1,224 @@
+#ifndef __ECELL4_MODEL_HPP
+#define __ECELL4_MODEL_HPP
+
+#include "types.hpp"
+#include "Species.hpp"
+#include "ReactionRule.hpp"
+#include "exceptions.hpp"
+
+
+namespace ecell4
+{
+
+ReactionRule create_unimolecular_reaction_rule(
+ const Species& reactant1, const Species& product1, const Real& k);
+
+ReactionRule create_binding_reaction_rule(
+ const Species& reactant1, const Species& reactant2, const Species& product1,
+ const Real& k);
+
+ReactionRule create_unbinding_reaction_rule(
+ const Species& reactant1, const Species& product1, const Species& product2,
+ const Real& k);
+
+ReactionRule create_degradation_reaction_rule(
+ const Species& reactant1, const Real& k);
+
+ReactionRule create_synthesis_reaction_rule(
+ const Species& product1, const Real& k);
+
+// ReactionRule create_repulsive_reaction_rule(
+// const Species& reactant1, const Species& reactant2);
+
+class Model
+{
+public:
+
+ typedef std::vector<Species> species_container_type;
+ typedef std::vector<ReactionRule> reaction_rule_container_type;
+
+public:
+
+ virtual ~Model()
+ {
+ ;
+ }
+
+ // ModelTraits
+
+ /**
+ * a fundamental function to query unimolecular reaction rules from a reactant.
+ * this must be overloaded by any sub classes of Model.
+ * @param species Species of a reactant
+ * @return the vector of ReactionRule(s)
+ */
+ virtual std::vector<ReactionRule> query_reaction_rules(
+ const Species& sp) const = 0;
+
+ /**
+ * a fundamental function to query bimolecular reaction rules from reactants.
+ * this must be overloaded by any sub classes of Model.
+ * @param species1 Species of the first reactant
+ * @param species2 Species of the second reactant
+ * @return the vector of ReactionRule(s)
+ */
+ virtual std::vector<ReactionRule> query_reaction_rules(
+ const Species& sp1, const Species& sp2) const = 0;
+
+ virtual Integer apply(const Species& pttrn, const Species& sp) const = 0;
+ virtual std::vector<ReactionRule> apply(
+ const ReactionRule& rr,
+ const ReactionRule::reactant_container_type& reactants) const = 0;
+
+ // NetworkModelTraits
+
+ virtual bool is_static() const
+ {
+ return false;
+ }
+
+ /**
+ * add attributes of species to the model.
+ * this function is a part of the trait of Model.
+ * @param species a new Species
+ */
+ virtual void add_species_attribute(const Species& sp)
+ {
+ throw NotSupported(
+ "add_species_attribute is not supported in this model class");
+ }
+
+ /**
+ * return if a species attribute is in the model, or not.
+ * this function is a part of the trait of Model.
+ * @param species a Species
+ * @return if the species exists, or not
+ */
+ virtual bool has_species_attribute(const Species& sp) const
+ {
+ throw NotSupported(
+ "has_species_attribute is not supported in this model class");
+ }
+
+ /**
+ * remove attributes of species in the model.
+ * this function is a part of the trait of Model.
+ * @param species a new Species
+ */
+ virtual void remove_species_attribute(const Species& sp)
+ {
+ throw NotSupported(
+ "remove_species_attribute is not supported in this model class");
+ }
+
+ /**
+ * apply attributes of species to the given species.
+ * this function is a part of the trait of Model.
+ * @param species an original Species
+ */
+ virtual Species apply_species_attributes(const Species& sp) const
+ {
+ throw NotSupported(
+ "apply_species_attributes is not supported in this model class");
+ }
+
+ Species create_species(const std::string& name) const
+ {
+ return apply_species_attributes(Species(name));
+ }
+
+ /**
+ * add a reaction rule to the model.
+ * this function is a part of the trait of Model.
+ * @param rr a new ReactionRule
+ * @return if the reaction rule is not registered yet.
+ */
+ virtual void add_reaction_rule(const ReactionRule& rr)
+ {
+ throw NotSupported(
+ "add_reaction_rule is not supported in this model class");
+ }
+
+ /**
+ * remove a reaction rule in the model.
+ * this function is a part of the trait of Model.
+ * @param rr a new ReactionRule
+ */
+ virtual void remove_reaction_rule(const ReactionRule& rr)
+ {
+ throw NotSupported(
+ "remove_reaction_rule is not supported in this model class");
+ }
+
+ /**
+ * return if a reaction rule is in the model, or not.
+ * this function is a part of the trait of Model.
+ * @param rr a reaction rule
+ * @return if the reaction rule exists, or not
+ */
+ virtual bool has_reaction_rule(const ReactionRule& rr) const
+ {
+ throw NotSupported(
+ "has_reaction_rule is not supported in this model class");
+ }
+
+ virtual const reaction_rule_container_type& reaction_rules() const = 0;
+ virtual const species_container_type& species_attributes() const = 0;
+
+ const Integer num_reaction_rules() const
+ {
+ return this->reaction_rules().size();
+ }
+
+ virtual boost::shared_ptr<Model> expand(
+ const std::vector<Species>& sp, const Integer max_itr,
+ const std::map<Species, Integer>& max_stoich) const = 0;
+ virtual boost::shared_ptr<Model> expand(
+ const std::vector<Species>& sp, const Integer max_itr) const = 0;
+ virtual boost::shared_ptr<Model> expand(
+ const std::vector<Species>& sp) const = 0;
+
+ const std::vector<Species> list_species() const
+ {
+ std::vector<Species> retval;
+ const reaction_rule_container_type& rrs(reaction_rules());
+ for (reaction_rule_container_type::const_iterator i(rrs.begin());
+ i != rrs.end(); ++i)
+ {
+ const ReactionRule::reactant_container_type&
+ reactants((*i).reactants());
+ const ReactionRule::product_container_type&
+ products((*i).products());
+ std::copy(reactants.begin(), reactants.end(),
+ std::back_inserter(retval));
+ std::copy(products.begin(), products.end(),
+ std::back_inserter(retval));
+ }
+ std::sort(retval.begin(), retval.end());
+ retval.erase(
+ std::unique(retval.begin(), retval.end()), retval.end());
+ return retval;
+ }
+
+ void add_species_attributes(const std::vector<Species>& attrs)
+ {
+ for (std::vector<Species>::const_iterator i(attrs.begin());
+ i != attrs.end(); ++i)
+ {
+ add_species_attribute(*i);
+ }
+ }
+
+ void add_reaction_rules(const std::vector<ReactionRule>& rrs)
+ {
+ for (std::vector<ReactionRule>::const_iterator i(rrs.begin());
+ i != rrs.end(); ++i)
+ {
+ add_reaction_rule(*i);
+ }
+ }
+};
+
+} // ecell4
+
+#endif /* __ECELL4_MODEL_HPP */
diff --git a/ecell4/core/ModelWrapper.hpp b/ecell4/core/ModelWrapper.hpp
new file mode 100644
index 0000000..77da08e
--- /dev/null
+++ b/ecell4/core/ModelWrapper.hpp
@@ -0,0 +1,129 @@
+#include "Model.hpp"
+
+
+namespace ecell4
+{
+
+class ModelWrapper
+{
+public:
+
+ typedef Model::species_container_type species_container_type;
+ typedef Model::reaction_rule_container_type reaction_rule_container_type;
+
+protected:
+
+ typedef utils::get_mapper_mf<Species::serial_type, Species>::type
+ species_attribute_cache_type;
+ typedef std::map<Species::serial_type, std::vector<ReactionRule> >
+ first_order_reaction_rules_map_type;
+ typedef std::map<std::pair<Species::serial_type, Species::serial_type>,
+ std::vector<ReactionRule> >
+ second_order_reaction_rules_map_type;
+
+public:
+
+ ModelWrapper(const boost::shared_ptr<Model>& m)
+ : model_(m), species_attribute_cache_(), // species_cache_(),
+ first_order_reaction_rules_map_(), second_order_reaction_rules_map_()
+ {
+ ;
+ }
+
+ virtual ~ModelWrapper()
+ {
+ ;
+ }
+
+ const boost::shared_ptr<Model>& backend() const
+ {
+ return model_;
+ }
+
+ void initialize()
+ {
+ // species_cache_.clear();
+ species_attribute_cache_.clear();
+ first_order_reaction_rules_map_.clear();
+ second_order_reaction_rules_map_.clear();
+ }
+
+ Integer apply(const Species& pttrn, const Species& sp)
+ {
+ return model_->apply(pttrn, sp);
+ }
+
+ std::vector<ReactionRule> apply(
+ const ReactionRule& rr,
+ const ReactionRule::reactant_container_type& reactants)
+ {
+ return model_->apply(rr, reactants);
+ }
+
+ Species apply_species_attributes(const Species& sp)
+ {
+ species_attribute_cache_type::const_iterator
+ itr(species_attribute_cache_.find(sp.serial()));
+ if (itr != species_attribute_cache_.end())
+ {
+ return (*itr).second;
+ }
+
+ Species retval(model_->apply_species_attributes(sp));
+ species_attribute_cache_[sp.serial()] = retval;
+ return retval;
+ }
+
+ std::vector<ReactionRule> query_reaction_rules(const Species& sp)
+ {
+ first_order_reaction_rules_map_type::const_iterator
+ i(first_order_reaction_rules_map_.find(sp.serial()));
+ if (i != first_order_reaction_rules_map_.end())
+ {
+ return (*i).second;
+ }
+
+ std::vector<ReactionRule> retval(model_->query_reaction_rules(sp));
+ first_order_reaction_rules_map_.insert(std::make_pair(sp.serial(), retval));
+ return retval;
+ }
+
+ std::vector<ReactionRule> query_reaction_rules(
+ const Species& sp1, const Species& sp2)
+ {
+ const std::pair<Species::serial_type, Species::serial_type>
+ key(sp1.serial() < sp2.serial()?
+ std::make_pair(sp1.serial(), sp2.serial()):
+ std::make_pair(sp2.serial(), sp1.serial()));
+ second_order_reaction_rules_map_type::const_iterator
+ i(second_order_reaction_rules_map_.find(key));
+ if (i != second_order_reaction_rules_map_.end())
+ {
+ return (*i).second;
+ }
+
+ std::vector<ReactionRule> retval(model_->query_reaction_rules(sp1, sp2));
+ second_order_reaction_rules_map_.insert(std::make_pair(key, retval));
+ return retval;
+ }
+
+ // const std::vector<Species> list_species()
+ // {
+ // if (species_cache_.size() == 0)
+ // {
+ // species_cache_ = model_->list_species();
+ // }
+ // return species_cache_;
+ // }
+
+protected:
+
+ boost::shared_ptr<Model> model_;
+
+ // species_container_type species_cache_;
+ species_attribute_cache_type species_attribute_cache_;
+ first_order_reaction_rules_map_type first_order_reaction_rules_map_;
+ second_order_reaction_rules_map_type second_order_reaction_rules_map_;
+};
+
+} // ecell4
diff --git a/ecell4/core/MolecularType.hpp b/ecell4/core/MolecularType.hpp
new file mode 100644
index 0000000..3a9e4b2
--- /dev/null
+++ b/ecell4/core/MolecularType.hpp
@@ -0,0 +1,62 @@
+#ifndef __ECELL4_MOLECULAR_TYPE_HPP
+#define __ECELL4_MOLECULAR_TYPE_HPP
+
+#include "VoxelPool.hpp"
+#include "VacantType.hpp"
+
+namespace ecell4
+{
+
+class MolecularType
+ : public MoleculePool
+{
+public:
+
+ typedef MoleculePool base_type;
+ typedef base_type::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef base_type::coordinate_type coordinate_type;
+ typedef base_type::container_type container_type;
+ typedef base_type::iterator iterator;
+ typedef base_type::const_iterator const_iterator;
+ typedef base_type::voxel_type_type voxel_type_type;
+
+public:
+
+ MolecularType(const std::string& name = "")
+ : base_type(Species(name), &(VacantType::getInstance()), 0, 0)
+ {
+ ;
+ }
+
+ MolecularType(const Species& species, const Real& radius = 0.0, const Real& D = 0.0)
+ : base_type(species, &(VacantType::getInstance()), radius, D)
+ {
+ ;
+ }
+
+ MolecularType(const Species& species, VoxelPool* location,
+ const Real& radius = 0.0, const Real& D = 0.0)
+ : base_type(species, location, radius, D)
+ {
+ ;
+ }
+
+ ~MolecularType()
+ {
+ ;
+ }
+
+ voxel_type_type const voxel_type() const
+ {
+ return DEFAULT;
+ }
+
+ virtual const Shape::dimension_kind get_dimension() const
+ {
+ return location()->get_dimension();
+ }
+};
+
+} // ecell4
+
+#endif /* __ECELL4_MOLECULAR_TYPE_HPP */
diff --git a/ecell4/core/NetfreeModel.cpp b/ecell4/core/NetfreeModel.cpp
new file mode 100644
index 0000000..ae3178b
--- /dev/null
+++ b/ecell4/core/NetfreeModel.cpp
@@ -0,0 +1,575 @@
+#include <algorithm>
+
+#include "exceptions.hpp"
+#include "NetfreeModel.hpp"
+
+
+namespace ecell4
+{
+
+std::vector<ReactionRule> NetfreeModel::query_reaction_rules(
+ const Species& sp) const
+{
+ ReactionRule::reactant_container_type reactants(1, sp);
+ std::vector<ReactionRule> retval;
+ for (reaction_rule_container_type::const_iterator i(reaction_rules_.begin());
+ i != reaction_rules_.end(); ++i)
+ {
+ const std::vector<ReactionRule> generated = (*i).generate(reactants);
+ // retval.insert(retval.end(), generated.begin(), generated.end());
+ retval.reserve(retval.size() + generated.size());
+ for (std::vector<ReactionRule>::const_iterator j(generated.begin());
+ j != generated.end(); ++j)
+ {
+ // const ReactionRule rr = create_reaction_rule_formatted(*j);
+ const ReactionRule rr = format_reaction_rule_with_nosort(*j);
+ std::vector<ReactionRule>::iterator
+ it = std::find(retval.begin(), retval.end(), rr);
+ if (it == retval.end())
+ {
+ retval.push_back(rr);
+ }
+ else
+ {
+ (*it).set_k((*it).k() + rr.k());
+ }
+ }
+ }
+ return retval;
+}
+
+struct reaction_rule_product_unary_predicator
+{
+ typedef ReactionRule element_type;
+
+ reaction_rule_product_unary_predicator(const element_type& target)
+ : target_(target)
+ {
+ ; // do nothing
+ }
+
+ bool operator()(const element_type& v)
+ {
+ return v.products() == target_.products();
+ }
+
+protected:
+
+ element_type target_;
+};
+
+std::vector<ReactionRule> generate_reaction_rules(
+ const ReactionRule& org, const Species& sp1, const Species& sp2)
+{
+ std::vector<ReactionRule> retval;
+ ReactionRule::reactant_container_type reactants(2);
+ reactants[0] = sp1;
+ reactants[1] = sp2;
+ ReactionRuleExpressionMatcher rrexp(org);
+ if (rrexp.match(sp1, sp2))
+ {
+ do
+ {
+ const ReactionRule rr(reactants, rrexp.generate(), org.k());
+ std::vector<ReactionRule>::const_iterator
+ i(std::find_if(retval.begin(), retval.end(),
+ reaction_rule_product_unary_predicator(rr)));
+ if (i != retval.end())
+ {
+ ;
+ }
+ else
+ {
+ retval.push_back(rr);
+ }
+ }
+ while (rrexp.next());
+ }
+
+ if (rrexp.match_reversed(sp1, sp2))
+ {
+ do
+ {
+ const ReactionRule rr(reactants, rrexp.generate(), org.k());
+ std::vector<ReactionRule>::const_iterator
+ i(std::find_if(retval.begin(), retval.end(),
+ reaction_rule_product_unary_predicator(rr)));
+ if (i != retval.end())
+ {
+ ;
+ }
+ else
+ {
+ retval.push_back(rr);
+ }
+ }
+ while (rrexp.next());
+ }
+
+ return retval;
+}
+
+std::vector<ReactionRule> NetfreeModel::query_reaction_rules(
+ const Species& sp1, const Species& sp2) const
+{
+ std::vector<ReactionRule> retval;
+ for (reaction_rule_container_type::const_iterator i(reaction_rules_.begin());
+ i != reaction_rules_.end(); ++i)
+ {
+ const std::vector<ReactionRule> generated = generate_reaction_rules(*i, sp1, sp2);
+ // retval.insert(retval.end(), generated.begin(), generated.end());
+ retval.reserve(retval.size() + generated.size());
+ for (std::vector<ReactionRule>::const_iterator j(generated.begin());
+ j != generated.end(); ++j)
+ {
+ // const ReactionRule rr = create_reaction_rule_formatted(*j);
+ const ReactionRule rr = format_reaction_rule_with_nosort(*j);
+ std::vector<ReactionRule>::iterator
+ it = std::find(retval.begin(), retval.end(), rr);
+ if (it == retval.end())
+ {
+ retval.push_back(rr);
+ }
+ else
+ {
+ (*it).set_k((*it).k() + rr.k());
+ }
+ }
+ }
+
+ if (effective_)
+ {
+ for (std::vector<ReactionRule>::iterator i(retval.begin()); i != retval.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+ if (rr.reactants()[0] == rr.reactants()[1])
+ {
+ (*i).set_k(rr.k() * 0.5);
+ }
+ }
+ }
+ return retval;
+}
+
+Integer NetfreeModel::apply(const Species& pttrn, const Species& sp) const
+{
+ return pttrn.count(sp);
+}
+
+std::vector<ReactionRule> NetfreeModel::apply(
+ const ReactionRule& rr, const ReactionRule::reactant_container_type& reactants) const
+{
+ return rr.generate(reactants);
+}
+
+void NetfreeModel::add_species_attribute(const Species& sp)
+{
+ if (has_species_attribute_exact(sp))
+ {
+ throw AlreadyExists("species already exists");
+ }
+ species_attributes_.push_back(sp);
+}
+
+void NetfreeModel::remove_species_attribute(const Species& sp)
+{
+ species_container_type::iterator i(
+ std::find(species_attributes_.begin(), species_attributes_.end(), sp));
+ if (i == species_attributes_.end())
+ {
+ std::ostringstream message;
+ message << "Speices [" << sp.serial() << "] not found";
+ throw NotFound(message.str()); // use boost::format if it's allowed
+ }
+ species_attributes_.erase(i);
+}
+
+bool NetfreeModel::has_species_attribute(const Species& sp) const
+{
+ return has_species_attribute_exact(sp);
+}
+
+bool NetfreeModel::has_species_attribute_exact(const Species& sp) const
+{
+ species_container_type::const_iterator i(
+ std::find(species_attributes_.begin(), species_attributes_.end(), sp));
+ return (i != species_attributes_.end());
+}
+
+void NetfreeModel::add_reaction_rule(const ReactionRule& rr)
+{
+ reaction_rule_container_type::const_iterator
+ i(std::find(reaction_rules_.begin(), reaction_rules_.end(), rr));
+ if (i != reaction_rules_.end())
+ {
+ throw AlreadyExists("reaction rule already exists");
+ }
+
+ // const reaction_rule_container_type::size_type idx(reaction_rules_.size());
+ reaction_rules_.push_back(rr);
+
+ // if (rr.reactants().size() == 1)
+ // {
+ // first_order_reaction_rules_map_[rr.reactants()[0].serial()].push_back(idx);
+ // }
+ // else if (rr.reactants().size() == 2)
+ // {
+ // const Species::serial_type
+ // serial1(rr.reactants()[0].serial()),
+ // serial2(rr.reactants()[1].serial());
+ // const std::pair<Species::serial_type, Species::serial_type>
+ // key(serial1 < serial2?
+ // std::make_pair(serial1, serial2):
+ // std::make_pair(serial2, serial1));
+ // second_order_reaction_rules_map_[key].push_back(idx);
+ // }
+ // else
+ // {
+ // ;
+ // }
+}
+
+void NetfreeModel::remove_reaction_rule(const ReactionRule& rr)
+{
+ reaction_rule_container_type::iterator
+ i(std::find(reaction_rules_.begin(), reaction_rules_.end(), rr));
+ if (i == reaction_rules_.end())
+ {
+ throw NotFound("reaction rule not found");
+ }
+ reaction_rules_.erase(i);
+
+ // reaction_rule_container_type::size_type const
+ // idx(i - reaction_rules_.begin()), last_idx(reaction_rules_.size() - 1);
+ // if (rr.reactants().size() == 1)
+ // {
+ // first_order_reaction_rules_map_type::iterator
+ // j(first_order_reaction_rules_map_.find(rr.reactants()[0].serial()));
+ // if (j == first_order_reaction_rules_map_.end())
+ // {
+ // throw IllegalState("no corresponding map key found");
+ // }
+
+ // first_order_reaction_rules_map_type::mapped_type::iterator
+ // k(std::remove((*j).second.begin(), (*j).second.end(), idx));
+ // if (k == (*j).second.end())
+ // {
+ // throw IllegalState("no corresponding map value found");
+ // }
+ // else
+ // {
+ // (*j).second.erase(k, (*j).second.end());
+ // }
+ // }
+ // else if (rr.reactants().size() == 2)
+ // {
+ // second_order_reaction_rules_map_type::iterator
+ // j(second_order_reaction_rules_map_.find(std::make_pair(
+ // rr.reactants()[0].serial(), rr.reactants()[1].serial())));
+ // if (j == second_order_reaction_rules_map_.end())
+ // {
+ // throw IllegalState("no corresponding map key found");
+ // }
+
+ // second_order_reaction_rules_map_type::mapped_type::iterator
+ // k(std::remove((*j).second.begin(), (*j).second.end(), idx));
+ // if (k == (*j).second.end())
+ // {
+ // throw IllegalState("no corresponding map value found");
+ // }
+ // else
+ // {
+ // (*j).second.erase(k, (*j).second.end());
+ // }
+ // }
+
+ // if (idx < last_idx)
+ // {
+ // reaction_rule_container_type::value_type const
+ // last_value(reaction_rules_[last_idx]);
+ // (*i) = last_value;
+
+ // if (last_value.reactants().size() == 1)
+ // {
+ // first_order_reaction_rules_map_type::iterator
+ // j(first_order_reaction_rules_map_.find(
+ // last_value.reactants()[0].serial()));
+ // if (j == first_order_reaction_rules_map_.end())
+ // {
+ // throw IllegalState("no corresponding map key for the last found");
+ // }
+
+ // first_order_reaction_rules_map_type::mapped_type::iterator
+ // k(std::remove((*j).second.begin(), (*j).second.end(), last_idx));
+ // if (k == (*j).second.end())
+ // {
+ // throw IllegalState("no corresponding map value found");
+ // }
+ // else
+ // {
+ // (*j).second.erase(k, (*j).second.end());
+ // }
+ // (*j).second.push_back(idx);
+ // }
+ // else if (last_value.reactants().size() == 2)
+ // {
+ // second_order_reaction_rules_map_type::iterator
+ // j(second_order_reaction_rules_map_.find(std::make_pair(
+ // last_value.reactants()[0].serial(),
+ // last_value.reactants()[1].serial())));
+ // if (j == second_order_reaction_rules_map_.end())
+ // {
+ // throw IllegalState("no corresponding map key for the last found");
+ // }
+ // second_order_reaction_rules_map_type::mapped_type::iterator
+ // k(std::remove((*j).second.begin(), (*j).second.end(), last_idx));
+ // if (k == (*j).second.end())
+ // {
+ // throw IllegalState("no corresponding map value found");
+ // }
+ // else
+ // {
+ // (*j).second.erase(k, (*j).second.end());
+ // }
+ // (*j).second.push_back(idx);
+ // }
+ // }
+
+ // reaction_rules_.pop_back();
+}
+
+bool NetfreeModel::has_reaction_rule(const ReactionRule& rr) const
+{
+ reaction_rule_container_type::const_iterator
+ i(std::find(reaction_rules_.begin(), reaction_rules_.end(), rr));
+ return (i != reaction_rules_.end());
+}
+
+boost::shared_ptr<Model> NetfreeModel::expand(
+ const std::vector<Species>& sp, const Integer max_itr,
+ const std::map<Species, Integer>& max_stoich) const
+{
+ return extras::generate_network_from_netfree_model(
+ *this, sp, max_itr, max_stoich).first;
+}
+
+
+boost::shared_ptr<Model> NetfreeModel::expand(
+ const std::vector<Species>& sp, const Integer max_itr) const
+{
+ return extras::generate_network_from_netfree_model(
+ *this, sp, max_itr).first;
+}
+
+boost::shared_ptr<Model> NetfreeModel::expand(
+ const std::vector<Species>& sp) const
+{
+ const Integer max_itr(30);
+ std::pair<boost::shared_ptr<NetworkModel>, bool>
+ retval(extras::generate_network_from_netfree_model(*this, sp, max_itr));
+ if (retval.second)
+ {
+ return retval.first;
+ }
+ else
+ {
+ return boost::shared_ptr<NetworkModel>(); // return null
+ }
+}
+
+namespace extras
+{
+
+bool check_stoichiometry(const Species& sp,
+ const std::map<Species, Integer>& max_stoich)
+{
+ for (std::map<Species, Integer>::const_iterator i(max_stoich.begin());
+ i != max_stoich.end(); ++i)
+ {
+ if ((*i).first.count(sp) > (*i).second)
+ {
+ return false;
+ }
+ }
+ return true;
+}
+
+bool check_stoichiometry(const ReactionRule& rr,
+ const std::map<Species, Integer>& max_stoich)
+{
+ for (ReactionRule::product_container_type::const_iterator
+ i(rr.products().begin()); i != rr.products().end(); ++i)
+ {
+ if (!check_stoichiometry(*i, max_stoich))
+ {
+ return false;
+ }
+ }
+ return true;
+}
+
+void __add_reaction_rules(
+ const std::vector<ReactionRule>& reaction_rules,
+ std::vector<ReactionRule>& reactions, std::vector<Species>& newseeds,
+ const std::vector<Species>& seeds,
+ const std::map<Species, Integer>& max_stoich)
+{
+ for (std::vector<ReactionRule>::const_iterator i(reaction_rules.begin());
+ i != reaction_rules.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+ if (!check_stoichiometry(rr, max_stoich))
+ {
+ continue;
+ }
+
+ reactions.push_back(rr);
+
+ for (ReactionRule::product_container_type::const_iterator
+ j(rr.products().begin()); j != rr.products().end(); ++j)
+ {
+ const Species sp(format_species(*j));
+ if (std::find(newseeds.begin(), newseeds.end(), sp)
+ == newseeds.end()
+ && std::find(seeds.begin(), seeds.end(), sp)
+ == seeds.end())
+ {
+ newseeds.push_back(sp);
+ }
+ }
+ }
+}
+
+void __generate_recurse(
+ const NetfreeModel& nfm, std::vector<ReactionRule>& reactions,
+ std::vector<Species>& seeds1, std::vector<Species>& seeds2,
+ const std::map<Species, Integer>& max_stoich)
+{
+ std::vector<Species> newseeds;
+ seeds2.insert(seeds2.begin(), seeds1.begin(), seeds1.end());
+
+ for (NetfreeModel::reaction_rule_container_type::const_iterator
+ i(nfm.reaction_rules().begin()); i != nfm.reaction_rules().end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+
+ switch (rr.reactants().size())
+ {
+ case 0:
+ continue;
+ case 1:
+ for (std::vector<Species>::const_iterator j(seeds1.begin());
+ j != seeds1.end(); ++j)
+ {
+ ReactionRule::reactant_container_type reactants(1);
+ reactants[0] = *j;
+ __add_reaction_rules(
+ rr.generate(reactants), reactions, newseeds, seeds2, max_stoich);
+ }
+ break;
+ case 2:
+ for (std::vector<Species>::const_iterator j(seeds1.begin());
+ j != seeds1.end(); ++j)
+ {
+ const std::vector<Species>::const_iterator start(
+ seeds2.begin()
+ + std::distance<std::vector<Species>::const_iterator>(
+ seeds1.begin(), j));
+ for (std::vector<Species>::const_iterator
+ k(start); k != seeds2.end(); ++k)
+ {
+ __add_reaction_rules(
+ generate_reaction_rules(rr, *j, *k),
+ reactions, newseeds, seeds2, max_stoich);
+ }
+ }
+ break;
+ default:
+ throw NotImplemented(
+ "No reaction rule with more than two reactants is accepted.");
+ }
+ }
+
+ seeds1.swap(newseeds);
+}
+
+std::pair<boost::shared_ptr<NetworkModel>, bool> generate_network_from_netfree_model(
+ const NetfreeModel& nfm, const std::vector<Species>& seeds, const Integer max_itr,
+ const std::map<Species, Integer>& max_stoich)
+{
+ std::vector<ReactionRule> reactions;
+ std::vector<Species> seeds1(seeds);
+ std::vector<Species> seeds2;
+
+ for (NetfreeModel::reaction_rule_container_type::const_iterator
+ i(nfm.reaction_rules().begin()); i != nfm.reaction_rules().end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+ if (rr.reactants().size() == 0 && check_stoichiometry(rr, max_stoich))
+ {
+ reactions.push_back(rr);
+ for (ReactionRule::product_container_type::const_iterator
+ j(rr.products().begin()); j != rr.products().end(); ++j)
+ {
+ const Species sp(format_species(*j));
+ if (std::find(seeds1.begin(), seeds1.end(), sp)
+ == seeds1.end())
+ {
+ seeds1.push_back(sp);
+ }
+ }
+ }
+ }
+
+ Integer cnt(0);
+ while (seeds1.size() > 0 && cnt < max_itr)
+ {
+ __generate_recurse(nfm, reactions, seeds1, seeds2, max_stoich);
+ cnt += 1;
+ }
+
+ bool is_completed;
+ if (seeds1.size() != 0)
+ {
+ is_completed = false;
+ seeds2.insert(seeds2.begin(), seeds1.begin(), seeds1.end());
+ }
+ else
+ {
+ is_completed = true;
+ }
+
+ boost::shared_ptr<NetworkModel> nwm(new NetworkModel());
+ for (std::vector<Species>::const_iterator i(seeds2.begin());
+ i != seeds2.end(); ++i)
+ {
+ (*nwm).add_species_attribute(nfm.apply_species_attributes(*i));
+ }
+ if (nfm.effective())
+ {
+ for (std::vector<ReactionRule>::const_iterator i(reactions.begin());
+ i != reactions.end(); ++i)
+ {
+ ReactionRule rr(format_reaction_rule(*i));
+ if (rr.reactants().size() == 2 && rr.reactants()[0] == rr.reactants()[1])
+ {
+ rr.set_k(rr.k() * 0.5);
+ }
+
+ (*nwm).add_reaction_rule(rr);
+ }
+ }
+ else
+ {
+ for (std::vector<ReactionRule>::const_iterator i(reactions.begin());
+ i != reactions.end(); ++i)
+ {
+ (*nwm).add_reaction_rule(format_reaction_rule(*i));
+ }
+ }
+ return std::make_pair(nwm, is_completed);
+}
+
+} // extras
+
+} // ecell4
diff --git a/ecell4/core/NetfreeModel.hpp b/ecell4/core/NetfreeModel.hpp
new file mode 100644
index 0000000..7102a85
--- /dev/null
+++ b/ecell4/core/NetfreeModel.hpp
@@ -0,0 +1,148 @@
+#ifndef __ECELL4_NETFREE_MODEL_HPP
+#define __ECELL4_NETFREE_MODEL_HPP
+
+// #include "get_mapper_mf.hpp"
+
+#include <map>
+#include <set>
+#include <algorithm>
+#include <iterator>
+#include <boost/shared_ptr.hpp>
+
+#include "types.hpp"
+#include "Species.hpp"
+#include "ReactionRule.hpp"
+#include "Model.hpp"
+
+#include "Context.hpp"
+#include "NetworkModel.hpp"
+
+
+namespace ecell4
+{
+
+class NetfreeModel
+ : public Model
+{
+public:
+
+ typedef Model base_type;
+ typedef base_type::species_container_type species_container_type;
+ typedef base_type::reaction_rule_container_type reaction_rule_container_type;
+
+public:
+
+ NetfreeModel()
+ : base_type(), species_attributes_(), reaction_rules_(), effective_(false)
+ {
+ ;
+ }
+
+ virtual ~NetfreeModel()
+ {
+ ;
+ }
+
+ // ModelTraits
+
+ std::vector<ReactionRule> query_reaction_rules(const Species& sp) const;
+ std::vector<ReactionRule> query_reaction_rules(
+ const Species& sp1, const Species& sp2) const;
+
+ std::vector<ReactionRule> query_reaction_rules(
+ const std::vector<Species>& splist, const std::vector<Species>::size_type n) const;
+
+ inline std::vector<ReactionRule> query_reaction_rules(
+ const std::vector<Species>& reactants) const
+ {
+ return this->query_reaction_rules(reactants, reactants.size());
+ }
+
+ Integer apply(const Species& pttrn, const Species& sp) const;
+ std::vector<ReactionRule> apply(
+ const ReactionRule& rr,
+ const ReactionRule::reactant_container_type& reactants) const;
+
+ Species apply_species_attributes(const Species& sp) const
+ {
+ for (species_container_type::const_iterator
+ i(species_attributes_.begin()); i != species_attributes_.end(); ++i)
+ {
+ if (spmatch(*i, sp))
+ {
+ Species retval(sp);
+ retval.set_attributes(*i);
+ return retval;
+ }
+ }
+ return sp;
+ }
+
+ // NetfreeModelTraits
+
+ void add_species_attribute(const Species& sp);
+ bool has_species_attribute(const Species& sp) const;
+ bool has_species_attribute_exact(const Species& sp) const;
+ void remove_species_attribute(const Species& sp);
+
+ void add_reaction_rule(const ReactionRule& rr);
+ void remove_reaction_rule(const ReactionRule& rr);
+ bool has_reaction_rule(const ReactionRule& rr) const;
+
+ // Optional functions
+
+ const reaction_rule_container_type& reaction_rules() const
+ {
+ return reaction_rules_;
+ }
+
+ const species_container_type& species_attributes() const
+ {
+ return species_attributes_;
+ }
+
+ boost::shared_ptr<Model> expand(
+ const std::vector<Species>& sp, const Integer max_itr,
+ const std::map<Species, Integer>& max_stoich) const;
+ boost::shared_ptr<Model> expand(
+ const std::vector<Species>& sp, const Integer max_itr) const;
+ boost::shared_ptr<Model> expand(const std::vector<Species>& sp) const;
+
+ void set_effective(const bool effective)
+ {
+ effective_ = effective;
+ }
+
+ const bool effective() const
+ {
+ return effective_;
+ }
+
+protected:
+
+ species_container_type species_attributes_;
+ reaction_rule_container_type reaction_rules_;
+
+ bool effective_;
+};
+
+namespace extras
+{
+
+std::pair<boost::shared_ptr<NetworkModel>, bool> generate_network_from_netfree_model(
+ const NetfreeModel& nfm, const std::vector<Species>& seeds, const Integer max_itr,
+ const std::map<Species, Integer>& max_stoich);
+
+inline std::pair<boost::shared_ptr<NetworkModel>, bool> generate_network_from_netfree_model(
+ const NetfreeModel& nfm, const std::vector<Species>& seeds, const Integer max_itr)
+{
+ const std::map<Species, Integer> max_stoich;
+ return generate_network_from_netfree_model(
+ nfm, seeds, max_itr, max_stoich);
+}
+
+} // extras
+
+} // ecell4
+
+#endif /* __ECELL4_NETFREE_MODEL_HPP */
diff --git a/ecell4/core/NetworkModel.cpp b/ecell4/core/NetworkModel.cpp
new file mode 100644
index 0000000..0ff85dd
--- /dev/null
+++ b/ecell4/core/NetworkModel.cpp
@@ -0,0 +1,258 @@
+#include <algorithm>
+
+#include "exceptions.hpp"
+#include "NetworkModel.hpp"
+
+
+namespace ecell4
+{
+
+std::vector<ReactionRule> NetworkModel::query_reaction_rules(
+ const Species& sp) const
+{
+ first_order_reaction_rules_map_type::const_iterator
+ i(first_order_reaction_rules_map_.find(sp.serial()));
+
+ std::vector<ReactionRule> retval;
+ if (i != first_order_reaction_rules_map_.end())
+ {
+ retval.reserve((*i).second.size());
+ for (first_order_reaction_rules_map_type::mapped_type::const_iterator
+ j((*i).second.begin()); j != (*i).second.end(); ++j)
+ {
+ retval.push_back(reaction_rules_[*j]);
+ }
+ }
+ return retval;
+}
+
+std::vector<ReactionRule> NetworkModel::query_reaction_rules(
+ const Species& sp1, const Species& sp2) const
+{
+ std::vector<ReactionRule> retval;
+ const std::pair<Species::serial_type, Species::serial_type>
+ key(sp1.serial() < sp2.serial()?
+ std::make_pair(sp1.serial(), sp2.serial()):
+ std::make_pair(sp2.serial(), sp1.serial()));
+
+ second_order_reaction_rules_map_type::const_iterator
+ i(second_order_reaction_rules_map_.find(key));
+ if (i != second_order_reaction_rules_map_.end())
+ {
+ retval.reserve((*i).second.size());
+ for (second_order_reaction_rules_map_type::mapped_type::const_iterator
+ j((*i).second.begin()); j != (*i).second.end(); ++j)
+ {
+ retval.push_back(reaction_rules_[*j]);
+ }
+ }
+ return retval;
+}
+
+Integer NetworkModel::apply(const Species& pttrn, const Species& sp) const
+{
+ return (pttrn == sp ? 1 : 0);
+}
+
+std::vector<ReactionRule> NetworkModel::apply(
+ const ReactionRule& rr, const ReactionRule::reactant_container_type& reactants) const
+{
+ if (rr.reactants().size() != reactants.size())
+ {
+ return std::vector<ReactionRule>();
+ }
+
+ ReactionRule::reactant_container_type::const_iterator
+ i(rr.reactants().begin()), j(reactants.begin());
+ for (; i != rr.reactants().end(); ++i, ++j)
+ {
+ if (*i != *j)
+ {
+ return std::vector<ReactionRule>();
+ }
+ }
+ return std::vector<ReactionRule>(1, rr);
+}
+
+void NetworkModel::add_species_attribute(const Species& sp)
+{
+ if (has_species_attribute(sp))
+ {
+ throw AlreadyExists("species already exists");
+ }
+ species_attributes_.push_back(sp);
+}
+
+void NetworkModel::remove_species_attribute(const Species& sp)
+{
+ species_container_type::iterator i(
+ std::find(species_attributes_.begin(), species_attributes_.end(), sp));
+ if (i == species_attributes_.end())
+ {
+ std::ostringstream message;
+ message << "Speices [" << sp.serial() << "] not found";
+ throw NotFound(message.str()); // use boost::format if it's allowed
+ }
+ species_attributes_.erase(i);
+}
+
+bool NetworkModel::has_species_attribute(const Species& sp) const
+{
+ species_container_type::const_iterator i(
+ std::find(species_attributes_.begin(), species_attributes_.end(), sp));
+ return (i != species_attributes_.end());
+}
+
+void NetworkModel::add_reaction_rule(const ReactionRule& rr)
+{
+ reaction_rule_container_type::iterator
+ i(std::find(reaction_rules_.begin(), reaction_rules_.end(), rr));
+ if (i != reaction_rules_.end())
+ {
+ // throw AlreadyExists("reaction rule already exists");
+ // std::cerr << "WARN: reaction rule ["
+ // << rr.as_string() << "] already exists." << std::endl;
+ (*i).set_k((*i).k() + rr.k());
+ return;
+ }
+
+ const reaction_rule_container_type::size_type idx(reaction_rules_.size());
+ reaction_rules_.push_back(rr);
+
+ if (rr.reactants().size() == 1)
+ {
+ first_order_reaction_rules_map_[rr.reactants()[0].serial()].push_back(idx);
+ }
+ else if (rr.reactants().size() == 2)
+ {
+ const Species::serial_type
+ serial1(rr.reactants()[0].serial()),
+ serial2(rr.reactants()[1].serial());
+ const std::pair<Species::serial_type, Species::serial_type>
+ key(serial1 < serial2?
+ std::make_pair(serial1, serial2):
+ std::make_pair(serial2, serial1));
+ second_order_reaction_rules_map_[key].push_back(idx);
+ }
+ else
+ {
+ ;
+ }
+}
+
+void NetworkModel::remove_reaction_rule(const ReactionRule& rr)
+{
+ reaction_rule_container_type::iterator
+ i(std::find(reaction_rules_.begin(), reaction_rules_.end(), rr));
+ if (i == reaction_rules_.end())
+ {
+ throw NotFound("reaction rule not found");
+ }
+
+ reaction_rule_container_type::size_type const
+ idx(i - reaction_rules_.begin()), last_idx(reaction_rules_.size() - 1);
+ if (rr.reactants().size() == 1)
+ {
+ first_order_reaction_rules_map_type::iterator
+ j(first_order_reaction_rules_map_.find(rr.reactants()[0].serial()));
+ if (j == first_order_reaction_rules_map_.end())
+ {
+ throw IllegalState("no corresponding map key found");
+ }
+
+ first_order_reaction_rules_map_type::mapped_type::iterator
+ k(std::remove((*j).second.begin(), (*j).second.end(), idx));
+ if (k == (*j).second.end())
+ {
+ throw IllegalState("no corresponding map value found");
+ }
+ else
+ {
+ (*j).second.erase(k, (*j).second.end());
+ }
+ }
+ else if (rr.reactants().size() == 2)
+ {
+ second_order_reaction_rules_map_type::iterator
+ j(second_order_reaction_rules_map_.find(std::make_pair(
+ rr.reactants()[0].serial(), rr.reactants()[1].serial())));
+ if (j == second_order_reaction_rules_map_.end())
+ {
+ throw IllegalState("no corresponding map key found");
+ }
+
+ second_order_reaction_rules_map_type::mapped_type::iterator
+ k(std::remove((*j).second.begin(), (*j).second.end(), idx));
+ if (k == (*j).second.end())
+ {
+ throw IllegalState("no corresponding map value found");
+ }
+ else
+ {
+ (*j).second.erase(k, (*j).second.end());
+ }
+ }
+
+ if (idx < last_idx)
+ {
+ reaction_rule_container_type::value_type const
+ last_value(reaction_rules_[last_idx]);
+ (*i) = last_value;
+
+ if (last_value.reactants().size() == 1)
+ {
+ first_order_reaction_rules_map_type::iterator
+ j(first_order_reaction_rules_map_.find(
+ last_value.reactants()[0].serial()));
+ if (j == first_order_reaction_rules_map_.end())
+ {
+ throw IllegalState("no corresponding map key for the last found");
+ }
+
+ first_order_reaction_rules_map_type::mapped_type::iterator
+ k(std::remove((*j).second.begin(), (*j).second.end(), last_idx));
+ if (k == (*j).second.end())
+ {
+ throw IllegalState("no corresponding map value found");
+ }
+ else
+ {
+ (*j).second.erase(k, (*j).second.end());
+ }
+ (*j).second.push_back(idx);
+ }
+ else if (last_value.reactants().size() == 2)
+ {
+ second_order_reaction_rules_map_type::iterator
+ j(second_order_reaction_rules_map_.find(std::make_pair(
+ last_value.reactants()[0].serial(),
+ last_value.reactants()[1].serial())));
+ if (j == second_order_reaction_rules_map_.end())
+ {
+ throw IllegalState("no corresponding map key for the last found");
+ }
+ second_order_reaction_rules_map_type::mapped_type::iterator
+ k(std::remove((*j).second.begin(), (*j).second.end(), last_idx));
+ if (k == (*j).second.end())
+ {
+ throw IllegalState("no corresponding map value found");
+ }
+ else
+ {
+ (*j).second.erase(k, (*j).second.end());
+ }
+ (*j).second.push_back(idx);
+ }
+ }
+
+ reaction_rules_.pop_back();
+}
+
+bool NetworkModel::has_reaction_rule(const ReactionRule& rr) const
+{
+ reaction_rule_container_type::const_iterator
+ i(std::find(reaction_rules_.begin(), reaction_rules_.end(), rr));
+ return (i != reaction_rules_.end());
+}
+
+} // ecell4
diff --git a/ecell4/core/NetworkModel.hpp b/ecell4/core/NetworkModel.hpp
new file mode 100644
index 0000000..217aa5a
--- /dev/null
+++ b/ecell4/core/NetworkModel.hpp
@@ -0,0 +1,137 @@
+#ifndef __ECELL4_NETWORK_MODEL_HPP
+#define __ECELL4_NETWORK_MODEL_HPP
+
+// #include "get_mapper_mf.hpp"
+
+#include <map>
+#include <set>
+#include <algorithm>
+#include <iterator>
+#include <boost/shared_ptr.hpp>
+
+#include "types.hpp"
+#include "Species.hpp"
+#include "ReactionRule.hpp"
+#include "Model.hpp"
+
+#include "Context.hpp"
+
+
+namespace ecell4
+{
+
+class NetworkModel
+ : public Model
+{
+public:
+
+ typedef Model base_type;
+ typedef base_type::species_container_type species_container_type;
+ typedef base_type::reaction_rule_container_type reaction_rule_container_type;
+
+protected:
+
+ typedef std::map<Species::serial_type,
+ std::vector<reaction_rule_container_type::size_type> >
+ first_order_reaction_rules_map_type;
+ typedef std::map<std::pair<Species::serial_type, Species::serial_type>,
+ std::vector<reaction_rule_container_type::size_type> >
+ second_order_reaction_rules_map_type;
+
+public:
+
+ NetworkModel()
+ : base_type(), species_attributes_(), reaction_rules_(),
+ first_order_reaction_rules_map_(), second_order_reaction_rules_map_()
+ {
+ ;
+ }
+
+ virtual ~NetworkModel()
+ {
+ ;
+ }
+
+ // ModelTraits
+
+ std::vector<ReactionRule> query_reaction_rules(const Species& sp) const;
+ std::vector<ReactionRule> query_reaction_rules(
+ const Species& sp1, const Species& sp2) const;
+
+ Integer apply(const Species& pttrn, const Species& sp) const;
+ std::vector<ReactionRule> apply(
+ const ReactionRule& rr,
+ const ReactionRule::reactant_container_type& reactants) const;
+
+ Species apply_species_attributes(const Species& sp) const
+ {
+ for (species_container_type::const_iterator
+ i(species_attributes_.begin()); i != species_attributes_.end(); ++i)
+ {
+ if (sp == *i)
+ {
+ Species retval(sp);
+ retval.set_attributes(*i);
+ return retval;
+ }
+ }
+ return sp;
+ }
+
+ boost::shared_ptr<Model> expand(
+ const std::vector<Species>& sp, const Integer max_itr,
+ const std::map<Species, Integer>& max_stoich) const
+ {
+ return boost::shared_ptr<Model>(new NetworkModel(*this));
+ }
+
+ boost::shared_ptr<Model> expand(
+ const std::vector<Species>& sp, const Integer max_itr) const
+ {
+ return boost::shared_ptr<Model>(new NetworkModel(*this));
+ }
+
+ boost::shared_ptr<Model> expand(const std::vector<Species>& sp) const
+ {
+ return boost::shared_ptr<Model>(new NetworkModel(*this));
+ }
+
+ // NetworkModelTraits
+
+ bool is_static() const
+ {
+ return true;
+ }
+
+ void add_species_attribute(const Species& sp);
+ bool has_species_attribute(const Species& sp) const;
+ void remove_species_attribute(const Species& sp);
+
+ void add_reaction_rule(const ReactionRule& rr);
+ void remove_reaction_rule(const ReactionRule& rr);
+ bool has_reaction_rule(const ReactionRule& rr) const;
+
+ // Optional functions
+
+ const reaction_rule_container_type& reaction_rules() const
+ {
+ return reaction_rules_;
+ }
+
+ const species_container_type& species_attributes() const
+ {
+ return species_attributes_;
+ }
+
+protected:
+
+ species_container_type species_attributes_;
+ reaction_rule_container_type reaction_rules_;
+
+ first_order_reaction_rules_map_type first_order_reaction_rules_map_;
+ second_order_reaction_rules_map_type second_order_reaction_rules_map_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_NETWORK_MODEL_HPP */
diff --git a/ecell4/core/OffLatticeSpace.cpp b/ecell4/core/OffLatticeSpace.cpp
new file mode 100644
index 0000000..b8388c3
--- /dev/null
+++ b/ecell4/core/OffLatticeSpace.cpp
@@ -0,0 +1,476 @@
+#include <algorithm>
+#include "Context.hpp"
+#include "OffLatticeSpace.hpp"
+
+namespace ecell4 {
+
+OffLatticeSpace::OffLatticeSpace(const Real& voxel_radius)
+ : base_type(voxel_radius), voxels_(), positions_(), adjoinings_(),
+ vacant_(&(VacantType::getInstance()))
+{
+}
+
+OffLatticeSpace::OffLatticeSpace(
+ const Real& voxel_radius,
+ const position_container& positions,
+ const coordinate_pair_list_type& adjoining_pairs)
+ : base_type(voxel_radius), voxels_(), positions_(), adjoinings_(),
+ vacant_(&(VacantType::getInstance()))
+{
+ reset(positions, adjoining_pairs);
+}
+
+OffLatticeSpace::~OffLatticeSpace() {}
+
+void OffLatticeSpace::reset(
+ const position_container& positions,
+ const coordinate_pair_list_type& adjoining_pairs)
+{
+ voxels_.clear();
+ positions_.clear();
+ adjoinings_.clear();
+
+ const std::size_t size(positions.size());
+
+ voxels_.resize(size, vacant_);
+ positions_.resize(size);
+ adjoinings_.resize(size);
+
+ std::copy(positions.begin(), positions.end(), positions_.begin());
+
+ for (coordinate_pair_list_type::const_iterator itr(adjoining_pairs.begin());
+ itr != adjoining_pairs.end(); ++itr)
+ {
+ const coordinate_type coord0((*itr).first);
+ const coordinate_type coord1((*itr).second);
+
+ if (is_in_range(coord0) && is_in_range(coord1))
+ {
+ adjoinings_.at(coord0).push_back(coord1);
+ adjoinings_.at(coord1).push_back(coord0);
+ }
+ else
+ {
+ throw IllegalState("A given pair is invalid.");
+ }
+ }
+}
+
+bool OffLatticeSpace::is_in_range(const coordinate_type& coord) const
+{
+ return 0 <= coord && coord < voxels_.size();
+}
+
+VoxelPool* OffLatticeSpace::get_voxel_pool(const Voxel& v)
+{
+ const Species& sp(v.species());
+
+ {
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ }
+
+ {
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ }
+
+ // Create a new molecular pool
+
+ const bool suc = make_molecular_pool(sp, v.radius(), v.D(), v.loc());
+ if (!suc)
+ {
+ throw IllegalState("never reach here");
+ }
+
+ molecule_pool_map_type::iterator i = molecule_pools_.find(sp);
+ if (i == molecule_pools_.end())
+ {
+ throw IllegalState("never reach here");
+ }
+ return (*i).second.get(); // upcast
+}
+
+OffLatticeSpace::coordinate_type
+OffLatticeSpace::get_coord(const ParticleID& pid) const
+{
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ for (MoleculePool::const_iterator vitr(vp->begin());
+ vitr != vp->end(); ++vitr)
+ {
+ if ((*vitr).pid == pid)
+ {
+ return (*vitr).coordinate;
+ }
+ }
+ }
+ // throw NotFound("A corresponding particle is not found");
+ return -1;
+}
+
+bool OffLatticeSpace::make_molecular_pool(
+ const Species& sp, Real radius, Real D, const std::string loc)
+{
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return false;
+ }
+ else if (voxel_pools_.find(sp) != voxel_pools_.end())
+ {
+ throw IllegalState(
+ "The given species is already assigned to the VoxelPool with no voxels.");
+ }
+
+ VoxelPool* location;
+ if (loc == "")
+ {
+ location = vacant_;
+ }
+ else
+ {
+ const Species locsp(loc);
+ try
+ {
+ location = find_voxel_pool(locsp);
+ }
+ catch (const NotFound& err)
+ {
+ // XXX: A VoxelPool for the structure (location) must be allocated
+ // XXX: before the allocation of a Species on the structure.
+ // XXX: The VoxelPool cannot be automatically allocated at the time
+ // XXX: because its MoleculeInfo is unknown.
+ // XXX: LatticeSpaceVectorImpl::load will raise a problem about this issue.
+ // XXX: In this implementation, the VoxelPool for a structure is
+ // XXX: created with default arguments.
+ boost::shared_ptr<MoleculePool>
+ locmt(new MolecularType(locsp, vacant_, voxel_radius_, 0));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ locval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(locsp, locmt)));
+ if (!locval.second)
+ {
+ throw AlreadyExists(
+ "never reach here. find_voxel_pool seems wrong.");
+ }
+ location = (*locval.first).second.get();
+ }
+ }
+
+ boost::shared_ptr<MoleculePool>
+ vp(new MolecularType(sp, location, radius, D));
+ std::pair<molecule_pool_map_type::iterator, bool>
+ retval(molecule_pools_.insert(
+ molecule_pool_map_type::value_type(sp, vp)));
+ if (!retval.second)
+ {
+ throw AlreadyExists("never reach here.");
+ }
+ return retval.second;
+}
+
+Integer OffLatticeSpace::count_voxels(const boost::shared_ptr<VoxelPool>& vp) const
+{
+ return static_cast<Integer>(std::count(voxels_.begin(), voxels_.end(), vp.get()));
+}
+
+
+/*
+ * public functions
+ */
+
+// Same as LatticeSpaceVectorImpl
+std::pair<ParticleID, Voxel>
+OffLatticeSpace::get_voxel_at(const coordinate_type& coord) const
+{
+ const VoxelPool* vp(voxels_.at(coord));
+ const std::string loc(vp->is_vacant() || vp->location()->is_vacant() ?
+ "" : vp->location()->species().serial());
+ return std::make_pair(vp->get_particle_id(coord),
+ Voxel(vp->species(), coord, vp->radius(), vp->D(), loc));
+}
+
+// Same as LatticeSpaceVectorImpl
+const Particle OffLatticeSpace::particle_at(const coordinate_type& coord) const
+{
+ const VoxelPool* vp(voxels_.at(coord));
+ return Particle(
+ vp->species(),
+ coordinate2position(coord),
+ vp->radius(), vp->D());
+}
+
+// Same as LatticeSpaceVectorImpl
+bool OffLatticeSpace::update_voxel(const ParticleID& pid, const Voxel& v)
+{
+ const coordinate_type& to_coord(v.coordinate());
+ if (!is_in_range(to_coord))
+ throw NotSupported("Out of bounds");
+
+ VoxelPool* new_vp(get_voxel_pool(v)); //XXX: need MoleculeInfo
+ VoxelPool* dest_vp(get_voxel_pool_at(to_coord));
+
+ if (dest_vp != new_vp->location())
+ {
+ throw NotSupported(
+ "Mismatch in the location. Failed to place '"
+ + new_vp->species().serial() + "' to '"
+ + dest_vp->species().serial() + "'.");
+ }
+
+ const coordinate_type from_coord(pid != ParticleID() ? get_coord(pid) : -1);
+ if (from_coord != -1)
+ {
+ // move
+ VoxelPool* src_vp(voxels_.at(from_coord));
+ src_vp->remove_voxel_if_exists(from_coord);
+
+ //XXX: use location?
+ dest_vp->replace_voxel(to_coord, from_coord);
+ voxel_container::iterator from_itr(voxels_.begin() + from_coord);
+ (*from_itr) = dest_vp;
+
+ new_vp->add_voxel(coordinate_id_pair_type(pid, to_coord));
+ voxel_container::iterator to_itr(voxels_.begin() + to_coord);
+ (*to_itr) = new_vp;
+ return false;
+ }
+
+ // new
+ dest_vp->remove_voxel_if_exists(to_coord);
+
+ new_vp->add_voxel(coordinate_id_pair_type(pid, to_coord));
+ voxel_container::iterator to_itr(voxels_.begin() + to_coord);
+ (*to_itr) = new_vp;
+ return true;
+}
+// Same as LatticeSpaceVectorImpl
+bool OffLatticeSpace::remove_voxel(const ParticleID& pid)
+{
+ for (molecule_pool_map_type::iterator i(molecule_pools_.begin());
+ i != molecule_pools_.end(); ++i)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*i).second);
+ MoleculePool::const_iterator j(vp->find(pid));
+ if (j != vp->end())
+ {
+ const coordinate_type coord((*j).coordinate);
+ if (!vp->remove_voxel_if_exists(coord))
+ {
+ return false;
+ }
+
+ voxel_container::iterator itr(voxels_.begin() + coord);
+ (*itr) = vp->location();
+ vp->location()->add_voxel(
+ coordinate_id_pair_type(ParticleID(), coord));
+ return true;
+ }
+ }
+ return false;
+}
+
+// Same as LatticeSpaceVectorImpl
+bool OffLatticeSpace::remove_voxel(const coordinate_type& coord)
+{
+ voxel_container::iterator itr(voxels_.begin() + coord);
+ VoxelPool* vp(*itr);
+ if (vp->is_vacant())
+ {
+ return false;
+ }
+ if (vp->remove_voxel_if_exists(coord))
+ {
+ (*itr) = vp->location();
+ vp->location()->add_voxel(
+ coordinate_id_pair_type(ParticleID(), coord));
+ return true;
+ }
+ return false;
+}
+
+bool OffLatticeSpace::can_move(const coordinate_type& src, const coordinate_type& dest) const
+{
+ if (src == dest) return false;
+
+ const VoxelPool* src_vp(voxels_.at(src));
+ if (src_vp->is_vacant()) return false;
+
+ VoxelPool* dest_vp(voxels_.at(dest));
+
+ return (voxels_.at(dest) == src_vp->location());
+}
+
+bool OffLatticeSpace::move(const coordinate_type& src, const coordinate_type& dest,
+ const std::size_t candidate)
+{
+ if (src == dest) return false;
+
+ VoxelPool* src_vp(voxels_.at(src));
+ if (src_vp->is_vacant()) return true;
+
+ VoxelPool* dest_vp(voxels_.at(dest));
+ if (dest_vp != src_vp->location()) return false;
+
+ src_vp->replace_voxel(src, dest, candidate);
+ voxel_container::iterator src_itr(voxels_.begin() + src);
+ (*src_itr) = dest_vp;
+
+ dest_vp->replace_voxel(dest, src);
+ voxel_container::iterator dest_itr(voxels_.begin() + dest);
+ (*dest_itr) = src_vp;
+
+ return true;
+}
+
+std::pair<OffLatticeSpace::coordinate_type, bool>
+OffLatticeSpace::move_to_neighbor(
+ VoxelPool* const& src_vp, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand)
+{
+ const coordinate_type src(info.coordinate);
+ coordinate_type dest(get_neighbor(src, nrand));
+
+ VoxelPool* dest_vp(voxels_.at(dest));
+
+ if (dest_vp != loc)
+ return std::make_pair(dest, false);
+
+ voxels_.at(src) = loc; // == dest_vp
+ voxels_.at(dest) = src_vp;
+
+ src_vp->replace_voxel(src, dest);
+ dest_vp->replace_voxel(dest, src);
+ return std::make_pair(dest, true);
+}
+
+// Same as LatticeSpaceVectorImpl
+VoxelPool* OffLatticeSpace::get_voxel_pool_at(const coordinate_type& coord) const
+{
+ return voxels_.at(coord);
+}
+
+// Same as LatticeSpaceVectorImpl
+bool OffLatticeSpace::on_structure(const Voxel& v)
+{
+ return voxels_.at(v.coordinate()) != get_voxel_pool(v)->location();
+}
+
+OffLatticeSpace::coordinate_type OffLatticeSpace::inner2coordinate(const coordinate_type inner) const
+{
+ throw NotSupported("OffLatticeSpace::inner2coordinate() is not supported.");
+}
+
+Real3 OffLatticeSpace::coordinate2position(const coordinate_type& coord) const
+{
+ return positions_.at(coord);
+}
+
+OffLatticeSpace::coordinate_type
+OffLatticeSpace::position2coordinate(const Real3& pos) const
+{
+ coordinate_type coordinate(0);
+ Real shortest_length = length(positions_.at(0) - pos);
+
+ for (coordinate_type coord(1); coord < size(); ++coord)
+ {
+ const Real len(length(positions_.at(coord) - pos));
+ if (len < shortest_length)
+ {
+ coordinate = coord;
+ shortest_length = len;
+ }
+ }
+
+ return coordinate;
+}
+
+Integer OffLatticeSpace::num_neighbors(const coordinate_type& coord) const
+{
+ return adjoinings_.at(coord).size();
+}
+
+// the second argument should be RandomNumberGenerator rather than Integer.
+OffLatticeSpace::coordinate_type
+OffLatticeSpace::get_neighbor(const coordinate_type& coord, const Integer& nrand) const
+{
+ return adjoinings_.at(coord).at(nrand);
+}
+
+OffLatticeSpace::coordinate_type
+OffLatticeSpace::get_neighbor_boundary(const coordinate_type& coord, const Integer& nrand) const
+{
+ return get_neighbor(coord, nrand);
+}
+
+Integer OffLatticeSpace::num_molecules(const Species& sp) const
+{
+ Integer count(0);
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ const Integer cnt(sexp.count((*itr).first));
+ if (cnt > 0)
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ count += count_voxels(vp) * cnt;
+ }
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const Integer cnt(sexp.count((*itr).first));
+ if (cnt > 0)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size() * cnt;
+ }
+ }
+ return count;
+}
+
+Real3 OffLatticeSpace::actual_lengths() const
+{
+ throw NotSupported("OffLatticeSpace::actual_lengths() is not supported.");
+}
+
+Integer OffLatticeSpace::size() const
+{
+ return voxels_.size();
+}
+
+Integer3 OffLatticeSpace::shape() const
+{
+ throw NotSupported("OffLatticeSpace::shape() is not supported.");
+}
+
+Integer OffLatticeSpace::inner_size() const
+{
+ return size();
+}
+
+#ifdef WITH_HDF5
+void OffLatticeSpace::save_hdf5(H5::Group* root) const
+{
+ throw NotSupported("OffLatticeSpace::save_hdf5 is not supported yet.");
+}
+
+void OffLatticeSpace::load_hdf5(const H5::Group& root)
+{
+ throw NotSupported("OffLatticeSpace::load_hdf5 is not supported yet.");
+}
+#endif
+
+} // ecell4
diff --git a/ecell4/core/OffLatticeSpace.hpp b/ecell4/core/OffLatticeSpace.hpp
new file mode 100644
index 0000000..020314c
--- /dev/null
+++ b/ecell4/core/OffLatticeSpace.hpp
@@ -0,0 +1,102 @@
+#ifndef __ECELL4_OFFLATTICE_SPACE_HPP
+#define __ECELL4_OFFLATTICE_SPACE_HPP
+
+#include "VoxelSpaceBase.hpp"
+
+namespace ecell4
+{
+
+class OffLatticeSpace : public VoxelSpaceBase
+{
+protected:
+
+ typedef VoxelSpaceBase base_type;
+ typedef std::vector<VoxelPool*> voxel_container;
+ typedef std::vector<std::vector<coordinate_type> > adjoining_container;
+
+public:
+ typedef std::pair<coordinate_type, coordinate_type> coordinate_pair_type;
+ typedef std::vector<Real3> position_container;
+ typedef std::vector<coordinate_pair_type> coordinate_pair_list_type;
+
+ OffLatticeSpace(const Real& voxel_radius);
+ OffLatticeSpace(const Real& voxel_radius,
+ const position_container& positions,
+ const coordinate_pair_list_type& adjoining_pairs);
+ virtual ~OffLatticeSpace();
+
+ virtual std::pair<ParticleID, Voxel> get_voxel_at(const coordinate_type& coord) const;
+
+ virtual const Particle particle_at(const coordinate_type& coord) const;
+
+ virtual bool update_voxel(const ParticleID& pid, const Voxel& v);
+ virtual bool remove_voxel(const ParticleID& pid);
+ virtual bool remove_voxel(const coordinate_type& coord);
+
+ virtual bool can_move(const coordinate_type& src,
+ const coordinate_type& dest) const;
+ virtual bool move(const coordinate_type& src,
+ const coordinate_type& dest,
+ const std::size_t candidate=0);
+ virtual std::pair<coordinate_type, bool> move_to_neighbor(
+ VoxelPool* const& from,
+ VoxelPool* const& loc,
+ coordinate_id_pair_type& info,
+ const Integer nrand);
+
+ virtual VoxelPool* get_voxel_pool_at(const coordinate_type& coord) const;
+
+ /*
+ * Structure
+ */
+ virtual bool on_structure(const Voxel& v);
+
+ virtual coordinate_type inner2coordinate(const coordinate_type inner) const;
+
+ virtual Real3 coordinate2position(const coordinate_type& coord) const;
+ virtual coordinate_type position2coordinate(const Real3& pos) const;
+
+ virtual Integer num_neighbors(const coordinate_type& coord) const;
+ virtual coordinate_type get_neighbor(const coordinate_type& coord,
+ const Integer& nrand) const;
+ virtual coordinate_type get_neighbor_boundary(const coordinate_type& coord,
+ const Integer& nrand) const;
+
+ virtual Integer num_molecules(const Species& sp) const;
+
+ virtual Real3 actual_lengths() const;
+
+ virtual Integer size() const;
+ virtual Integer3 shape() const;
+ virtual Integer inner_size() const;
+
+#ifdef WITH_HDF5
+ virtual void save_hdf5(H5::Group* root) const;
+ virtual void load_hdf5(const H5::Group& root);
+#endif
+
+protected:
+
+ void reset(const position_container& positions,
+ const coordinate_pair_list_type& adjoining_pairs);
+ bool is_in_range(const coordinate_type& coord) const;
+ VoxelPool* get_voxel_pool(const Voxel& v);
+ coordinate_type get_coord(const ParticleID& pid) const;
+ bool make_molecular_pool(const Species& sp,
+ Real radius,
+ Real D,
+ const std::string loc);
+ Integer count_voxels(const boost::shared_ptr<VoxelPool>& vp) const;
+
+protected:
+
+ voxel_container voxels_;
+ position_container positions_;
+ adjoining_container adjoinings_;
+
+ VoxelPool* vacant_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_OFFLATTICE_SPACE_HPP */
diff --git a/ecell4/core/Particle.hpp b/ecell4/core/Particle.hpp
new file mode 100644
index 0000000..26993a9
--- /dev/null
+++ b/ecell4/core/Particle.hpp
@@ -0,0 +1,171 @@
+#ifndef __ECELL4_PARTICLE_HPP
+#define __ECELL4_PARTICLE_HPP
+
+#include <map>
+
+#include <ecell4/core/config.h>
+
+#include "types.hpp"
+#include "Real3.hpp"
+#include "Species.hpp"
+#include "Identifier.hpp"
+
+#include "hash.hpp"
+
+namespace ecell4
+{
+
+class Particle;
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm, const Particle& p);
+
+class Particle
+{
+public:
+
+ typedef Real3 position_type;
+ typedef Real length_type;
+ typedef Real D_type;
+ typedef Species species_type;
+ typedef species_type::serial_type species_serial_type;
+
+public:
+
+ Particle()
+ {
+ ;
+ }
+
+ explicit Particle(
+ const Species& sp, const Real3& pos, const Real& radius,
+ const Real& D)
+ : species_(sp), position_(pos), radius_(radius), D_(D)
+ {
+ ;
+ }
+
+ Particle(
+ const species_serial_type& sid, const Real3& pos,
+ const Real& radius, const Real& D)
+ : species_(sid), position_(pos), radius_(radius), D_(D)
+ {
+ ;
+ }
+
+ Real3& position()
+ {
+ return position_;
+ }
+
+ const Real3& position() const
+ {
+ return position_;
+ }
+
+ Real& radius()
+ {
+ return radius_;
+ }
+
+ const Real& radius() const
+ {
+ return radius_;
+ }
+
+ Real& D()
+ {
+ return D_;
+ }
+
+ const Real& D() const
+ {
+ return D_;
+ }
+
+ Species& species()
+ {
+ return species_;
+ }
+
+ const Species& species() const
+ {
+ return species_;
+ }
+
+ Species::serial_type species_serial()
+ {
+ return species_.serial();
+ }
+
+ const Species::serial_type species_serial() const
+ {
+ return species_.serial();
+ }
+
+ inline Species::serial_type sid()
+ {
+ return species_serial();
+ }
+
+ inline const Species::serial_type sid() const
+ {
+ return species_serial();
+ }
+
+ bool operator==(Particle const& rhs) const
+ {
+ return (this->sid() == rhs.sid() &&
+ this->radius() == rhs.radius() &&
+ this->position() == rhs.position());
+ }
+
+ bool operator!=(Particle const& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ std::string show(int precision)
+ {
+ std::ostringstream strm;
+ strm.precision(precision);
+ strm << *this;
+ return strm.str();
+ }
+
+private:
+
+ Species species_;
+ Real3 position_;
+ Real radius_, D_;
+};
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm, const Particle& p)
+{
+ strm << "Particle(" << "{ " << p.position() << ", " << p.radius() << "}, " << ", D=" << p.D() << ", " << p.sid() << ")";
+ return strm;
+}
+
+} // ecell4
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<>
+struct hash<ecell4::Particle>
+{
+ typedef ecell4::Particle argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<argument_type::position_type>()(val.position()) ^
+ hash<argument_type::length_type>()(val.radius()) ^
+ hash<argument_type::D_type>()(val.D()) ^
+ // hash<argument_type::species_type>()(val.species());
+ hash<argument_type::species_serial_type>()(val.sid());
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+#endif /* __ECELL4_PARTICLE_HPP */
diff --git a/ecell4/core/ParticleSpace.cpp b/ecell4/core/ParticleSpace.cpp
new file mode 100644
index 0000000..28841e4
--- /dev/null
+++ b/ecell4/core/ParticleSpace.cpp
@@ -0,0 +1,233 @@
+#include <cmath>
+#include <stdexcept>
+
+#include "exceptions.hpp"
+#include "Context.hpp"
+#include "comparators.hpp"
+#include "ParticleSpace.hpp"
+
+
+namespace ecell4
+{
+
+Integer ParticleSpaceVectorImpl::num_particles() const
+{
+ return static_cast<Integer>(particles_.size());
+}
+
+Integer ParticleSpaceVectorImpl::num_particles(const Species& sp) const
+{
+ return static_cast<Integer>(list_particles(sp).size());
+}
+
+Integer ParticleSpaceVectorImpl::num_molecules(const Species& sp) const
+{
+ Integer retval(0);
+ SpeciesExpressionMatcher sexp(sp);
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ retval += sexp.count((*i).second.species());
+ }
+ return retval;
+}
+
+Integer ParticleSpaceVectorImpl::num_molecules_exact(const Species& sp) const
+{
+ return num_particles_exact(sp);
+}
+
+Integer ParticleSpaceVectorImpl::num_particles_exact(const Species& sp) const
+{
+ return static_cast<Integer>(list_particles_exact(sp).size());
+}
+
+bool ParticleSpaceVectorImpl::has_particle(const ParticleID& pid) const
+{
+ particle_map_type::const_iterator i(index_map_.find(pid));
+ return (i != index_map_.end());
+}
+
+/**
+ * update or add a particle.
+ * @return true if adding a new particle
+ */
+bool ParticleSpaceVectorImpl::update_particle(
+ const ParticleID& pid, const Particle& p)
+{
+ particle_map_type::const_iterator i(index_map_.find(pid));
+ if (i == index_map_.end())
+ {
+ particle_container_type::size_type idx(particles_.size());
+ index_map_[pid] = idx;
+ particles_.push_back(std::make_pair(pid, p));
+ return true;
+ }
+ else
+ {
+ particles_[(*i).second] = std::make_pair(pid, p);
+ return false;
+ }
+}
+
+void ParticleSpaceVectorImpl::remove_particle(const ParticleID& pid)
+{
+ particle_map_type::const_iterator i(index_map_.find(pid));
+ if (i == index_map_.end())
+ {
+ throw NotFound("particle not found");
+ }
+
+ particle_map_type::mapped_type
+ idx((*i).second),last_idx(particles_.size() - 1);
+ if (idx != last_idx)
+ {
+ const std::pair<ParticleID, Particle>& last(particles_[last_idx]);
+ particles_[idx] = last;
+ index_map_[last.first] = idx;
+ }
+
+ particles_.pop_back();
+ index_map_.erase((*i).first);
+}
+
+std::pair<ParticleID, Particle> ParticleSpaceVectorImpl::get_particle(
+ const ParticleID& pid) const
+{
+ particle_map_type::const_iterator i(index_map_.find(pid));
+ if (i == index_map_.end())
+ {
+ throw NotFound("particle not found");
+ }
+
+ return particles_[(*i).second];
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ParticleSpaceVectorImpl::list_particles() const
+{
+ return particles_;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ParticleSpaceVectorImpl::list_particles(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ if (sexp.match((*i).second.species()))
+ {
+ retval.push_back(*i);
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ParticleSpaceVectorImpl::list_particles_exact(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Particle> > retval;
+
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ if ((*i).second.species() == sp)
+ {
+ retval.push_back(*i);
+ }
+ }
+
+ return retval;
+}
+
+std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ParticleSpaceVectorImpl::list_particles_within_radius(
+ const Real3& pos, const Real& radius) const
+{
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> > retval;
+
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ const Real dist(distance((*i).second.position(), pos) - (*i).second.radius());
+ if (dist <= radius)
+ {
+ retval.push_back(std::make_pair(*i, dist));
+ }
+ }
+
+ std::sort(retval.begin(), retval.end(),
+ utils::pair_second_element_comparator<std::pair<ParticleID, Particle>, Real>());
+ return retval;
+}
+
+std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ParticleSpaceVectorImpl::list_particles_within_radius(
+ const Real3& pos, const Real& radius, const ParticleID& ignore) const
+{
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> > retval;
+
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ const Real dist(distance((*i).second.position(), pos) - (*i).second.radius());
+ if (dist <= radius)
+ {
+ if ((*i).first != ignore)
+ {
+ retval.push_back(std::make_pair(*i, dist));
+ }
+ }
+ }
+
+ std::sort(retval.begin(), retval.end(),
+ utils::pair_second_element_comparator<std::pair<ParticleID, Particle>, Real>());
+ return retval;
+}
+
+std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ParticleSpaceVectorImpl::list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore1, const ParticleID& ignore2) const
+{
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> > retval;
+
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ const Real dist(distance((*i).second.position(), pos) - (*i).second.radius());
+ if (dist <= radius)
+ {
+ if ((*i).first != ignore1 && (*i).first != ignore2)
+ {
+ retval.push_back(std::make_pair(*i, dist));
+ }
+ }
+ }
+
+ std::sort(retval.begin(), retval.end(),
+ utils::pair_second_element_comparator<std::pair<ParticleID, Particle>, Real>());
+ return retval;
+}
+
+void ParticleSpaceVectorImpl::reset(const Real3& edge_lengths)
+{
+ base_type::t_ = 0.0;
+ particles_.clear();
+ index_map_.clear();
+
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ if (edge_lengths[dim] <= 0)
+ {
+ throw std::invalid_argument("the edge length must be positive.");
+ }
+ }
+
+ edge_lengths_ = edge_lengths;
+}
+
+} // ecell4
diff --git a/ecell4/core/ParticleSpace.hpp b/ecell4/core/ParticleSpace.hpp
new file mode 100644
index 0000000..6dd3da4
--- /dev/null
+++ b/ecell4/core/ParticleSpace.hpp
@@ -0,0 +1,434 @@
+#ifndef __ECELL4_PARTICLE_SPACE_HPP
+#define __ECELL4_PARTICLE_SPACE_HPP
+
+#include <cmath>
+
+#include "get_mapper_mf.hpp"
+#include "types.hpp"
+#include "functions.hpp"
+#include "exceptions.hpp"
+#include "Real3.hpp"
+#include "Particle.hpp"
+#include "Species.hpp"
+#include "Space.hpp"
+
+#ifdef WITH_HDF5
+#include "ParticleSpaceHDF5Writer.hpp"
+#endif
+
+namespace ecell4
+{
+
+class ParticleSpace
+ : public Space
+{
+public:
+
+ typedef std::vector<std::pair<ParticleID, Particle> >
+ particle_container_type;
+
+public:
+
+ ParticleSpace()
+ : t_(0.0)
+ {
+ ;
+ }
+
+ virtual ~ParticleSpace()
+ {
+ ; // do nothing
+ }
+
+ // SpaceTraits
+
+ const Real t() const
+ {
+ return t_;
+ }
+
+ void set_t(const Real& t)
+ {
+ if (t < 0.0)
+ {
+ throw std::invalid_argument("the time must be positive.");
+ }
+ t_ = t;
+ }
+
+ // ParticleSpaceTraits
+
+ /**
+ * get the axes lengths of a cuboidal region.
+ * this function is a part of the trait of ParticleSpace.
+ * @return edge lengths Real3
+ */
+ virtual const Real3& edge_lengths() const
+ {
+ throw NotImplemented("edge_lengths() not implemented");
+ }
+
+ /**
+ * get the number of particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @return a number of particles Integer
+ */
+ virtual Integer num_particles() const
+ {
+ throw NotImplemented("num_particles() not implemented");
+ }
+
+ /**
+ * get the number of particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @param sp a species
+ * @return a number of particles Integer
+ */
+ virtual Integer num_particles(const Species& sp) const
+ {
+ return num_particles_exact(sp);
+ }
+
+ virtual Integer num_particles_exact(const Species& sp) const
+ {
+ throw NotImplemented("num_particles_exact(const Species&) not implemented");
+ }
+
+ /**
+ * get all particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @return a list of particles
+ */
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles() const
+ {
+ throw NotImplemented("list_particles() not implemented");
+ }
+
+ /**
+ * get particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @param sp a species
+ * @return a list of particles
+ */
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles(const Species& sp) const
+ {
+ return list_particles_exact(sp);
+ }
+
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles_exact(const Species& sp) const
+ {
+ throw NotImplemented("list_particles_exact(const Species&) not implemented");
+ }
+
+ /**
+ * check if the particle exists.
+ * this function is a part of the trait of ParticleSpace.
+ * @param pid an ID for the particle
+ * @return if the particle exists or not bool
+ */
+ virtual bool has_particle(const ParticleID& pid) const
+ {
+ throw NotImplemented("has_particle(const ParticleID&) not implemented.");
+ }
+
+ virtual std::vector<Species> list_species() const
+ {
+ const particle_container_type& pcont(particles());
+ std::vector<Species> retval;
+ for (particle_container_type::const_iterator i(pcont.begin());
+ i != pcont.end(); ++i)
+ {
+ const Species& sp((*i).second.species());
+ if (std::find(retval.begin(), retval.end(), sp)
+ == retval.end())
+ {
+ retval.push_back(sp);
+ }
+ }
+ return retval;
+ }
+
+#ifdef WITH_HDF5
+ virtual void save_hdf5(H5::Group* root) const = 0;
+ virtual void load_hdf5(const H5::Group& root) = 0;
+#endif
+
+ // ParticleSpace member functions
+
+ /**
+ * update a particle specified by its ID.
+ * if the particle does not exist, create a new particle.
+ * this function is a member of ParticleSpace
+ * @param pid ParticleID
+ * @param p Particle
+ * @return if the particle does not exist or not bool
+ */
+ virtual bool update_particle(const ParticleID& pid, const Particle& p) = 0;
+
+ /**
+ * get a particle specified with an ID.
+ * this function is a member of ParticleSpace
+ * @param pid ParticleID
+ * @return a pair of ParticleID and Particle
+ */
+ virtual std::pair<ParticleID, Particle>
+ get_particle(const ParticleID& pid) const = 0;
+
+ /**
+ * remove a particle
+ * this function is a member of ParticleSpace
+ * @param pid ParticleID
+ */
+ virtual void remove_particle(const ParticleID& pid) = 0;
+
+ /**
+ * get particles within a spherical region.
+ * this function is a part of the trait of ParticleSpace.
+ * @param pos a center position of the sphere
+ * @param radius a radius of the sphere
+ * @return a list of particles
+ */
+ virtual std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius) const = 0;
+
+ /**
+ * get particles within a spherical region except for ignore(s).
+ * this function is a part of the trait of ParticleSpace.
+ * @param pos a center position of the sphere
+ * @param radius a radius of the sphere
+ * @param ignore an ignored ID
+ * @return a list of particles
+ */
+ virtual std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore) const = 0;
+
+ /**
+ * get particles within a spherical region except for ignore(s).
+ * this function is a part of the trait of ParticleSpace.
+ * @param pos a center position of the sphere
+ * @param radius a radius of the sphere
+ * @param ignore1 an ignored ID
+ * @param ignore2 an ignored ID
+ * @return a list of particles
+ */
+ virtual std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore1, const ParticleID& ignore2) const = 0;
+
+ /**
+ * transpose a position based on the periodic boundary condition.
+ * this function is a part of the trait of ParticleSpace.
+ * @param pos1 a target position
+ * @param pos2 a reference position
+ * @return a transposed position Real3
+ */
+ Real3 periodic_transpose(
+ const Real3& pos1, const Real3& pos2) const
+ {
+ Real3 retval(pos1);
+ const Real3& edges(edge_lengths());
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ const Real edge_length(edges[dim]);
+ const Real diff(pos2[dim] - pos1[dim]), half(edge_length * 0.5);
+
+ if (diff > half)
+ {
+ retval[dim] += edge_length;
+ }
+ else if (diff < -half)
+ {
+ retval[dim] -= edge_length;
+ }
+ }
+ return retval;
+ }
+
+ /**
+ * transpose a position based on the periodic boundary condition.
+ * if the position is in the region, returns the original position.
+ * this function is a part of the trait of ParticleSpace.
+ * @param pos a target position
+ * @return a transposed position Real3
+ */
+ inline Real3 apply_boundary(const Real3& pos) const
+ {
+ return modulo(pos, edge_lengths());
+ }
+
+ /**
+ * calculate a square of the distance between positions
+ * this function is a part of the trait of ParticleSpace.
+ * @param pos1
+ * @param pos2
+ * @return a square of the distance
+ */
+ Real distance_sq(
+ const Real3& pos1, const Real3& pos2) const
+ {
+ // Real retval(0);
+ // const Real3& edges(edge_lengths());
+ // for (Real3::size_type dim(0); dim < 3; ++dim)
+ // {
+ // const Real edge_length(edges[dim]);
+ // const Real diff(pos2[dim] - pos1[dim]), half(edge_length * 0.5);
+
+ // if (diff > half)
+ // {
+ // retval += pow_2(diff - edge_length);
+ // }
+ // else if (diff < -half)
+ // {
+ // retval += pow_2(diff + edge_length);
+ // }
+ // else
+ // {
+ // retval += pow_2(diff);
+ // }
+ // }
+ // return retval;
+
+ return length_sq(subtract(pos1, periodic_transpose(pos2, pos1)));
+ }
+
+ /**
+ * calculate the distance between positions
+ * this function is a part of the trait of ParticleSpace.
+ * @param pos1
+ * @param pos2
+ * @return the distance
+ */
+ inline Real distance(const Real3& pos1, const Real3& pos2) const
+ {
+ return std::sqrt(distance_sq(pos1, pos2));
+ }
+
+ // Optional members
+
+ virtual const particle_container_type& particles() const = 0;
+
+ virtual Real get_value(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules(sp));
+ }
+
+ virtual Real get_value_exact(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules_exact(sp));
+ }
+
+ virtual const Real volume() const
+ {
+ const Real3& size(edge_lengths());
+ return size[0] * size[1] * size[2];
+ }
+
+protected:
+
+ Real t_;
+};
+
+class ParticleSpaceVectorImpl
+ : public ParticleSpace
+{
+public:
+
+ typedef ParticleSpace base_type;
+ typedef ParticleSpace::particle_container_type particle_container_type;
+
+protected:
+
+ typedef utils::get_mapper_mf<
+ ParticleID, particle_container_type::size_type>::type particle_map_type;
+
+public:
+
+ ParticleSpaceVectorImpl(const Real3& edge_lengths)
+ {
+ reset(edge_lengths);
+ }
+
+ // ParticleSpaceTraits
+
+ const Real3& edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ Integer num_particles() const;
+ Integer num_particles(const Species& sp) const;
+ Integer num_particles_exact(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Particle> > list_particles() const;
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles_exact(const Species& sp) const;
+ bool has_particle(const ParticleID& pid) const;
+
+ // ParticleSpace member functions
+
+ bool update_particle(const ParticleID& pid, const Particle& p);
+ std::pair<ParticleID, Particle> get_particle(const ParticleID& pid) const;
+ void remove_particle(const ParticleID& pid);
+
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius) const;
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore) const;
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore1, const ParticleID& ignore2) const;
+
+ // CompartmentSpaceTraits
+
+ Integer num_molecules(const Species& sp) const;
+ Integer num_molecules_exact(const Species& sp) const;
+
+ // Optional members
+
+ const particle_container_type& particles() const
+ {
+ return particles_;
+ }
+
+ virtual void save(const std::string& filename) const
+ {
+ throw NotSupported(
+ "save(const std::string) is not supported by this space class");
+ }
+
+#ifdef WITH_HDF5
+ void save_hdf5(H5::Group* root) const
+ {
+ save_particle_space(*this, root);
+ }
+
+ void load_hdf5(const H5::Group& root)
+ {
+ load_particle_space(root, this);
+ }
+#endif
+
+ void reset(const Real3& edge_lengths);
+
+protected:
+
+ Real3 edge_lengths_;
+ particle_container_type particles_;
+ particle_map_type index_map_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_PARTICLE_SPACE_HPP */
diff --git a/ecell4/core/ParticleSpaceCellListImpl.cpp b/ecell4/core/ParticleSpaceCellListImpl.cpp
new file mode 100644
index 0000000..f169206
--- /dev/null
+++ b/ecell4/core/ParticleSpaceCellListImpl.cpp
@@ -0,0 +1,346 @@
+#include "ParticleSpaceCellListImpl.hpp"
+#include "Context.hpp"
+#include "comparators.hpp"
+
+
+namespace ecell4
+{
+
+void ParticleSpaceCellListImpl::reset(const Real3& edge_lengths)
+{
+ base_type::t_ = 0.0;
+ particles_.clear();
+ rmap_.clear();
+ particle_pool_.clear();
+
+ for (matrix_type::size_type i(0); i < matrix_.shape()[0]; ++i)
+ {
+ for (matrix_type::size_type j(0); j < matrix_.shape()[1]; ++j)
+ {
+ for (matrix_type::size_type k(0); k < matrix_.shape()[2]; ++k)
+ {
+ matrix_[i][j][k].clear();
+ }
+ }
+ }
+
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ if (edge_lengths[dim] <= 0)
+ {
+ throw std::invalid_argument("the edge length must be positive.");
+ }
+ }
+
+ edge_lengths_ = edge_lengths;
+ // throw NotImplemented("Not implemented yet.");
+}
+
+bool ParticleSpaceCellListImpl::update_particle(
+ const ParticleID& pid, const Particle& p)
+{
+ particle_container_type::iterator i(find(pid));
+ if (i != particles_.end())
+ {
+ if ((*i).second.species() != p.species())
+ {
+ particle_pool_[(*i).second.species_serial()].erase((*i).first);
+ particle_pool_[p.species_serial()].insert(pid);
+ }
+ this->update(i, std::make_pair(pid, p));
+ return false;
+ }
+
+ this->update(std::make_pair(pid, p));
+ // const bool succeeded(this->update(std::make_pair(pid, p)).second);
+ // BOOST_ASSERT(succeeded);
+
+ particle_pool_[p.species_serial()].insert(pid);
+ return true;
+}
+
+std::pair<ParticleID, Particle> ParticleSpaceCellListImpl::get_particle(
+ const ParticleID& pid) const
+{
+ particle_container_type::const_iterator i(this->find(pid));
+ if (i == particles_.end())
+ {
+ throw NotFound("No such particle.");
+ }
+ return (*i);
+}
+
+bool ParticleSpaceCellListImpl::has_particle(const ParticleID& pid) const
+{
+ return (this->find(pid) != particles_.end());
+}
+
+void ParticleSpaceCellListImpl::remove_particle(const ParticleID& pid)
+{
+ //XXX: In contrast to the original ParticleContainer in epdp,
+ //XXX: this remove_particle throws an error when no corresponding
+ //XXX: particle is found.
+ std::pair<ParticleID, Particle> pp(get_particle(pid)); //XXX: may raise an error.
+ particle_pool_[pp.second.species_serial()].erase(pid);
+ this->erase(pid);
+}
+
+Integer ParticleSpaceCellListImpl::num_particles() const
+{
+ return particles_.size();
+}
+
+Integer ParticleSpaceCellListImpl::num_particles(const Species& sp) const
+{
+ Integer retval(0);
+ SpeciesExpressionMatcher sexp(sp);
+ for (per_species_particle_id_set::const_iterator i(particle_pool_.begin());
+ i != particle_pool_.end(); ++i)
+ {
+ const Species tgt((*i).first);
+ if (sexp.match(tgt))
+ {
+ retval += (*i).second.size();
+ }
+ }
+ return retval;
+}
+
+Integer ParticleSpaceCellListImpl::num_particles_exact(const Species& sp) const
+{
+ per_species_particle_id_set::const_iterator i(particle_pool_.find(sp.serial()));
+ if (i == particle_pool_.end())
+ {
+ return 0;
+ }
+ return (*i).second.size();
+}
+
+Integer ParticleSpaceCellListImpl::num_molecules(const Species& sp) const
+{
+ Integer retval(0);
+ SpeciesExpressionMatcher sexp(sp);
+ for (per_species_particle_id_set::const_iterator i(particle_pool_.begin());
+ i != particle_pool_.end(); ++i)
+ {
+ const Species tgt((*i).first);
+ retval += sexp.count(tgt) * (*i).second.size();
+ }
+ return retval;
+}
+
+Integer ParticleSpaceCellListImpl::num_molecules_exact(const Species& sp) const
+{
+ return num_particles_exact(sp);
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ ParticleSpaceCellListImpl::list_particles() const
+{
+ return particles_;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ ParticleSpaceCellListImpl::list_particles(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ if (sexp.match((*i).second.species()))
+ {
+ retval.push_back(*i);
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ ParticleSpaceCellListImpl::list_particles_exact(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Particle> > retval;
+
+ // per_species_particle_id_set::const_iterator
+ // i(particle_pool_.find(sp.serial()));
+ // if (i == particle_pool_.end())
+ // {
+ // //XXX: In the original, this raises an error,
+ // //XXX: but returns an empty vector here.
+ // return retval;
+ // }
+ // retval.reserve((*i).second.size());
+
+ for (particle_container_type::const_iterator i(particles_.begin());
+ i != particles_.end(); ++i)
+ {
+ if ((*i).second.species() == sp)
+ {
+ retval.push_back(*i);
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ ParticleSpaceCellListImpl::list_particles_within_radius(
+ const Real3& pos, const Real& radius) const
+{
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> > retval;
+
+ // MatrixSpace::each_neighbor_cyclic
+ if (particles_.size() == 0)
+ {
+ return retval;
+ }
+
+ cell_index_type idx(this->index(pos));
+
+ // MatrixSpace::each_neighbor_cyclic_loops
+ cell_offset_type off;
+ for (off[2] = -1; off[2] <= 1; ++off[2])
+ {
+ for (off[1] = -1; off[1] <= 1; ++off[1])
+ {
+ for (off[0] = -1; off[0] <= 1; ++off[0])
+ {
+ cell_index_type newidx(idx);
+ const Real3 stride(this->offset_index_cyclic(newidx, off));
+ const cell_type& c(this->cell(newidx));
+ for (cell_type::const_iterator i(c.begin()); i != c.end(); ++i)
+ {
+ // neighbor_filter::operator()
+ particle_container_type::const_iterator
+ itr(particles_.begin() + (*i));
+ // particle_container_type::const_iterator itr = particles_.begin();
+ // std::advance(itr, *i);
+
+ const Real dist(
+ length((*itr).second.position() + stride - pos)
+ - (*itr).second.radius());
+ if (dist < radius)
+ {
+ // overlap_checker::operator()
+ retval.push_back(
+ std::make_pair(*itr, dist));
+ }
+ }
+ }
+ }
+ }
+
+ std::sort(retval.begin(), retval.end(),
+ utils::pair_second_element_comparator<std::pair<ParticleID, Particle>, Real>());
+ return retval;
+}
+
+std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ ParticleSpaceCellListImpl::list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore) const
+{
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> > retval;
+
+ // MatrixSpace::each_neighbor_cyclic
+ if (particles_.size() == 0)
+ {
+ return retval;
+ }
+
+ cell_index_type idx(this->index(pos));
+
+ // MatrixSpace::each_neighbor_cyclic_loops
+ cell_offset_type off;
+ for (off[2] = -1; off[2] <= 1; ++off[2])
+ {
+ for (off[1] = -1; off[1] <= 1; ++off[1])
+ {
+ for (off[0] = -1; off[0] <= 1; ++off[0])
+ {
+ cell_index_type newidx(idx);
+ const Real3 stride(this->offset_index_cyclic(newidx, off));
+ const cell_type& c(this->cell(newidx));
+ for (cell_type::const_iterator i(c.begin()); i != c.end(); ++i)
+ {
+ // neighbor_filter::operator()
+ particle_container_type::const_iterator
+ itr(particles_.begin() + (*i));
+
+ const Real dist(
+ length((*itr).second.position() + stride - pos)
+ - (*itr).second.radius());
+ if (dist < radius)
+ {
+ // overlap_checker::operator()
+ if ((*itr).first != ignore)
+ {
+ retval.push_back(
+ std::make_pair(*itr, dist));
+ }
+ }
+ }
+ }
+ }
+ }
+
+ std::sort(retval.begin(), retval.end(),
+ utils::pair_second_element_comparator<std::pair<ParticleID, Particle>, Real>());
+ return retval;
+}
+
+std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ ParticleSpaceCellListImpl::list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore1, const ParticleID& ignore2) const
+{
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> > retval;
+
+ // MatrixSpace::each_neighbor_cyclic
+ if (particles_.size() == 0)
+ {
+ return retval;
+ }
+
+ cell_index_type idx(this->index(pos));
+
+ // MatrixSpace::each_neighbor_cyclic_loops
+ cell_offset_type off;
+ for (off[2] = -1; off[2] <= 1; ++off[2])
+ {
+ for (off[1] = -1; off[1] <= 1; ++off[1])
+ {
+ for (off[0] = -1; off[0] <= 1; ++off[0])
+ {
+ cell_index_type newidx(idx);
+ const Real3 stride(this->offset_index_cyclic(newidx, off));
+ const cell_type& c(this->cell(newidx));
+ for (cell_type::const_iterator i(c.begin()); i != c.end(); ++i)
+ {
+ // neighbor_filter::operator()
+ particle_container_type::const_iterator
+ itr(particles_.begin() + (*i));
+
+ const Real dist(
+ length((*itr).second.position() + stride - pos)
+ - (*itr).second.radius());
+ if (dist < radius)
+ {
+ // overlap_checker::operator()
+ if ((*itr).first != ignore1 && (*itr).first != ignore2)
+ {
+ retval.push_back(
+ std::make_pair(*itr, dist));
+ }
+ }
+ }
+ }
+ }
+ }
+
+ std::sort(retval.begin(), retval.end(),
+ utils::pair_second_element_comparator<std::pair<ParticleID, Particle>, Real>());
+ return retval;
+}
+
+};
diff --git a/ecell4/core/ParticleSpaceCellListImpl.hpp b/ecell4/core/ParticleSpaceCellListImpl.hpp
new file mode 100644
index 0000000..2ebe9dd
--- /dev/null
+++ b/ecell4/core/ParticleSpaceCellListImpl.hpp
@@ -0,0 +1,500 @@
+#ifndef __ECELL4_PARTICLE_SPACE_CELL_LIST_IMPL_HPP
+#define __ECELL4_PARTICLE_SPACE_CELL_LIST_IMPL_HPP
+
+#include <set>
+#include <boost/multi_array.hpp>
+
+#include "ParticleSpace.hpp"
+
+#ifdef WITH_HDF5
+#include "ParticleSpaceHDF5Writer.hpp"
+#endif
+
+#include "Integer3.hpp"
+
+
+namespace ecell4
+{
+
+class ParticleSpaceCellListImpl
+ : public ParticleSpace
+{
+public:
+
+ typedef ParticleSpace base_type;
+ typedef ParticleSpace::particle_container_type particle_container_type;
+
+ typedef utils::get_mapper_mf<ParticleID, particle_container_type::size_type>::type
+ key_to_value_map_type;
+
+ typedef std::set<ParticleID> particle_id_set;
+ typedef std::map<Species::serial_type, particle_id_set> per_species_particle_id_set;
+
+ typedef std::vector<particle_container_type::size_type> cell_type; // sorted
+ typedef boost::multi_array<cell_type, 3> matrix_type;
+ typedef boost::array<matrix_type::size_type, 3> cell_index_type;
+ typedef boost::array<matrix_type::difference_type, 3> cell_offset_type;
+
+public:
+
+ ParticleSpaceCellListImpl(const Real3& edge_lengths)
+ : base_type(), edge_lengths_(edge_lengths), matrix_(boost::extents[3][3][3])
+ {
+ cell_sizes_[0] = edge_lengths_[0] / matrix_.shape()[0];
+ cell_sizes_[1] = edge_lengths_[1] / matrix_.shape()[1];
+ cell_sizes_[2] = edge_lengths_[2] / matrix_.shape()[2];
+ }
+
+ ParticleSpaceCellListImpl(
+ const Real3& edge_lengths, const Integer3& matrix_sizes)
+ : base_type(), edge_lengths_(edge_lengths),
+ matrix_(boost::extents[matrix_sizes.col][matrix_sizes.row][matrix_sizes.layer])
+ {
+ cell_sizes_[0] = edge_lengths_[0] / matrix_.shape()[0];
+ cell_sizes_[1] = edge_lengths_[1] / matrix_.shape()[1];
+ cell_sizes_[2] = edge_lengths_[2] / matrix_.shape()[2];
+ }
+
+ void diagnosis() const
+ {
+ for (matrix_type::size_type i(0); i < matrix_.shape()[0]; ++i)
+ {
+ for (matrix_type::size_type j(0); j < matrix_.shape()[1]; ++j)
+ {
+ for (matrix_type::size_type k(0); k < matrix_.shape()[2]; ++k)
+ {
+ const cell_type& c = matrix_[i][j][k];
+ for (cell_type::const_iterator it(c.begin()); it != c.end(); ++it)
+ {
+ if (*it >= particles_.size())
+ {
+ throw IllegalState("out of bounds.");
+ }
+ }
+ }
+ }
+ }
+ }
+
+ // Space
+
+ virtual Integer num_species() const
+ {
+ return particle_pool_.size();
+ }
+ virtual bool has_species(const Species& sp) const
+ {
+ return (particle_pool_.find(sp.serial()) != particle_pool_.end());
+ }
+
+ virtual std::vector<Species> list_species() const
+ {
+ std::vector<Species> retval;
+ for (per_species_particle_id_set::const_iterator
+ i(particle_pool_.begin()); i != particle_pool_.end(); ++i)
+ {
+ retval.push_back(Species((*i).first));
+ }
+ return retval;
+ }
+
+ // ParticleSpaceTraits
+
+ const Real3& edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ const Real3& cell_sizes() const
+ {
+ return cell_sizes_;
+ }
+
+ const Integer3 matrix_sizes() const
+ {
+ return Integer3(matrix_.shape()[0], matrix_.shape()[1], matrix_.shape()[2]);
+ }
+
+ void reset(const Real3& edge_lengths);
+
+ bool update_particle(const ParticleID& pid, const Particle& p);
+
+ const particle_container_type& particles() const
+ {
+ return particles_;
+ }
+
+ std::pair<ParticleID, Particle> get_particle(const ParticleID& pid) const;
+ bool has_particle(const ParticleID& pid) const;
+ void remove_particle(const ParticleID& pid);
+
+ Integer num_particles() const;
+ Integer num_particles(const Species& sp) const;
+ Integer num_particles_exact(const Species& sp) const;
+ Integer num_molecules(const Species& sp) const;
+ Integer num_molecules_exact(const Species& sp) const;
+
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles() const;
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles_exact(const Species& sp) const;
+
+ virtual void save(const std::string& filename) const
+ {
+ throw NotSupported(
+ "save(const std::string) is not supported by this space class");
+ }
+
+#ifdef WITH_HDF5
+ void save_hdf5(H5::Group* root) const
+ {
+ save_particle_space(*this, root);
+ }
+
+ void load_hdf5(const H5::Group& root)
+ {
+ load_particle_space(root, this);
+ }
+#endif
+
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius) const;
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore) const;
+ std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ list_particles_within_radius(
+ const Real3& pos, const Real& radius,
+ const ParticleID& ignore1, const ParticleID& ignore2) const;
+
+protected:
+
+ // inline cell_index_type index(const Real3& pos, double t = 1e-10) const
+ inline cell_index_type index(const Real3& pos) const
+ {
+ cell_index_type retval = {{
+ static_cast<matrix_type::size_type>(
+ pos[0] / cell_sizes_[0]) % matrix_.shape()[0],
+ static_cast<matrix_type::size_type>(
+ pos[1] / cell_sizes_[1]) % matrix_.shape()[1],
+ static_cast<matrix_type::size_type>(
+ pos[2] / cell_sizes_[2]) % matrix_.shape()[2]
+ }}; // boost::array<matrix_type::size_type, 3>
+ return retval;
+ }
+
+ inline Real3 offset_index_cyclic(
+ cell_index_type& i, const cell_offset_type& o) const
+ {
+ Real3 retval;
+
+ if (o[0] < 0 &&
+ static_cast<matrix_type::size_type>(-o[0]) > i[0])
+ {
+ matrix_type::size_type t(
+ (i[0] + matrix_.shape()[0] - (-o[0] % matrix_.shape()[0]))
+ % matrix_.shape()[0]);
+ retval[0] = (o[0] - static_cast<matrix_type::difference_type>(t - i[0]))
+ * cell_sizes_[0];
+ i[0] = t;
+ }
+ else if (matrix_.shape()[0] - o[0] <= i[0])
+ {
+ matrix_type::size_type
+ t((i[0] + (o[0] % matrix_.shape()[0])) % matrix_.shape()[0]);
+ retval[0] = (o[0] - static_cast<matrix_type::difference_type>(t - i[0]))
+ * cell_sizes_[0];
+ i[0] = t;
+ }
+ else
+ {
+ i[0] += o[0];
+ }
+
+ if (o[1] < 0 &&
+ static_cast<matrix_type::size_type>(-o[1]) > i[1])
+ {
+ matrix_type::size_type t(
+ (i[1] + matrix_.shape()[1] - (-o[1] % matrix_.shape()[1]))
+ % matrix_.shape()[1]);
+ retval[1] = (o[1] - static_cast<matrix_type::difference_type>(t - i[1]))
+ * cell_sizes_[1];
+ i[1] = t;
+ }
+ else if (matrix_.shape()[1] - o[1] <= i[1])
+ {
+ matrix_type::size_type
+ t((i[1] + (o[1] % matrix_.shape()[1])) % matrix_.shape()[1]);
+ retval[1] = (o[1] - static_cast<matrix_type::difference_type>(t - i[1]))
+ * cell_sizes_[1];
+ i[1] = t;
+ }
+ else
+ {
+ i[1] += o[1];
+ }
+
+ if (o[2] < 0 &&
+ static_cast<matrix_type::size_type>(-o[2]) > i[2])
+ {
+ matrix_type::size_type
+ t((i[2] + matrix_.shape()[2] - (-o[2] % matrix_.shape()[2]))
+ % matrix_.shape()[2]);
+ retval[2] = (o[2] - static_cast<matrix_type::difference_type>(t - i[2]))
+ * cell_sizes_[2];
+ i[2] = t;
+ }
+ else if (matrix_.shape()[2] - o[2] <= i[2])
+ {
+ matrix_type::size_type t(
+ (i[2] + (o[2] % matrix_.shape()[2])) % matrix_.shape()[2]);
+ retval[2] = (o[2] - static_cast<matrix_type::difference_type>(t - i[2]))
+ * cell_sizes_[2];
+ i[2] = t;
+ }
+ else
+ {
+ i[2] += o[2];
+ }
+
+ return retval;
+ }
+
+ inline const cell_type& cell(const cell_index_type& i) const
+ {
+ return matrix_[i[0]][i[1]][i[2]];
+ }
+
+ inline cell_type& cell(const cell_index_type& i)
+ {
+ return matrix_[i[0]][i[1]][i[2]];
+ }
+
+ inline particle_container_type::iterator find(const ParticleID& k)
+ {
+ key_to_value_map_type::const_iterator p(rmap_.find(k));
+ if (rmap_.end() == p)
+ {
+ return particles_.end();
+ }
+ return particles_.begin() + (*p).second;
+ }
+
+ inline particle_container_type::const_iterator find(const ParticleID& k) const
+ {
+ key_to_value_map_type::const_iterator p(rmap_.find(k));
+ if (rmap_.end() == p)
+ {
+ return particles_.end();
+ }
+ return particles_.begin() + (*p).second;
+ }
+
+ inline particle_container_type::iterator update(
+ particle_container_type::iterator const& old_value,
+ const std::pair<ParticleID, Particle>& v)
+ {
+ cell_type* new_cell(&cell(index(v.second.position())));
+ cell_type* old_cell(0);
+
+ if (old_value != particles_.end())
+ {
+ old_cell = &cell(index((*old_value).second.position()));
+ }
+
+ if (new_cell == old_cell)
+ {
+ // reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+ *old_value = v;
+ return old_value;
+ }
+ else
+ {
+ particle_container_type::size_type idx(0);
+
+ if (old_cell)
+ {
+ // reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+ *old_value = v;
+
+ cell_type::iterator
+ i(find_in_cell(old_cell, old_value - particles_.begin()));
+ idx = *i;
+ erase_from_cell(old_cell, i);
+ push_into_cell(new_cell, idx);
+ }
+ else
+ {
+ idx = particles_.size();
+ particles_.push_back(v);
+ push_into_cell(new_cell, idx);
+ rmap_[v.first] = idx;
+ }
+ return particles_.begin() + idx;
+ }
+ }
+
+ inline std::pair<particle_container_type::iterator, bool> update(
+ const std::pair<ParticleID, Particle>& v)
+ {
+ cell_type* new_cell(&cell(index(v.second.position())));
+ particle_container_type::iterator old_value(particles_.end());
+ cell_type* old_cell(0);
+
+ {
+ key_to_value_map_type::const_iterator i(rmap_.find(v.first));
+ if (i != rmap_.end())
+ {
+ old_value = particles_.begin() + (*i).second;
+ old_cell = &cell(index(old_value->second.position()));
+ }
+ }
+
+ if (new_cell == old_cell)
+ {
+ // reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+ *old_value = v;
+ // return std::pair<particle_container_type::iterator, bool>(old_value, false);
+ return std::make_pair(old_value, false);
+ }
+ else
+ {
+ particle_container_type::size_type idx(0);
+
+ if (old_cell)
+ {
+ // reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+ *old_value = v;
+
+ cell_type::iterator
+ i(find_in_cell(old_cell, old_value - particles_.begin()));
+ idx = *i;
+ erase_from_cell(old_cell, i);
+ push_into_cell(new_cell, idx);
+ return std::pair<particle_container_type::iterator, bool>(
+ particles_.begin() + idx, false);
+ }
+ else
+ {
+ idx = particles_.size();
+ particles_.push_back(v);
+ push_into_cell(new_cell, idx);
+ rmap_[v.first] = idx;
+ return std::pair<particle_container_type::iterator, bool>(
+ particles_.begin() + idx, true);
+ }
+ }
+ }
+
+ inline bool erase(particle_container_type::iterator const& i)
+ {
+ if (particles_.end() == i)
+ {
+ return false;
+ }
+
+ particle_container_type::size_type old_idx(i - particles_.begin());
+ cell_type& old_cell(cell(index((*i).second.position())));
+ const bool succeeded(erase_from_cell(&old_cell, old_idx));
+ assert(succeeded);
+ // BOOST_ASSERT(succeeded);
+ rmap_.erase((*i).first);
+
+ particle_container_type::size_type const last_idx(particles_.size() - 1);
+
+ if (old_idx < last_idx)
+ {
+ const std::pair<ParticleID, Particle>& last(particles_[last_idx]);
+ cell_type& last_cell(cell(index(last.second.position())));
+ const bool tmp(erase_from_cell(&last_cell, last_idx));
+ // BOOST_ASSERT(tmp);
+ assert(succeeded);
+ push_into_cell(&last_cell, old_idx);
+ rmap_[last.first] = old_idx;
+ // reinterpret_cast<nonconst_value_type&>(*i) = last;
+ (*i) = last;
+ }
+ particles_.pop_back();
+ return true;
+ }
+
+ inline bool erase(const ParticleID& k)
+ {
+ key_to_value_map_type::const_iterator p(rmap_.find(k));
+ if (rmap_.end() == p)
+ {
+ return false;
+ }
+ return erase(particles_.begin() + (*p).second);
+ }
+
+ inline void erase_from_cell(cell_type* c, const cell_type::iterator& i)
+ {
+ c->erase(i);
+ }
+
+ inline cell_type::size_type erase_from_cell(
+ cell_type* c, const particle_container_type::size_type& v)
+ {
+ cell_type::iterator e(c->end());
+ std::pair<cell_type::iterator, cell_type::iterator>
+ i(std::equal_range(c->begin(), e, v));
+ const cell_type::size_type retval(i.second - i.first);
+ c->erase(i.first, i.second);
+ return retval;
+ }
+
+ inline void push_into_cell(
+ cell_type* c, const particle_container_type::size_type& v)
+ {
+ cell_type::iterator i(std::upper_bound(c->begin(), c->end(), v));
+ c->insert(i, v);
+ }
+
+ inline cell_type::iterator find_in_cell(
+ cell_type* c, const particle_container_type::size_type& v)
+ {
+ cell_type::iterator i(std::lower_bound(c->begin(), c->end(), v));
+ if (i != c->end() && *i == v)
+ {
+ return i;
+ }
+ else
+ {
+ return c->end();
+ }
+ }
+
+ inline cell_type::const_iterator find_in_cell(
+ cell_type* c, const particle_container_type::size_type& v) const
+ {
+ cell_type::iterator i(std::lower_bound(c->begin(), c->end(), v));
+ if (i != c->end() && *i == v)
+ {
+ return i;
+ }
+ else
+ {
+ return c->end();
+ }
+ }
+
+protected:
+
+ Real3 edge_lengths_;
+
+ particle_container_type particles_;
+ key_to_value_map_type rmap_;
+ per_species_particle_id_set particle_pool_;
+
+ matrix_type matrix_;
+ Real3 cell_sizes_;
+};
+
+}; // ecell4
+
+#endif /* __ECELL4_PARTICLE_SPACE_CELL_LIST_IMPL_HPP */
diff --git a/ecell4/core/ParticleSpaceHDF5Writer.hpp b/ecell4/core/ParticleSpaceHDF5Writer.hpp
new file mode 100644
index 0000000..904487b
--- /dev/null
+++ b/ecell4/core/ParticleSpaceHDF5Writer.hpp
@@ -0,0 +1,274 @@
+#ifndef __ECELL4_PARTICLE_SPACE_HDF5_WRITER_HPP
+#define __ECELL4_PARTICLE_SPACE_HDF5_WRITER_HPP
+
+#include <cstring>
+#include <boost/scoped_ptr.hpp>
+#include <boost/scoped_array.hpp>
+
+#include <hdf5.h>
+#include <H5Cpp.h>
+
+#include "types.hpp"
+#include "get_mapper_mf.hpp"
+#include "Species.hpp"
+#include "Particle.hpp"
+#include "Space.hpp"
+
+
+namespace ecell4
+{
+
+struct ParticleSpaceHDF5Traits
+{
+ typedef struct h5_species_struct {
+ uint32_t id;
+ char serial[32]; // species' serial may exceed the limit
+ } h5_species_struct;
+
+ typedef struct h5_particle_struct {
+ int lot;
+ int serial;
+ uint32_t sid;
+ double posx;
+ double posy;
+ double posz;
+ double radius;
+ double D;
+ } h5_particle_struct;
+
+ static H5::CompType get_particle_comp_type()
+ {
+ H5::CompType h5_particle_comp_type(sizeof(h5_particle_struct));
+#define INSERT_MEMBER(member, type) \
+ H5Tinsert(h5_particle_comp_type.getId(), #member,\
+ HOFFSET(h5_particle_struct, member), type.getId())
+ INSERT_MEMBER(lot, H5::PredType::NATIVE_INT);
+ INSERT_MEMBER(serial, H5::PredType::NATIVE_INT);
+ INSERT_MEMBER(sid, H5::PredType::STD_I32LE);
+ INSERT_MEMBER(posx, H5::PredType::NATIVE_DOUBLE);
+ INSERT_MEMBER(posy, H5::PredType::NATIVE_DOUBLE);
+ INSERT_MEMBER(posz, H5::PredType::NATIVE_DOUBLE);
+ INSERT_MEMBER(radius, H5::PredType::NATIVE_DOUBLE);
+ INSERT_MEMBER(D, H5::PredType::NATIVE_DOUBLE);
+#undef INSERT_MEMBER
+ // h5_particle_comp_type.insertMember(
+ // std::string("lot"), HOFFSET(h5_particle_struct, lot),
+ // H5::PredType::NATIVE_INT);
+ // h5_particle_comp_type.insertMember(
+ // std::string("serial"), HOFFSET(h5_particle_struct, serial),
+ // H5::PredType::NATIVE_INT);
+ // h5_particle_comp_type.insertMember(
+ // std::string("sid"), HOFFSET(h5_particle_struct, sid),
+ // H5::PredType::STD_I32LE);
+ // h5_particle_comp_type.insertMember(
+ // std::string("posx"), HOFFSET(h5_particle_struct, posx),
+ // H5::PredType::NATIVE_DOUBLE);
+ // h5_particle_comp_type.insertMember(
+ // std::string("posy"), HOFFSET(h5_particle_struct, posy),
+ // H5::PredType::NATIVE_DOUBLE);
+ // h5_particle_comp_type.insertMember(
+ // std::string("posz"), HOFFSET(h5_particle_struct, posz),
+ // H5::PredType::NATIVE_DOUBLE);
+ // h5_particle_comp_type.insertMember(
+ // std::string("radius"), HOFFSET(h5_particle_struct, radius),
+ // H5::PredType::NATIVE_DOUBLE);
+ // h5_particle_comp_type.insertMember(
+ // std::string("D"), HOFFSET(h5_particle_struct, D),
+ // H5::PredType::NATIVE_DOUBLE);
+ return h5_particle_comp_type;
+ }
+
+ static H5::CompType get_species_comp_type()
+ {
+ H5::CompType h5_species_comp_type(sizeof(h5_species_struct));
+#define INSERT_MEMBER(member, type) \
+ H5Tinsert(h5_species_comp_type.getId(), #member,\
+ HOFFSET(h5_species_struct, member), type.getId())
+ INSERT_MEMBER(id, H5::PredType::STD_I32LE);
+ INSERT_MEMBER(serial, H5::StrType(H5::PredType::C_S1, 32));
+#undef INSERT_MEMBER
+ // h5_species_comp_type.insertMember(
+ // std::string("id"), HOFFSET(h5_species_struct, id),
+ // H5::PredType::STD_I32LE);
+ // h5_species_comp_type.insertMember(
+ // std::string("serial"), HOFFSET(h5_species_struct, serial),
+ // H5::StrType(H5::PredType::C_S1, 32));
+ return h5_species_comp_type;
+ }
+};
+
+template<typename Tspace_>
+void save_particle_space(const Tspace_& space, H5::Group* root)
+{
+ typedef ParticleSpaceHDF5Traits traits_type;
+ typedef typename traits_type::h5_species_struct h5_species_struct;
+ typedef typename traits_type::h5_particle_struct h5_particle_struct;
+
+ typedef std::vector<std::pair<ParticleID, Particle> >
+ particle_container_type;
+ const particle_container_type& particles(space.list_particles());
+ const unsigned int num_particles(particles.size());
+
+ std::vector<Species> species;
+ typedef utils::get_mapper_mf<Species::serial_type, unsigned int>::type
+ species_id_map_type;
+ species_id_map_type species_id_map;
+
+ boost::scoped_array<h5_particle_struct>
+ h5_particle_table(new h5_particle_struct[num_particles]);
+ for (unsigned int i(0); i < num_particles; ++i)
+ {
+ species_id_map_type::const_iterator
+ it(species_id_map.find(particles[i].second.species_serial()));
+ if (it == species_id_map.end())
+ {
+ species.push_back(particles[i].second.species());
+ it = species_id_map.insert(
+ std::make_pair(particles[i].second.species_serial(),
+ species.size())).first;
+ }
+
+ h5_particle_table[i].lot = particles[i].first.lot();
+ h5_particle_table[i].serial = particles[i].first.serial();
+ h5_particle_table[i].sid = (*it).second;
+ h5_particle_table[i].posx = particles[i].second.position()[0];
+ h5_particle_table[i].posy = particles[i].second.position()[1];
+ h5_particle_table[i].posz = particles[i].second.position()[2];
+ h5_particle_table[i].radius = particles[i].second.radius();
+ h5_particle_table[i].D = particles[i].second.D();
+ }
+
+ boost::scoped_array<h5_species_struct>
+ h5_species_table(new h5_species_struct[species.size()]);
+ for (unsigned int i(0); i < species.size(); ++i)
+ {
+ h5_species_table[i].id = i + 1;
+ std::strcpy(h5_species_table[i].serial,
+ species[i].serial().c_str());
+ }
+
+ const int RANK = 1;
+ hsize_t dim1[] = {num_particles};
+ H5::DataSpace dataspace1(RANK, dim1);
+ boost::scoped_ptr<H5::DataSet> dataset1(new H5::DataSet(
+ root->createDataSet(
+ "particles", traits_type::get_particle_comp_type(), dataspace1)));
+
+ hsize_t dim2[] = {species.size()};
+ H5::DataSpace dataspace2(RANK, dim2);
+ boost::scoped_ptr<H5::DataSet> dataset2(new H5::DataSet(
+ root->createDataSet(
+ "species", traits_type::get_species_comp_type(), dataspace2)));
+
+ dataset1->write(h5_particle_table.get(), dataset1->getDataType());
+ dataset2->write(h5_species_table.get(), dataset2->getDataType());
+
+ const uint32_t space_type = static_cast<uint32_t>(Space::PARTICLE);
+ H5::Attribute attr_space_type(
+ root->createAttribute(
+ "type", H5::PredType::STD_I32LE, H5::DataSpace(H5S_SCALAR)));
+ attr_space_type.write(H5::PredType::STD_I32LE, &space_type);
+
+ const double t = space.t();
+ H5::Attribute attr_t(
+ root->createAttribute(
+ "t", H5::PredType::IEEE_F64LE, H5::DataSpace(H5S_SCALAR)));
+ attr_t.write(H5::PredType::IEEE_F64LE, &t);
+
+ const Real3 edge_lengths = space.edge_lengths();
+ const hsize_t dims[] = {3};
+ const H5::ArrayType lengths_type(H5::PredType::NATIVE_DOUBLE, 1, dims);
+ H5::Attribute attr_lengths(
+ root->createAttribute(
+ "edge_lengths", lengths_type, H5::DataSpace(H5S_SCALAR)));
+ double lengths[] = {edge_lengths[0], edge_lengths[1], edge_lengths[2]};
+ attr_lengths.write(lengths_type, lengths);
+}
+
+template<typename Tspace_>
+void load_particle_space(const H5::Group& root, Tspace_* space)
+{
+ typedef ParticleSpaceHDF5Traits traits_type;
+ typedef typename traits_type::h5_species_struct h5_species_struct;
+ typedef typename traits_type::h5_particle_struct h5_particle_struct;
+
+ Real3 edge_lengths;
+ const hsize_t dims[] = {3};
+ const H5::ArrayType lengths_type(H5::PredType::NATIVE_DOUBLE, 1, dims);
+ root.openAttribute("edge_lengths").read(lengths_type, &edge_lengths);
+ space->reset(edge_lengths);
+
+ double t;
+ root.openAttribute("t").read(H5::PredType::IEEE_F64LE, &t);
+ space->set_t(t);
+
+ {
+ H5::DataSet species_dset(root.openDataSet("species"));
+ const unsigned int num_species(
+ species_dset.getSpace().getSimpleExtentNpoints());
+ boost::scoped_array<h5_species_struct> h5_species_table(
+ new h5_species_struct[num_species]);
+ species_dset.read(
+ h5_species_table.get(), traits_type::get_species_comp_type());
+ species_dset.close();
+
+ H5::DataSet particle_dset(root.openDataSet("particles"));
+ const unsigned int num_particles(
+ particle_dset.getSpace().getSimpleExtentNpoints());
+ boost::scoped_array<h5_particle_struct> h5_particle_table(
+ new h5_particle_struct[num_particles]);
+ particle_dset.read(
+ h5_particle_table.get(), traits_type::get_particle_comp_type());
+ particle_dset.close();
+
+ typedef utils::get_mapper_mf<unsigned int, Species::serial_type>::type
+ species_id_map_type;
+ species_id_map_type species_id_map;
+ for (unsigned int i(0); i < num_species; ++i)
+ {
+ species_id_map[h5_species_table[i].id] = h5_species_table[i].serial;
+ }
+
+ for (unsigned int i(0); i < num_particles; ++i)
+ {
+ space->update_particle(ParticleID(std::make_pair(h5_particle_table[i].lot, h5_particle_table[i].serial)), Particle(Species(species_id_map[h5_particle_table[i].sid]), Real3(h5_particle_table[i].posx, h5_particle_table[i].posy, h5_particle_table[i].posz), h5_particle_table[i].radius, h5_particle_table[i].D));
+ }
+
+ // boost::scoped_array<h5_particle_struct>
+ // h5_particle_table(new h5_particle_struct[num_particles]);
+ // for (unsigned int i(0); i < num_particles; ++i)
+ // {
+ // species_id_map_type::const_iterator
+ // it(species_id_map.find(particles[i].second.species_serial()));
+ // if (it == species_id_map.end())
+ // {
+ // species.push_back(particles[i].second.species());
+ // it = species_id_map.insert(
+ // std::make_pair(particles[i].second.species_serial(),
+ // species.size())).first;
+ // }
+
+ // h5_particle_table[i].lot = particles[i].first.lot();
+ // h5_particle_table[i].serial = particles[i].first.serial();
+ // h5_particle_table[i].sid = (*it).second;
+ // h5_particle_table[i].posx = particles[i].second.position()[0];
+ // h5_particle_table[i].posy = particles[i].second.position()[1];
+ // h5_particle_table[i].posz = particles[i].second.position()[2];
+ // h5_particle_table[i].radius = particles[i].second.radius();
+ // h5_particle_table[i].D = particles[i].second.D();
+ // }
+
+ // boost::scoped_array<h5_species_struct>
+ // h5_species_table(new h5_species_struct[species.size()]);
+ // for (unsigned int i(0); i < species.size(); ++i)
+ // {
+ // h5_species_table[i].id = i + 1;
+ // std::strcpy(h5_species_table[i].serial,
+ // species[i].serial().c_str());
+ // }
+ }
+}
+
+} // ecell4
+
+#endif /* __ECELL4_PARTICLE_SPACE_HDF5_WRITER_HPP */
diff --git a/ecell4/core/PlanarSurface.cpp b/ecell4/core/PlanarSurface.cpp
new file mode 100644
index 0000000..16a7229
--- /dev/null
+++ b/ecell4/core/PlanarSurface.cpp
@@ -0,0 +1,84 @@
+#include "PlanarSurface.hpp"
+#include "collision.hpp"
+
+namespace ecell4
+{
+
+PlanarSurface::PlanarSurface()
+ : origin_(0, 0, 0), e0_(1, 0, 0), e1_(0, 1, 0), n_(0, 0, 1), d_(0.0)
+{
+ ;
+}
+
+PlanarSurface::PlanarSurface(
+ const Real3& origin, const Real3& e0, const Real3& e1)
+ : origin_(origin), e0_(e0), e1_(e1)
+{
+ n_ = cross_product(e0_, e1_);
+ n_ /= length(n_);
+ d_ = dot_product(origin_, n_);
+}
+
+PlanarSurface::PlanarSurface(const PlanarSurface& rhs)
+ : origin_(rhs.origin_), e0_(rhs.e0_), e1_(rhs.e1_), n_(rhs.n_), d_(rhs.d_)
+{
+ ;
+}
+
+Real PlanarSurface::is_inside(const Real3& coord) const
+{
+ return d_ - dot_product(coord, n_);
+}
+
+Real3 PlanarSurface::draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ const Real a(rng->uniform(0, 1)),
+ b(rng->uniform(0, 1));
+ return origin_ + e0_ * a + e1_ * b;
+}
+
+bool PlanarSurface::test_AABB(const Real3& lower, const Real3& upper) const
+{
+ return collision::test_AABB_plane(AABB(lower, upper), *this);
+}
+
+void PlanarSurface::bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& upper) const
+{
+ if (n_[0] > epsilon)
+ {
+ lower[0] = std::max(
+ (d_ - n_[1] * edge_lengths[1] - n_[2] * edge_lengths[2]) / n_[0], 0.0);
+ upper[0] = std::min(d_ / n_[0], edge_lengths[0]);
+ }
+ else
+ {
+ lower[0] = 0.0;
+ upper[0] = edge_lengths[0];
+ }
+ if (n_[1] > epsilon)
+ {
+ lower[1] = std::max(
+ (d_ - n_[0] * edge_lengths[0] - n_[2] * edge_lengths[2]) / n_[1], 0.0);
+ upper[1] = std::min(d_ / n_[1], edge_lengths[1]);
+ }
+ else
+ {
+ lower[1] = 0.0;
+ upper[1] = edge_lengths[1];
+ }
+ if (n_[2] > epsilon)
+ {
+ lower[2] = std::max(
+ (d_ - n_[1] * edge_lengths[1] - n_[0] * edge_lengths[0]) / n_[2], 0.0);
+ upper[2] = std::min(d_ / n_[2], edge_lengths[2]);
+ }
+ else
+ {
+ lower[2] = 0.0;
+ upper[2] = edge_lengths[2];
+ }
+}
+
+}
diff --git a/ecell4/core/PlanarSurface.hpp b/ecell4/core/PlanarSurface.hpp
new file mode 100644
index 0000000..14d7542
--- /dev/null
+++ b/ecell4/core/PlanarSurface.hpp
@@ -0,0 +1,71 @@
+#ifndef __ECELL4_PLANAR_SURFACE_HPP
+#define __ECELL4_PLANAR_SURFACE_HPP
+
+#include "Shape.hpp"
+
+namespace ecell4
+{
+
+struct PlanarSurface
+ : public Shape
+{
+
+ PlanarSurface();
+ PlanarSurface(const Real3& origin, const Real3& e0, const Real3& e1);
+ PlanarSurface(const PlanarSurface& rhs);
+ Real is_inside(const Real3& coord) const;
+ Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ bool test_AABB(const Real3& lower, const Real3& upper) const;
+ void bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& u) const;
+
+ const Real3& origin() const
+ {
+ return origin_;
+ }
+
+ const Real3& e0() const
+ {
+ return e0_;
+ }
+
+ const Real3& e1() const
+ {
+ return e1_;
+ }
+
+ const Real3& normal() const
+ {
+ return n_;
+ }
+
+ dimension_kind dimension() const
+ {
+ return TWO;
+ }
+
+protected:
+
+ Real3 origin_, e0_, e1_, n_;
+ Real d_;
+};
+
+inline PlanarSurface create_x_plane(const Real v)
+{
+ return PlanarSurface(Real3(v, 0.0, 0.0), Real3(0.0, 1.0, 0.0), Real3(0.0, 0.0, 1.0));
+}
+
+inline PlanarSurface create_y_plane(const Real v)
+{
+ return PlanarSurface(Real3(0.0, v, 0.0), Real3(1.0, 0.0, 0.0), Real3(0.0, 0.0, 1.0));
+}
+
+inline PlanarSurface create_z_plane(const Real v)
+{
+ return PlanarSurface(Real3(0.0, 0.0, v), Real3(1.0, 0.0, 0.0), Real3(0.0, 1.0, 0.0));
+}
+
+}
+
+#endif /* __ECELL4_PLANAR_SURFACE_HPP */
diff --git a/ecell4/core/RandomNumberGenerator.cpp b/ecell4/core/RandomNumberGenerator.cpp
new file mode 100644
index 0000000..c8a4866
--- /dev/null
+++ b/ecell4/core/RandomNumberGenerator.cpp
@@ -0,0 +1,121 @@
+#include <boost/scoped_ptr.hpp>
+#include <gsl/gsl_rng.h>
+#include <sstream>
+
+#include "RandomNumberGenerator.hpp"
+
+#ifdef WITH_HDF5
+#include "extras.hpp"
+#endif
+
+namespace ecell4
+{
+
+#ifdef WITH_HDF5
+void GSLRandomNumberGenerator::save(H5::CommonFG* root) const
+{
+ using namespace H5;
+
+ boost::scoped_ptr<DataType> optype(new DataType(H5T_OPAQUE, 1));
+ hsize_t bufsize(gsl_rng_size(rng_.get()));
+ DataSpace dataspace(1, &bufsize);
+ optype->setTag("GSLRandomNumberGenerator state type");
+ boost::scoped_ptr<DataSet> dataset(
+ new DataSet(root->createDataSet("rng", *optype, dataspace)));
+ dataset->write((unsigned char*)(gsl_rng_state(rng_.get())), *optype);
+}
+
+void GSLRandomNumberGenerator::load(const H5::CommonFG& root)
+{
+ using namespace H5;
+
+ const DataSet dataset(DataSet(root.openDataSet("rng")));
+ // size_t bufsize(gsl_rng_size(rng_.get()));
+ boost::scoped_ptr<DataType> optype(new DataType(H5T_OPAQUE, 1));
+ optype->setTag("GSLRandomNumberGenerator state type");
+ unsigned char* state = (unsigned char*)(gsl_rng_state(rng_.get()));
+ dataset.read(state, *optype);
+}
+
+void GSLRandomNumberGenerator::save(const std::string& filename) const
+{
+ boost::scoped_ptr<H5::H5File>
+ fout(new H5::H5File(filename.c_str(), H5F_ACC_TRUNC));
+ this->save(fout.get());
+ extras::save_version_information(fout.get(), std::string("ecell4-gsl_number_generator-") + std::string(ECELL4_VERSION));
+}
+
+void GSLRandomNumberGenerator::load(const std::string& filename)
+{
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+ this->load(*fin);
+}
+#endif
+
+Real GSLRandomNumberGenerator::random()
+{
+ return gsl_rng_uniform(rng_.get());
+}
+
+Real GSLRandomNumberGenerator::uniform(Real min, Real max)
+{
+ return gsl_rng_uniform(rng_.get()) * (max - min) + min;
+}
+
+Integer GSLRandomNumberGenerator::uniform_int(Integer min, Integer max)
+{
+ if (max < min)
+ {
+ throw std::invalid_argument(
+ "the max value must be larger than the min value.");
+ }
+
+ const unsigned long int n(max - min + 1);
+ const unsigned long int range(rng_->type->max - rng_->type->min);
+
+ if (n <= range)
+ {
+ return gsl_rng_uniform_int(rng_.get(), n) + min;
+ }
+ else
+ {
+ const Integer m((max - min) / range);
+ Integer k;
+ do
+ {
+ k = min + gsl_rng_uniform_int(rng_.get(), range)
+ + range * gsl_rng_uniform_int(rng_.get(), m + 1);
+ } while (k > max);
+ return k;
+ }
+}
+
+Real GSLRandomNumberGenerator::gaussian(Real sigma, Real mean)
+{
+ return gsl_ran_gaussian(rng_.get(), sigma) + mean;
+}
+
+Integer GSLRandomNumberGenerator::binomial(Real p, Integer n)
+{
+ return gsl_ran_binomial(rng_.get(), p, n);
+}
+
+Real3 GSLRandomNumberGenerator::direction3d(Real length)
+{
+ double x, y, z;
+ gsl_ran_dir_3d(rng_.get(), &x, &y, &z);
+ return Real3(x * length, y * length, z * length);
+}
+
+void GSLRandomNumberGenerator::seed(Integer val)
+{
+ gsl_rng_set(rng_.get(), val);
+}
+
+void GSLRandomNumberGenerator::seed()
+{
+ gsl_rng_set(rng_.get(), unsigned(std::time(0)));
+}
+
+} // ecell4
diff --git a/ecell4/core/RandomNumberGenerator.hpp b/ecell4/core/RandomNumberGenerator.hpp
new file mode 100644
index 0000000..bf3cdb0
--- /dev/null
+++ b/ecell4/core/RandomNumberGenerator.hpp
@@ -0,0 +1,135 @@
+#ifndef __ECELL4_RANDOM_NUMBER_GENERATOR_HPP
+#define __ECELL4_RANDOM_NUMBER_GENERATOR_HPP
+
+#include <ctime>
+#include <vector>
+#include <boost/shared_ptr.hpp>
+#include <gsl/gsl_rng.h>
+#include <gsl/gsl_randist.h>
+
+#include "types.hpp"
+#include "Real3.hpp"
+
+#ifdef WITH_HDF5
+#include <hdf5.h>
+#include <H5Cpp.h>
+#endif
+
+namespace ecell4
+{
+
+class RandomNumberGenerator
+{
+public:
+
+ virtual ~RandomNumberGenerator()
+ {
+ ;
+ }
+
+ virtual Real random() = 0;
+ virtual Real uniform(Real min, Real max) = 0;
+ virtual Integer uniform_int(Integer min, Integer max) = 0;
+ virtual Real gaussian(Real sigma, Real mean = 0.0) = 0;
+ virtual Integer binomial(Real p, Integer n) = 0;
+ virtual Real3 direction3d(Real length = 1.0) = 0;
+
+ virtual void seed(Integer val) = 0;
+ virtual void seed() = 0;
+
+#ifdef WITH_HDF5
+ virtual void save(H5::CommonFG* root) const = 0;
+ virtual void load(const H5::CommonFG& root) = 0;
+ virtual void save(const std::string& filename) const = 0;
+ virtual void load(const std::string& filename) = 0;
+#else
+ void save(const std::string& filename) const
+ {
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+ }
+
+ void load(const std::string& filename)
+ {
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+ }
+#endif
+
+};
+
+template<typename Telem_>
+inline void shuffle(RandomNumberGenerator& rng, std::vector<Telem_>& cont)
+{
+ typedef std::vector<Telem_> container_type;
+ for (typename container_type::size_type i(cont.size()); i > 0;)
+ {
+ --i;
+ typename container_type::size_type const j(rng.uniform_int(0, i));
+ std::swap(cont[i], cont[j]);
+ }
+}
+
+class GSLRandomNumberGenerator
+ : public RandomNumberGenerator
+{
+public:
+
+ typedef boost::shared_ptr<gsl_rng> rng_handle;
+
+public:
+
+ Real random();
+ Real uniform(Real min, Real max);
+ Integer uniform_int(Integer min, Integer max);
+ Real gaussian(Real sigma, Real mean = 0.0);
+ Integer binomial(Real p, Integer n);
+ Real3 direction3d(Real length);
+ void seed(Integer val);
+ void seed();
+
+#ifdef WITH_HDF5
+ void save(H5::CommonFG* root) const;
+ void load(const H5::CommonFG& root);
+ void save(const std::string& filename) const;
+ void load(const std::string& filename);
+#endif
+
+ GSLRandomNumberGenerator()
+ : rng_(gsl_rng_alloc(gsl_rng_mt19937), &gsl_rng_free)
+ {
+ ;
+ }
+
+ GSLRandomNumberGenerator(const Integer myseed)
+ : rng_(gsl_rng_alloc(gsl_rng_mt19937), &gsl_rng_free)
+ {
+ seed(myseed);
+ }
+
+ GSLRandomNumberGenerator(const std::string& filename)
+ : rng_(gsl_rng_alloc(gsl_rng_mt19937), &gsl_rng_free)
+ {
+ load(filename);
+ }
+
+ // GSLRandomNumberGenerator(rng_handle hdl)
+ // : rng_(hdl)
+ // {
+ // ;
+ // }
+
+ // GSLRandomNumberGenerator(gsl_rng* rng = gsl_rng_alloc(gsl_rng_mt19937))
+ // : rng_(rng, &gsl_rng_free)
+ // {
+ // ;
+ // }
+
+protected:
+
+ rng_handle rng_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_RANDOM_NUMBER_GENERATOR_HPP */
diff --git a/ecell4/core/ReactionRule.cpp b/ecell4/core/ReactionRule.cpp
new file mode 100644
index 0000000..28998c1
--- /dev/null
+++ b/ecell4/core/ReactionRule.cpp
@@ -0,0 +1,107 @@
+#include <sstream>
+#include <boost/algorithm/string.hpp>
+
+#include "ReactionRule.hpp"
+#include "Context.hpp"
+
+namespace ecell4
+{
+
+const std::string ReactionRule::as_string() const
+{
+ std::stringstream oss;
+ std::vector<std::string> tmp;
+ for (reactant_container_type::const_iterator i(reactants_.begin());
+ i != reactants_.end(); ++i)
+ {
+ tmp.push_back((*i).serial());
+ }
+ oss << boost::algorithm::join(tmp, "+") << ">";
+ tmp.clear();
+ for (product_container_type::const_iterator i(products_.begin());
+ i != products_.end(); ++i)
+ {
+ tmp.push_back((*i).serial());
+ }
+ oss << boost::algorithm::join(tmp, "+") << "|" << k_;
+ return oss.str();
+}
+
+std::vector<ReactionRule> ReactionRule::generate(const reactant_container_type& reactants) const
+{
+ ReactionRuleExpressionMatcher rrexp(*this);
+ std::vector<ReactionRule> retval;
+ if (!rrexp.match(reactants))
+ {
+ return retval;
+ }
+
+ do
+ {
+ const ReactionRule rr(reactants, rrexp.generate(), this->k());
+ std::vector<ReactionRule>::iterator
+ i(std::find(retval.begin(), retval.end(), rr));
+ if (i != retval.end())
+ {
+ ;
+ }
+ else
+ {
+ retval.push_back(rr);
+ }
+ }
+ while (rrexp.next());
+ return retval;
+}
+
+ReactionRule format_reaction_rule_with_nosort(const ReactionRule& rr)
+{
+ ReactionRule::reactant_container_type reactants;
+ reactants.reserve(rr.reactants().size());
+ for (ReactionRule::reactant_container_type::const_iterator i(rr.reactants().begin());
+ i != rr.reactants().end(); ++i)
+ {
+ reactants.push_back(format_species(*i));
+ }
+
+ ReactionRule::product_container_type products;
+ products.reserve(rr.products().size());
+ for (ReactionRule::product_container_type::const_iterator i(rr.products().begin());
+ i != rr.products().end(); ++i)
+ {
+ products.push_back(format_species(*i));
+ }
+
+ return ReactionRule(reactants, products, rr.k());
+}
+
+ReactionRule format_reaction_rule(const ReactionRule& rr)
+{
+ ReactionRule::reactant_container_type reactants;
+ reactants.reserve(rr.reactants().size());
+ for (ReactionRule::reactant_container_type::const_iterator i(rr.reactants().begin());
+ i != rr.reactants().end(); ++i)
+ {
+ reactants.push_back(format_species(*i));
+ }
+
+ ReactionRule::product_container_type products;
+ products.reserve(rr.products().size());
+ for (ReactionRule::product_container_type::const_iterator i(rr.products().begin());
+ i != rr.products().end(); ++i)
+ {
+ products.push_back(format_species(*i));
+ }
+
+ std::sort(reactants.begin(), reactants.end());
+ std::sort(products.begin(), products.end());
+ return ReactionRule(reactants, products, rr.k());
+ // ReactionRule::reactant_container_type reactants(rr.reactants());
+ // ReactionRule::product_container_type products(rr.products());
+ // std::sort(reactants.begin(), reactants.end());
+ // std::sort(products.begin(), products.end());
+ // return ReactionRule(reactants, products, rr.k());
+ // return rr;
+}
+
+}// ecell4
diff --git a/ecell4/core/ReactionRule.hpp b/ecell4/core/ReactionRule.hpp
new file mode 100644
index 0000000..3f1cb73
--- /dev/null
+++ b/ecell4/core/ReactionRule.hpp
@@ -0,0 +1,180 @@
+#ifndef __ECELL4_REACTION_RULE_HPP
+#define __ECELL4_REACTION_RULE_HPP
+
+// #include <set>
+#include <stdexcept>
+
+#include "types.hpp"
+#include "Species.hpp"
+//#include "Ratelaw.hpp"
+
+
+namespace ecell4
+{
+
+class ReactionRule
+{
+public:
+
+ /**
+ * a type of the container of reactants
+ * std::multiset allows multiple keys with equal values,
+ * but looses the original order at the registration.
+ * when changing this type into the ordered one,
+ * please modify NetworkModel too.
+ */
+ typedef std::vector<Species> reactant_container_type;
+ typedef std::vector<Species> product_container_type;
+
+public:
+
+ enum policy_type
+ {
+ STRICT = 1L << 0,
+ IMPLICIT = 1L << 1,
+ DESTROY = 1L << 2
+ };
+
+public:
+
+ ReactionRule()
+ : k_(0), reactants_(), products_(), policy_(STRICT)
+ {
+ ;
+ }
+
+ ReactionRule(
+ const reactant_container_type& reactants,
+ const product_container_type& products)
+ : k_(0), reactants_(reactants), products_(products), policy_(STRICT)
+ {
+ ;
+ }
+
+ ReactionRule(
+ const reactant_container_type& reactants,
+ const product_container_type& products,
+ const Real& k)
+ : k_(k), reactants_(reactants), products_(products), policy_(STRICT)
+ {
+ ;
+ }
+
+ ReactionRule(
+ const ReactionRule& rr)
+ : k_(rr.k()), reactants_(rr.reactants()), products_(rr.products()), policy_(rr.policy())
+ {
+ ;
+ }
+
+ Real k() const
+ {
+ return k_;
+ }
+
+ const reactant_container_type& reactants() const
+ {
+ return reactants_;
+ }
+
+ const product_container_type& products() const
+ {
+ return products_;
+ }
+
+ void set_k(const Real& k)
+ {
+ if (k < 0)
+ {
+ throw std::invalid_argument("a kinetic rate must be positive.");
+ }
+ k_ = k;
+ }
+
+ void add_reactant(const Species& sp)
+ {
+ reactants_.push_back(sp);
+ }
+
+ void add_product(const Species& sp)
+ {
+ products_.push_back(sp);
+ }
+
+ const policy_type policy() const
+ {
+ return policy_;
+ }
+
+ void set_policy(const policy_type policy)
+ {
+ policy_ = policy;
+ }
+
+ const std::string as_string() const;
+
+ inline Integer count(const reactant_container_type& reactants) const
+ {
+ return this->generate(reactants).size();
+ }
+
+ std::vector<ReactionRule> generate(const reactant_container_type& reactants) const;
+
+ /** Ratelaw related functions.
+ */
+ /*
+ void set_ratelaw(const boost::shared_ptr<Ratelaw> ratelaw)
+ {
+ this->ratelaw_ = ratelaw;
+ }
+
+ boost::shared_ptr<Ratelaw> get_ratelaw() const
+ {
+ return this->ratelaw_.lock();
+ }
+
+ bool has_ratelaw() const
+ {
+ return !(this->ratelaw_.expired());
+ }*/
+
+protected:
+
+ Real k_;
+ reactant_container_type reactants_;
+ product_container_type products_;
+
+ policy_type policy_;
+ //boost::weak_ptr<Ratelaw> ratelaw_;
+};
+
+inline bool operator<(const ReactionRule& lhs, const ReactionRule& rhs)
+{
+ if (lhs.reactants() < rhs.reactants())
+ {
+ return true;
+ }
+ else if (lhs.reactants() > rhs.reactants())
+ {
+ return false;
+ }
+ return (lhs.products() < rhs.products());
+}
+
+inline bool operator==(const ReactionRule& lhs, const ReactionRule& rhs)
+{
+ return ((lhs.reactants() == rhs.reactants())
+ && (lhs.products() == rhs.products()));
+}
+
+inline bool operator!=(const ReactionRule& lhs, const ReactionRule& rhs)
+{
+ return !(lhs == rhs);
+}
+
+ReactionRule format_reaction_rule_with_nosort(const ReactionRule& rr);
+ReactionRule format_reaction_rule(const ReactionRule& rr);
+
+} // ecell4
+
+#endif /* __ECELL4_REACTION_RULE_HPP */
diff --git a/ecell4/core/Real3.cpp b/ecell4/core/Real3.cpp
new file mode 100644
index 0000000..fc6ba55
--- /dev/null
+++ b/ecell4/core/Real3.cpp
@@ -0,0 +1,31 @@
+#include "Real3.hpp"
+
+
+namespace ecell4
+{
+
+Real3& Real3::operator+=(const Real3& rhs)
+{
+ *this = add(*this, rhs);
+ return *this;
+}
+
+Real3& Real3::operator-=(const Real3& rhs)
+{
+ *this = subtract(*this, rhs);
+ return *this;
+}
+
+Real3& Real3::operator*=(const Real3::value_type& rhs)
+{
+ *this = multiply(*this, rhs);
+ return *this;
+}
+
+Real3& Real3::operator/=(const Real3::value_type& rhs)
+{
+ *this = divide(*this, rhs);
+ return *this;
+}
+
+} // ecell4
diff --git a/ecell4/core/Real3.hpp b/ecell4/core/Real3.hpp
new file mode 100644
index 0000000..a5775ea
--- /dev/null
+++ b/ecell4/core/Real3.hpp
@@ -0,0 +1,231 @@
+#ifndef __ECELL4_POSITION3_HPP
+#define __ECELL4_POSITION3_HPP
+
+#include <ostream>
+#include <iomanip>
+#include <functional>
+#include <algorithm>
+#include <cmath>
+#include <boost/array.hpp>
+
+#include <ecell4/core/config.h>
+
+#include "types.hpp"
+#include "functions.hpp"
+
+#include "hash.hpp"
+
+namespace ecell4
+{
+
+struct Real3
+ : public boost::array<Real, 3>
+{
+ typedef boost::array<Real, 3> base_type;
+ typedef base_type::value_type value_type;
+ typedef base_type::size_type size_type;
+
+ Real3& operator+=(const Real3& rhs);
+ Real3& operator-=(const Real3& rhs);
+ Real3& operator*=(const Real3::value_type& rhs);
+ Real3& operator/=(const Real3::value_type& rhs);
+
+ Real3()
+ {
+ (*this)[0] = 0;
+ (*this)[1] = 0;
+ (*this)[2] = 0;
+ }
+
+ Real3(value_type p0, value_type p1, value_type p2)
+ {
+ (*this)[0] = p0;
+ (*this)[1] = p1;
+ (*this)[2] = p2;
+ }
+
+ Real3(const Real3 &rhs)
+ {
+ (*this)[0] = rhs[0];
+ (*this)[1] = rhs[1];
+ (*this)[2] = rhs[2];
+ }
+
+ // Real3(const Real (&a)[3])
+ // : base_type(*reinterpret_cast<const base_type*>(&a))
+ // {
+ // ;
+ // }
+
+ // Real3(const Real a[3])
+ // : base_type(*reinterpret_cast<const base_type*>(a))
+ // {
+ // ;
+ // }
+
+ // Real3(const base_type& a)
+ // : base_type(a)
+ // {
+ // ;
+ // }
+};
+
+inline Real3 add(const Real3& p1, const Real3& p2)
+{
+ Real3 retval;
+ retval[0] = p1[0] + p2[0];
+ retval[1] = p1[1] + p2[1];
+ retval[2] = p1[2] + p2[2];
+ return retval;
+}
+
+inline Real3 subtract(const Real3& p1, const Real3& p2)
+{
+ Real3 retval;
+ retval[0] = p1[0] - p2[0];
+ retval[1] = p1[1] - p2[1];
+ retval[2] = p1[2] - p2[2];
+ return retval;
+}
+
+inline Real3 divide(const Real3& p1, const Real3::value_type& p2)
+{
+ Real3 retval;
+ retval[0] = p1[0] / p2;
+ retval[1] = p1[1] / p2;
+ retval[2] = p1[2] / p2;
+ return retval;
+}
+
+inline Real3 multiply(const Real3& p1, const Real3::value_type& p2)
+{
+ Real3 retval;
+ retval[0] = p1[0] * p2;
+ retval[1] = p1[1] * p2;
+ retval[2] = p1[2] * p2;
+ return retval;
+}
+
+inline Real3 modulo(const Real3& p1, const Real3::value_type& p2)
+{
+ Real3 retval;
+ retval[0] = modulo(p1[0], p2);
+ retval[1] = modulo(p1[1], p2);
+ retval[2] = modulo(p1[2], p2);
+ return retval;
+}
+
+inline Real3 modulo(const Real3& p1, const Real3& p2)
+{
+ Real3 retval;
+ retval[0] = modulo(p1[0], p2[0]);
+ retval[1] = modulo(p1[1], p2[1]);
+ retval[2] = modulo(p1[2], p2[2]);
+ return retval;
+}
+
+inline Real3 abs(const Real3& v)
+{
+ Real3 retval;
+ retval[0] = abs(v[0]);
+ retval[1] = abs(v[1]);
+ retval[2] = abs(v[2]);
+ return retval;
+}
+
+inline Real3::value_type dot_product(
+ const Real3& p1, const Real3& p2)
+{
+ return p1[0] * p2[0] + p1[1] * p2[1] + p1[2] * p2[2];
+}
+
+inline Real3 cross_product(const Real3& p1, const Real3& p2)
+{
+ Real3 retval;
+ retval[0] = p1[1] * p2[2] - p1[2] * p2[1];
+ retval[1] = p1[2] * p2[0] - p1[0] * p2[2];
+ retval[2] = p1[0] * p2[1] - p1[1] * p2[0];
+ return retval;
+}
+
+inline Real3::value_type length_sq(const Real3& r)
+{
+ return pow_2(r[0]) + pow_2(r[1]) + pow_2(r[2]);
+}
+
+inline Real3::value_type length(const Real3& r)
+{
+ return std::sqrt(length_sq(r));
+}
+
+inline Real3 operator+(const Real3& lhs, const Real3& rhs)
+{
+ return add(lhs, rhs);
+}
+
+inline Real3 operator-(const Real3& lhs, const Real3& rhs)
+{
+ return subtract(lhs, rhs);
+}
+
+inline Real3 operator/(
+ const Real3& lhs, const Real3::value_type& rhs)
+{
+ return divide(lhs, rhs);
+}
+
+inline Real3 operator*(
+ const Real3& lhs, const Real3::value_type& rhs)
+{
+ return multiply(lhs, rhs);
+}
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(
+ std::basic_ostream<Tstrm_, Ttraits_>& strm, const Real3& v)
+{
+ strm << std::setprecision(12)
+ << "(" << v[0] << ", " << v[1] << ", " << v[2] << ")";
+ return strm;
+}
+
+inline Real3 ones()
+{
+ return Real3(1.0, 1.0, 1.0);
+}
+
+inline Real3 unitx()
+{
+ return Real3(1.0, 0.0, 0.0);
+}
+
+inline Real3 unity()
+{
+ return Real3(0.0, 1.0, 0.0);
+}
+
+inline Real3 unitz()
+{
+ return Real3(0.0, 0.0, 1.0);
+}
+
+} // ecell4
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<>
+struct hash<ecell4::Real3>
+{
+ typedef ecell4::Real3 argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<argument_type::value_type>()(val[0]) ^
+ hash<argument_type::value_type>()(val[1]) ^
+ hash<argument_type::value_type>()(val[2]);
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+#endif /* __ECELL4_POSITION3_HPP */
diff --git a/ecell4/core/Rod.cpp b/ecell4/core/Rod.cpp
new file mode 100644
index 0000000..cb06eac
--- /dev/null
+++ b/ecell4/core/Rod.cpp
@@ -0,0 +1,224 @@
+#include "Rod.hpp"
+#include "AABB.hpp"
+#include "exceptions.hpp"
+#include "collision.hpp"
+
+
+namespace ecell4
+{
+
+Rod::Rod()
+ : length_(0.5e-6), radius_(2.0e-6), origin_()
+{
+ ;
+}
+
+Rod::Rod(const Real& length, const Real& radius)
+ : length_(length), radius_(radius), origin_()
+{
+ //assert(length_ > 0);
+ //assert(radius_ > 0)
+}
+
+Rod::Rod(const Real& length, const Real& radius, const Real3& origin)
+ : length_(length), radius_(radius), origin_(origin)
+{
+ ;
+}
+
+Rod::Rod(const Rod& rhs)
+ : length_(rhs.length_), radius_(rhs.radius_), origin_(rhs.origin_)
+{
+ ;
+}
+
+const Real& Rod::lengthX() const
+{
+ return length_;
+}
+
+const Real& Rod::radius() const
+{
+ return radius_;
+}
+
+const Real3& Rod::origin() const
+{
+ return origin_;
+}
+
+void Rod::shift(const Real3& vec)
+{
+ origin_ += vec;
+}
+
+Real Rod::is_inside(const Real3& pos) const
+{
+ // if (pos[0] < origin_[0] - length_ * 0.5)
+ // {
+ // const Real3 edge(origin_[0] - length_ * 0.5, origin_[1], origin_[2]);
+ // return ecell4::length(pos - edge) - radius_;
+ // }
+ // else if (pos[0] > origin_[0] + length_ * 0.5)
+ // {
+ // const Real3 edge(origin_[0] + length_ * 0.5, origin_[1], origin_[2]);
+ // return ecell4::length(pos - edge) - radius_;
+ // }
+ // else
+ // {
+ // return sqrt(pow_2(pos[1] - origin_[1]) + pow_2(pos[2] - origin_[2])) - radius_;
+ // }
+ return distance(pos);
+}
+
+Real Rod::distance(const Real3& pos) const
+{
+ return collision::distance_point_capsule(pos, *this);
+}
+
+Real3 Rod::draw_position(boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ // The Cylinder Part
+ if (rng->uniform(-4*radius_, 3*length_) >= 0)
+ {
+ const Real x(rng->uniform(-length_/2, length_/2));
+ const Real theta(rng->uniform(0, M_PI*2));
+ const Real r(sqrt(rng->uniform(0, pow(radius_, 2.0))));
+ return origin_ + Real3(x, r*cos(theta), r*sin(theta));
+ }
+
+ // The Terminal Part
+ const Real theta(rng->uniform(0, M_PI));
+ const Real phi(rng->uniform(0, M_PI));
+ const Real r(pow(rng->uniform(0, pow(radius_, 3.0)), 1.0/3.0));
+ const Real l(r*sin(phi));
+
+ const Integer sign(2*Integer(rng->uniform(0,2))-1);
+ return origin_ + Real3(sign*(length_/2+l*sin(theta)), l*cos(theta), r*cos(phi));
+}
+
+RodSurface Rod::surface() const
+{
+ return RodSurface(length_, radius_, origin_);
+}
+
+bool Rod::test_AABB(const Real3& lower, const Real3& upper) const
+{
+ const Real3 axis(1.0, 0.0, 0.0); //XXX: DEFAULT
+ const Real3 d(axis * length_);
+ const Real3 p0(origin_ - axis * (length_ * 0.5));
+
+ Real t;
+ return collision::intersect_moving_sphere_AABB(
+ Sphere(p0, radius_), d, AABB(lower, upper), t);
+}
+
+RodSurface::RodSurface()
+ : length_(0.5e-6), radius_(2.0e-6), origin_()
+{
+ ;
+}
+
+RodSurface::RodSurface(const Real& length, const Real& radius)
+ : length_(length), radius_(radius), origin_()
+{
+ //assert(length_ > 0);
+ //assert(radius_ > 0)
+}
+
+RodSurface::RodSurface(const Real& length, const Real& radius, const Real3& origin)
+ : length_(length), radius_(radius), origin_(origin)
+{
+ ;
+}
+
+RodSurface::RodSurface(const RodSurface& rhs)
+ : length_(rhs.length_), radius_(rhs.radius_), origin_(rhs.origin_)
+{
+ ;
+}
+
+const Real& RodSurface::lengthX() const
+{
+ return length_;
+}
+
+const Real& RodSurface::radius() const
+{
+ return radius_;
+}
+
+const Real3& RodSurface::origin() const
+{
+ return origin_;
+}
+
+void RodSurface::shift(const Real3& vec)
+{
+ origin_ += vec;
+}
+
+Real RodSurface::is_inside(const Real3& pos) const
+{
+ return distance(pos);
+}
+
+Real RodSurface::distance(const Real3& pos) const
+{
+ return collision::distance_point_capsule(pos, this->inside());
+}
+
+Real3 RodSurface::draw_position(boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ // The Cylinder Part
+ if (rng->uniform(-2*radius_, length_) >= 0)
+ {
+ const Real x(rng->uniform(-length_/2, length_/2));
+ const Real theta(rng->uniform(0, M_PI*2));
+ return origin_ + Real3(x, radius_*sin(theta), radius_*cos(theta));
+ }
+
+ // The Terminal Part
+ const Real theta(rng->uniform(0, M_PI));
+ const Real phi(rng->uniform(0, M_PI));
+ const Real l(radius_*sin(phi));
+
+ const Integer sign(2*Integer(rng->uniform(0,2))-1);
+ return origin_ + Real3(sign*(length_/2+l*sin(theta)), l*cos(theta), radius_*cos(phi));
+}
+
+Rod RodSurface::inside() const
+{
+ return Rod(length_, radius_, origin_);
+}
+
+bool RodSurface::test_AABB(const Real3& lower, const Real3& upper) const
+{
+ // throw NotImplemented("not implemented yet.");
+
+ const Real3 axis(1.0, 0.0, 0.0); //XXX: DEFAULT
+ const Real3 d(axis * length_);
+ const Real3 p0(origin_ - axis * (length_ * 0.5));
+
+ Real t;
+ const AABB b(lower, upper);
+ const bool collide = collision::intersect_moving_sphere_AABB(
+ Sphere(p0, radius_), d, b, t);
+ if (collide)
+ {
+ for (int i(0); i < 8; ++i)
+ {
+ if (is_inside(b.corner(i)) > 0)
+ {
+ return true;
+ }
+ }
+ return false;
+ }
+ else
+ {
+ return false;
+ }
+}
+
+} // ecell4
diff --git a/ecell4/core/Rod.hpp b/ecell4/core/Rod.hpp
new file mode 100644
index 0000000..ecc9f19
--- /dev/null
+++ b/ecell4/core/Rod.hpp
@@ -0,0 +1,92 @@
+#ifndef __ECELL4_ROD_HPP
+#define __ECELL4_ROD_HPP
+
+#include "Shape.hpp"
+
+namespace ecell4
+{
+
+struct RodSurface;
+
+// A Rod is parallel with the x-axis.
+// The center of a Rod is the origin.
+struct Rod
+ : public Shape
+{
+public:
+
+ Rod();
+ Rod(const Real& length, const Real& radius);
+ Rod(const Real& length, const Real& radius, const Real3& origin);
+ Rod(const Rod& rhs);
+ const Real& lengthX() const;
+ const Real& radius() const;
+ const Real3& origin() const;
+ void shift(const Real3& vec);
+ Real is_inside(const Real3& pos) const;
+ Real distance(const Real3& pos) const;
+ Real3 draw_position(boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ RodSurface surface() const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+
+ const Real half_length() const
+ {
+ return length_ * 0.5;
+ }
+
+ inline const Real& length() const
+ {
+ return lengthX();
+ }
+
+ dimension_kind dimension() const
+ {
+ return THREE;
+ }
+
+protected:
+
+ Real length_; // LengthX
+ Real radius_; // LengthY/2
+ Real3 origin_;
+};
+
+struct RodSurface
+ : public Shape
+{
+public:
+
+ RodSurface();
+ RodSurface(const Real& length, const Real& radius);
+ RodSurface(const Real& length, const Real& radius, const Real3& origin);
+ RodSurface(const RodSurface& rhs);
+ const Real& lengthX() const;
+ const Real& radius() const;
+ const Real3& origin() const;
+ void shift(const Real3& vec);
+ Real is_inside(const Real3& pos) const;
+ Real distance(const Real3& pos) const;
+ Real3 draw_position(boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ Rod inside() const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+
+ dimension_kind dimension() const
+ {
+ return TWO;
+ }
+
+ inline const Real& length() const
+ {
+ return lengthX();
+ }
+
+protected:
+
+ Real length_; // LengthX
+ Real radius_; // LengthY/2
+ Real3 origin_; // origin
+};
+
+} // ecell4
+
+#endif /* __ECELL4_ROD_HPP */
diff --git a/ecell4/core/SerialIDGenerator.hpp b/ecell4/core/SerialIDGenerator.hpp
new file mode 100644
index 0000000..04ef342
--- /dev/null
+++ b/ecell4/core/SerialIDGenerator.hpp
@@ -0,0 +1,360 @@
+#ifndef __ECELL4_SERIAL_ID_GENERATOR_HPP
+#define __ECELL4_SERIAL_ID_GENERATOR_HPP
+
+#include <functional>
+#include <boost/type_traits/is_integral.hpp>
+#include <boost/scoped_ptr.hpp>
+
+#include <ecell4/core/config.h>
+
+#ifdef WITH_HDF5
+#include <hdf5.h>
+#include <H5Cpp.h>
+#endif
+
+
+namespace ecell4
+{
+
+namespace detail
+{
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_helper
+{
+ typedef typename Tid_::lot_type type;
+};
+
+template<typename Tid_>
+struct identifier_lot_helper<true, Tid_>
+{
+ typedef Tid_ type;
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_adder_helper
+ : public std::binary_function<Tid_, typename Tid_::lot_type, Tid_>
+{
+ Tid_ operator()(const Tid_& lhs, typename Tid_::lot_type rhs)
+ {
+ return lhs.lot_add(rhs);
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_adder_helper<true, Tid_>
+ : public std::binary_function<Tid_, Tid_, Tid_>
+{
+ Tid_ operator()(const Tid_& lhs, const Tid_& rhs)
+ {
+ return lhs + rhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_advancer_helper
+ : public std::binary_function<Tid_&, typename Tid_::lot_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, const typename Tid_::lot_type& rhs)
+ {
+ lhs.lot_advance(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_advancer_helper<true, Tid_>
+ : public std::binary_function<Tid_&, Tid_, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, const Tid_& rhs)
+ {
+ lhs += rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_retracer_helper
+ : public std::binary_function<Tid_&, typename Tid_::lot_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, const typename Tid_::lot_type& rhs)
+ {
+ lhs.lot_retrace(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_retracer_helper<true, Tid_>
+ : public std::binary_function<Tid_, Tid_, Tid_>
+{
+ Tid_& operator()(Tid_& lhs, const Tid_& rhs)
+ {
+ lhs -= rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_retriever_helper
+ : public std::binary_function<Tid_&, typename Tid_::lot_type, Tid_&>
+{
+ const typename identifier_lot_helper<Vis_integral, Tid_>::type&
+ operator()(const Tid_& lhs)
+ {
+ return lhs.lot();
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_retriever_helper<true, Tid_>
+ : public std::binary_function<Tid_, Tid_, Tid_>
+{
+ typename identifier_lot_helper<true, Tid_>::type& operator()(Tid_& lhs)
+ {
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_helper
+{
+ typedef typename Tid_::serial_type type;
+};
+
+template<typename Tid_>
+struct identifier_serial_helper<true, Tid_>
+{
+ typedef Tid_ type;
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_advancer_helper
+ : public std::binary_function<Tid_&, typename Tid_::serial_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, const typename Tid_::serial_type& rhs)
+ {
+ lhs.serial_advance(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_serial_advancer_helper<true, Tid_>
+ : public std::binary_function<Tid_&, Tid_, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, const Tid_& rhs)
+ {
+ lhs += rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_retracer_helper
+ : public std::binary_function<Tid_&, typename Tid_::serial_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, const typename Tid_::serial_type& rhs)
+ {
+ lhs.serial_retrace(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_serial_retracer_helper<true, Tid_>
+ : public std::binary_function<Tid_, Tid_, Tid_>
+{
+ Tid_& operator()(Tid_& lhs, const Tid_& rhs)
+ {
+ lhs -= rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_retriever_helper
+ : public std::binary_function<Tid_&, typename Tid_::serial_type, Tid_&>
+{
+ const typename identifier_serial_helper<Vis_integral, Tid_>::type&
+ operator()(const Tid_& lhs)
+ {
+ return lhs.serial();
+ }
+};
+
+template<typename Tid_>
+struct identifier_serial_retriever_helper<true, Tid_>
+ : public std::binary_function<Tid_, Tid_, Tid_>
+{
+ typename identifier_serial_helper<true, Tid_>::type& operator()(Tid_& lhs)
+ {
+ return lhs;
+ }
+};
+
+} // namespace detail
+
+template<typename Tid_>
+struct identifier_lot
+ : public detail::identifier_lot_helper<boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_adder
+ : public detail::identifier_lot_adder_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_advancer
+ : public detail::identifier_lot_advancer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_retracer
+ : public detail::identifier_lot_retracer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_retriever
+ : public detail::identifier_lot_retriever_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial
+ : public detail::identifier_serial_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial_advancer
+ : public detail::identifier_serial_advancer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial_retracer
+ : public detail::identifier_serial_retracer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial_retriever
+ : public detail::identifier_serial_retriever_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+Tid_ lot_add(const Tid_& lhs, const typename identifier_lot<Tid_>::type& rhs)
+{
+ return identifier_lot_adder<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+Tid_& lot_advance(Tid_& lhs, const typename identifier_lot<Tid_>::type& rhs)
+
+{
+ return identifier_lot_advancer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+Tid_& lot_retrace(Tid_& lhs, const typename identifier_lot<Tid_>::type& rhs)
+{
+ return identifier_lot_retracer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+typename identifier_lot<Tid_>::type lot(Tid_& lhs)
+{
+ return identifier_lot_retriever<Tid_>()(lhs);
+}
+
+template<typename Tid_>
+Tid_& serial_advance(
+ Tid_& lhs, const typename identifier_serial<Tid_>::type& rhs)
+{
+ return identifier_serial_advancer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+Tid_& serial_retrace(
+ Tid_& lhs, const typename identifier_serial<Tid_>::type& rhs)
+{
+ return identifier_serial_retracer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+typename identifier_serial<Tid_>::type serial(Tid_& lhs)
+{
+ return identifier_serial_retriever<Tid_>()(lhs);
+}
+
+template<typename Tid_>
+struct SerialIDGenerator
+{
+public:
+
+ typedef Tid_ identifier_type;
+ typedef typename identifier_lot<identifier_type>::type lot_type;
+
+public:
+
+ SerialIDGenerator(const lot_type& lot = lot_type())
+ : next_(lot_add(identifier_type(), lot))
+ {
+ ;
+ }
+
+ identifier_type operator()()
+ {
+ return serial_advance(next_, 1);
+ }
+
+#ifdef WITH_HDF5
+ void save(H5::CommonFG* root) const
+ {
+ using namespace H5;
+
+ boost::scoped_ptr<DataType> optype(new DataType(H5T_OPAQUE, 1));
+ hsize_t bufsize(sizeof(identifier_type));
+ DataSpace dataspace(1, &bufsize);
+ optype->setTag("SerialIDGenerator state type");
+ boost::scoped_ptr<DataSet> dataset(
+ new DataSet(root->createDataSet("idgen", *optype, dataspace)));
+ dataset->write((unsigned char*)(&next_), *optype);
+ }
+
+ void load(const H5::CommonFG& root)
+ {
+ using namespace H5;
+
+ const DataSet dataset(DataSet(root.openDataSet("idgen")));
+ boost::scoped_ptr<DataType> optype(new DataType(H5T_OPAQUE, 1));
+ optype->setTag("SerialIDGenerator state type");
+ identifier_type state;
+ dataset.read((unsigned char*)(&state), *optype);
+ next_ = state;
+ }
+#endif
+
+private:
+
+ identifier_type next_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_SERIAL_ID_GENERATOR_HPP */
diff --git a/ecell4/core/Shape.hpp b/ecell4/core/Shape.hpp
new file mode 100644
index 0000000..8f8124d
--- /dev/null
+++ b/ecell4/core/Shape.hpp
@@ -0,0 +1,47 @@
+#ifndef __ECELL4_SHAPE_HPP
+#define __ECELL4_SHAPE_HPP
+
+#include "Real3.hpp"
+#include "RandomNumberGenerator.hpp"
+
+
+namespace ecell4
+{
+
+struct Shape
+{
+ typedef enum
+ {
+ ONE = 1,
+ TWO = 2,
+ THREE = 3,
+ UNDEF = 4,
+ } dimension_kind;
+
+ virtual ~Shape()
+ {
+ ; // do nothing
+ }
+
+ virtual dimension_kind dimension() const = 0;
+ // virtual dimension_kind dimension() const
+ // {
+ // return THREE;
+ // }
+
+ virtual Real is_inside(const Real3& coord) const = 0;
+ virtual Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const = 0;
+ virtual bool test_AABB(const Real3& l, const Real3& u) const = 0;
+
+ virtual void bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& upper) const
+ {
+ lower = Real3(0.0, 0.0, 0.0);
+ upper = edge_lengths;
+ }
+};
+
+} // ecell4
+
+#endif /* __ECELL4_SHAPE_HPP */
diff --git a/ecell4/core/Simulator.hpp b/ecell4/core/Simulator.hpp
new file mode 100644
index 0000000..3ac3374
--- /dev/null
+++ b/ecell4/core/Simulator.hpp
@@ -0,0 +1,83 @@
+#ifndef __ECELL4_SIMULATOR_HPP
+#define __ECELL4_SIMULATOR_HPP
+
+#include <vector>
+#include "types.hpp"
+#include "ReactionRule.hpp"
+
+
+namespace ecell4
+{
+
+class Simulator
+{
+public:
+
+ virtual ~Simulator()
+ {
+ ; // do nothing
+ }
+
+ // SimulatorTraits
+
+ /**
+ * initialize
+ */
+ virtual void initialize() = 0;
+
+ /**
+ * get current time.
+ * @return time Real
+ */
+ virtual Real t() const = 0;
+
+ /**
+ * get step interval.
+ * @return dt Real
+ */
+ virtual Real dt() const = 0;
+
+ /**
+ * set step interval.
+ */
+ virtual void set_dt(const Real& dt) = 0;
+
+ /**
+ * get the number of steps.
+ * @return the number of steps Integer
+ */
+ virtual Integer num_steps() const = 0;
+
+ /**
+ * step.
+ */
+ virtual void step() = 0;
+
+ /**
+ * step and return true if the next time is less than upto.
+ * if not, step till upto and return false.
+ * @return if the simulator does not rearch upto
+ */
+ virtual bool step(const Real& upto) = 0;
+
+ /**
+ * get next time (t + dt).
+ * @return next time Real
+ */
+ inline Real next_time() const
+ {
+ return t() + dt();
+ }
+
+ /**
+ * @return if any reaction occurs at the last step or not
+ */
+ virtual bool check_reaction() const
+ {
+ return false;
+ }
+};
+
+}
+
+#endif /* __ECELL4_SIMULATOR_HPP */
diff --git a/ecell4/core/SimulatorBase.hpp b/ecell4/core/SimulatorBase.hpp
new file mode 100644
index 0000000..7e7e4e5
--- /dev/null
+++ b/ecell4/core/SimulatorBase.hpp
@@ -0,0 +1,250 @@
+#ifndef __ECELL4_SIMULATOR_BASE_HPP
+#define __ECELL4_SIMULATOR_BASE_HPP
+
+#include <time.h>
+
+#include "Simulator.hpp"
+#include "EventScheduler.hpp"
+#include "observers.hpp"
+
+
+namespace ecell4
+{
+
+template <typename Tmodel_, typename Tworld_>
+class SimulatorBase
+ : public Simulator
+{
+public:
+
+ typedef Tmodel_ model_type;
+ typedef Tworld_ world_type;
+
+protected:
+
+ struct ObserverEvent: Event
+ {
+ ObserverEvent(
+ SimulatorBase<model_type, world_type>* sim, Observer* obs, const Real& t)
+ : Event(t), sim_(sim), obs_(obs), running_(true)
+ {
+ time_ = obs_->next_time();
+ }
+
+ virtual ~ObserverEvent()
+ {
+ ;
+ }
+
+ virtual void fire()
+ {
+ const boost::shared_ptr<Space> space = sim_->world();
+ running_ = obs_->fire(sim_, space);
+ // running_ = obs_->fire(sim_, sim_->world());
+ // running_ = obs_->fire(sim_, static_cast<const Space*>(sim_->world().get()));
+ time_ = obs_->next_time();
+ }
+
+ bool running() const
+ {
+ return running_;
+ }
+
+ protected:
+
+ SimulatorBase<model_type, world_type>* sim_;
+ Observer* obs_;
+ bool running_;
+ };
+
+ struct observer_every
+ {
+ bool operator()(boost::shared_ptr<Observer> const& val) const
+ {
+ return val->every();
+ }
+ };
+
+public:
+
+ SimulatorBase(const boost::shared_ptr<model_type>& model,
+ const boost::shared_ptr<world_type>& world)
+ : model_(model), world_(world), num_steps_(0)
+ {
+ world_->bind_to(model_);
+ }
+
+ SimulatorBase(const boost::shared_ptr<world_type>& world)
+ : world_(world), num_steps_(0)
+ {
+ if (boost::shared_ptr<model_type> bound_model = world_->lock_model())
+ {
+ model_ = bound_model;
+ }
+ else
+ {
+ throw std::invalid_argument("A world must be bound to a model.");
+ }
+ }
+
+ virtual ~SimulatorBase()
+ {
+ ; // do nothing
+ }
+
+ const boost::shared_ptr<model_type>& model() const
+ {
+ return model_;
+ }
+
+ const boost::shared_ptr<world_type>& world() const
+ {
+ return world_;
+ }
+
+ /**
+ * get the number of steps.
+ * @return the number of steps Integer
+ */
+ Integer num_steps() const
+ {
+ return num_steps_;
+ }
+
+ virtual Real t() const
+ {
+ return (*world_).t();
+ }
+
+ virtual void set_t(const Real& t)
+ {
+ (*world_).set_t(t);
+ }
+
+ /**
+ * set step interval.
+ */
+ virtual void set_dt(const Real& dt)
+ {
+ std::cerr << "WARN: set_dt(const Real&) was just ignored." << std::endl;
+ }
+
+ void run(const Real& duration)
+ {
+ const Real upto(t() + duration);
+ while (step(upto))
+ {
+ ; // do nothing
+ }
+ }
+
+ void run(const Real& duration, const boost::shared_ptr<Observer>& observer)
+ {
+ std::vector<boost::shared_ptr<Observer> > observers;
+ observers.push_back(observer);
+ run(duration, observers);
+ }
+
+ bool fire_observers(
+ const std::vector<boost::shared_ptr<Observer> >::iterator begin,
+ const std::vector<boost::shared_ptr<Observer> >::iterator end)
+ {
+ bool retval = true;
+ for (std::vector<boost::shared_ptr<Observer> >::iterator
+ i(begin); i != end; ++i)
+ {
+ // if (!(*i)->fire(this, static_cast<const Space*>(world_.get())))
+ if (!(*i)->fire(this, world_))
+ {
+ retval = false;
+ }
+ }
+ return retval;
+ }
+
+ void run(const Real& duration, std::vector<boost::shared_ptr<Observer> > observers)
+ {
+ const Real upto(t() + duration);
+
+ std::vector<boost::shared_ptr<Observer> >::iterator
+ offset(std::partition(
+ observers.begin(), observers.end(), observer_every()));
+
+ for (std::vector<boost::shared_ptr<Observer> >::iterator i(observers.begin());
+ i != observers.end(); ++i)
+ {
+ // (*i)->initialize(world_.get());
+ (*i)->initialize(world_);
+ }
+
+ EventScheduler scheduler;
+ // for (std::vector<boost::shared_ptr<Observer> >::const_iterator
+ // i(offset); i != observers.end(); ++i)
+ for (std::vector<boost::shared_ptr<Observer> >::const_iterator
+ i(observers.begin()); i != observers.end(); ++i)
+ {
+ scheduler.add(boost::shared_ptr<Event>(
+ new ObserverEvent(this, (*i).get(), t())));
+ }
+
+ while (true)
+ {
+ bool running = true;
+ while (next_time() < std::min(scheduler.next_time(), upto))
+ {
+ step();
+
+ if (!fire_observers(observers.begin(), offset))
+ {
+ running = false;
+ break;
+ }
+ }
+
+ if (!running)
+ {
+ break;
+ }
+ else if (upto >= scheduler.next_time())
+ {
+ step(scheduler.next_time());
+ if (!fire_observers(observers.begin(), offset))
+ {
+ running = false;
+ }
+ EventScheduler::value_type top(scheduler.pop());
+ top.second->fire();
+ running = (
+ running && static_cast<ObserverEvent*>(top.second.get())->running());
+ scheduler.add(top.second);
+ if (!running)
+ {
+ break;
+ }
+ }
+ else
+ {
+ step(upto);
+ fire_observers(observers.begin(), offset);
+ break;
+ }
+ }
+
+ for (std::vector<boost::shared_ptr<Observer> >::iterator i(observers.begin());
+ i != observers.end(); ++i)
+ {
+ // (*i)->finalize(world_.get());
+ (*i)->finalize(world_);
+ }
+ }
+
+protected:
+
+ boost::shared_ptr<model_type> model_;
+ boost::shared_ptr<world_type> world_;
+ Integer num_steps_;
+};
+
+}
+
+#endif /* __ECELL4_SIMULATOR_BASE_HPP */
diff --git a/ecell4/core/SimulatorFactory.hpp b/ecell4/core/SimulatorFactory.hpp
new file mode 100644
index 0000000..ed0670f
--- /dev/null
+++ b/ecell4/core/SimulatorFactory.hpp
@@ -0,0 +1,49 @@
+#ifndef __ECELL4_SIMULATOR_FACTORY_HPP
+#define __ECELL4_SIMULATOR_FACTORY_HPP
+
+#include "Space.hpp"
+#include "Model.hpp"
+#include "Simulator.hpp"
+
+
+namespace ecell4
+{
+
+template <typename Tworld_, typename Tsim_>
+class SimulatorFactory
+{
+public:
+
+ typedef Tworld_ world_type;
+ typedef Tsim_ simulator_type;
+
+public:
+
+ SimulatorFactory()
+ {
+ ; // do nothing
+ }
+
+ virtual ~SimulatorFactory()
+ {
+ ; // do nothing
+ }
+
+ virtual Space* create_world(const std::string filename) const = 0;
+ virtual Space* create_world(const Real3& edge_lengths) const = 0;
+
+ virtual Space* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ throw NotSupported("not supported yet");
+ }
+
+ virtual Simulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const = 0;
+ virtual Simulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const = 0;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_SIMULATOR_FACTORY_HPP */
diff --git a/ecell4/core/Space.hpp b/ecell4/core/Space.hpp
new file mode 100644
index 0000000..04eb33f
--- /dev/null
+++ b/ecell4/core/Space.hpp
@@ -0,0 +1,248 @@
+#ifndef __ECELL4_SPACE_HPP
+#define __ECELL4_SPACE_HPP
+
+#include <stdexcept>
+
+#include "exceptions.hpp"
+#include "types.hpp"
+#include "Real3.hpp"
+#include "Species.hpp"
+#include "Particle.hpp"
+
+#include <iostream>
+
+namespace ecell4
+{
+
+class Space
+{
+public:
+
+ typedef enum
+ {
+ ELSE,
+ PARTICLE,
+ LATTICE,
+ COMPARTMENT,
+ SUBVOLUME
+ } space_kind;
+
+public:
+
+ Space()
+ {
+ ;
+ }
+
+ virtual ~Space()
+ {
+ ; // do nothing
+ }
+
+ // SpaceTraits
+
+ // virtual const Real t() const = 0; //XXX: This doesn't work with Python35 MSVC2015
+ virtual const Real t() const
+ {
+ return 0.0; //XXX: Just for debugging
+ }
+
+ virtual void set_t(const Real& t) = 0;
+
+ virtual void save(const std::string& filename) const = 0;
+ //XXX: This doesn't work with Python35 MSVC2015
+ // virtual void save(const std::string& filename) const
+ // {
+ // throw NotSupported(
+ // "save(const std::string) is not supported by this space class");
+ // }
+
+ virtual void load(const std::string& filename)
+ {
+ throw NotSupported(
+ "load(const std::string) is not supported by this space class");
+ }
+
+ // CompartmentSpaceTraits
+
+ /**
+ * get volume.
+ * this function is a part of the trait of CompartmentSpace.
+ * @return a volume (m^3) Real
+ */
+ virtual const Real volume() const
+ {
+ throw NotSupported("volume() is not supported by this space class");
+ }
+
+ /**
+ * get the number of species in this space.
+ * this function is a part of the trait of CompartmentSpace.
+ * @return a number of species Integer
+ */
+ virtual Integer num_species() const
+ {
+ throw NotSupported("num_species() is not supported by this space class");
+ }
+
+ /**
+ * return if the species is in this space or not.
+ * this function is a part of the trait of CompartmentSpace.
+ * @param sp a species
+ * @return if the species is in this space
+ */
+ virtual bool has_species(const Species& sp) const
+ {
+ throw NotSupported(
+ "has_species(const Species&) is not supported by this space class");
+ }
+
+ /**
+ * get the number of molecules
+ * this function is a part of the trait of CompartmentSpace.
+ * @param sp a species
+ * @return a number of molecules Integer
+ */
+ virtual Integer num_molecules(const Species& sp) const
+ {
+ throw NotSupported(
+ "num_molecules(const Species&) is not supported"
+ " by this space class");
+ }
+
+ virtual Integer num_molecules_exact(const Species& sp) const
+ {
+ throw NotSupported(
+ "num_molecules_exact(const Species&) is not supported"
+ " by this space class");
+ }
+
+ virtual Real get_value(const Species& sp) const
+ {
+ throw NotSupported(
+ "get_value(const Species&) is not supported"
+ " by this space class");
+ }
+
+ virtual Real get_value_exact(const Species& sp) const
+ {
+ throw NotSupported(
+ "get_value_exact(const Species&) is not supported"
+ " by this space class");
+ }
+
+ // ParticleSpaceTraits
+
+ /**
+ * get the axes lengths of a cuboidal region.
+ * this function is a part of the trait of ParticleSpace.
+ * @return edge lengths Real3
+ */
+ virtual const Real3& edge_lengths() const
+ {
+ throw NotSupported(
+ "edge_lengths() is not supported by this space class");
+ }
+
+ /**
+ * get the actual axes lengths of a cuboidal region.
+ * this function is a part of the trait of ParticleSpace.
+ * return edge lengths as a default.
+ * overload this function if the actual size is not equal to
+ * edge lengths.
+ * @return actual edge lengths Real3
+ */
+ virtual Real3 actual_lengths() const
+ {
+ return edge_lengths();
+ }
+
+ /**
+ * get the number of particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @return a number of particles Integer
+ */
+ virtual Integer num_particles() const
+ {
+ throw NotSupported(
+ "num_particles() is not supported by this space class");
+ }
+
+ /**
+ * get the number of particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @param sp a species
+ * @return a number of particles Integer
+ */
+ virtual Integer num_particles(const Species& sp) const
+ {
+ throw NotSupported(
+ "num_particles(const Species&) is not supported"
+ " by this space class");
+ }
+
+ virtual Integer num_particles_exact(const Species& sp) const
+ {
+ throw NotSupported(
+ "num_particles_exact(const Species&) is not supported"
+ " by this space class");
+ }
+
+ /**
+ * check if the particle exists.
+ * this function is a part of the trait of ParticleSpace.
+ * @param pid an ID for the particle
+ * @return if the particle exists or not bool
+ */
+ virtual bool has_particle(const ParticleID& pid) const
+ {
+ throw NotSupported(
+ "has_particle(const ParticleID&) is not supported"
+ " by this space class");
+ }
+
+ virtual std::pair<ParticleID, Particle> get_particle(const ParticleID& pid) const
+ {
+ throw NotSupported(
+ "get_particle(const ParticleID&) is not supported"
+ " by this space class");
+ }
+
+ /**
+ * get all particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @return a list of particles
+ */
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles() const
+ {
+ throw NotSupported(
+ "list_particles() is not supported by this space class.");
+ }
+
+ /**
+ * get particles.
+ * this function is a part of the trait of ParticleSpace.
+ * @param sp a species
+ * @return a list of particles
+ */
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles(const Species& sp) const
+ {
+ throw NotSupported(
+ "list_particles(const Species&) is not supported"
+ " by this space class");
+ }
+
+ virtual std::vector<std::pair<ParticleID, Particle> >
+ list_particles_exact(const Species& sp) const
+ {
+ throw NotSupported(
+ "list_particles_exact(const Species&) is not supported"
+ " by this space class");
+ }
+};
+
+} // ecell4
+
+#endif /* __ECELL4_SPACE_HPP */
diff --git a/ecell4/core/Species.cpp b/ecell4/core/Species.cpp
new file mode 100644
index 0000000..27537a4
--- /dev/null
+++ b/ecell4/core/Species.cpp
@@ -0,0 +1,375 @@
+#include "Species.hpp"
+#include "Context.hpp"
+
+#include <algorithm>
+
+
+namespace ecell4
+{
+
+bool Species::operator==(const Species& rhs) const
+{
+ return (serial() == rhs.serial());
+}
+
+bool Species::operator!=(const Species& rhs) const
+{
+ return (serial() != rhs.serial());
+}
+
+bool Species::operator<(const Species& rhs) const
+{
+ return (serial() < rhs.serial());
+}
+
+bool Species::operator>(const Species& rhs) const
+{
+ return (serial() > rhs.serial());
+}
+
+Integer Species::count(const Species& sp) const
+{
+ return count_spmatches(*this, sp);
+}
+
+void Species::add_unit(const UnitSpecies& usp)
+{
+ if (usp.name() == "")
+ {
+ throw NotSupported("UnitSpecies must have a name.");
+ }
+ else if (serial_ != "")
+ {
+ serial_ += "." + usp.serial();
+ }
+ else
+ {
+ serial_ = usp.serial();
+ }
+}
+
+std::vector<std::pair<std::string, std::string> > Species::list_attributes() const
+{
+ std::vector<std::pair<std::string, std::string> > retval;
+ for (attributes_container_type::const_iterator
+ i(attributes_.begin()); i != attributes_.end(); ++i)
+ {
+ retval.push_back(*i);
+ }
+ return retval;
+}
+
+std::string Species::get_attribute(const std::string& name_attr) const
+{
+ attributes_container_type::const_iterator
+ i(attributes_.find(name_attr));
+ if (i == attributes_.end())
+ {
+ std::ostringstream message;
+ message << "attribute [" << name_attr << "] not found";
+ throw NotFound(message.str()); // use boost::format if it's allowed
+ }
+
+ return (*i).second;
+}
+
+void Species::set_attribute(const std::string& name_attr, const std::string& value)
+{
+ attributes_[name_attr] = value;
+}
+
+void Species::set_attributes(const Species& sp)
+{
+ attributes_ = sp.attributes();
+}
+
+void Species::overwrite_attributes(const Species& sp)
+{
+ const attributes_container_type& attrs(sp.attributes());
+ for (attributes_container_type::const_iterator i(attrs.begin());
+ i != attrs.end(); ++i)
+ {
+ this->set_attribute((*i).first, (*i).second);
+ }
+}
+
+void Species::remove_attribute(const std::string& name_attr)
+{
+ attributes_container_type::iterator
+ i(attributes_.find(name_attr));
+ if (i == attributes_.end())
+ {
+ std::ostringstream message;
+ message << "attribute [" << name_attr << "] not found";
+ throw NotFound(message.str()); // use boost::format if it's allowed
+ }
+
+ attributes_.erase(i);
+}
+
+bool Species::has_attribute(const std::string& name_attr) const
+{
+ return (attributes_.find(name_attr) != attributes_.end());
+}
+
+class unit_species_comparerator
+{
+public:
+
+ // typedef Species::container_type::size_type index_type;
+ typedef unsigned int index_type;
+ typedef std::pair<index_type, std::string> site_type;
+ typedef utils::get_mapper_mf<std::string, std::vector<site_type> >::type
+ connection_container_type;
+
+public:
+
+ unit_species_comparerator(const Species& sp)
+ : root_(sp.units())
+ {
+ initialize();
+ }
+
+ const std::vector<UnitSpecies>& units() const
+ {
+ return root_;
+ }
+
+ void initialize()
+ {
+ connections_.clear();
+ for (index_type idx(0); idx < root_.size(); ++idx)
+ {
+ const UnitSpecies usp(root_.at(idx));
+ for (UnitSpecies::container_type::const_iterator i(usp.begin());
+ i != usp.end(); ++i)
+ {
+ if ((*i).second.second == "" || is_wildcard((*i).second.second))
+ {
+ continue;
+ }
+
+ if (connections_.find((*i).second.second) == connections_.end())
+ {
+ connections_.insert(std::make_pair(
+ (*i).second.second, std::vector<site_type>()));
+ }
+ connections_[(*i).second.second].push_back(
+ std::make_pair(idx, (*i).first));
+ }
+ }
+ }
+
+ int compare(const index_type& val1, const index_type& val2)
+ {
+ if (val1 == val2)
+ {
+ return 0;
+ }
+
+ const std::pair<index_type, index_type> pair_key((val1 < val2)?
+ std::make_pair(val1, val2) : std::make_pair(val1, val2));
+ if (std::binary_search(ignores_.begin(), ignores_.end(), pair_key))
+ {
+ return 0;
+ }
+
+ const UnitSpecies& lhs(root_.at(val1));
+ const UnitSpecies& rhs(root_.at(val2));
+
+ if (lhs.name() != rhs.name())
+ {
+ return (lhs.name() < rhs.name()? 1 : -1);
+ }
+
+ UnitSpecies::container_type::const_iterator
+ i(lhs.begin()), j(rhs.begin());
+ while (i != lhs.end() && j != rhs.end())
+ {
+ if ((*i).first != (*j).first)
+ {
+ // std::cout << "[1] " << lhs.serial() << "(" << val1 << ") vs "
+ // << rhs.serial() << "(" << val2 << ") -> " << (*i).first
+ // << " < " << (*j).first << std::endl;
+ return ((*i).first < (*j).first? 1 : -1);
+ }
+ else if ((*i).second.first != (*j).second.first)
+ {
+ // std::cout << "[2] " << lhs.serial() << "(" << val1 << ") vs "
+ // << rhs.serial() << "(" << val2 << ")" << std::endl;
+ return ((*i).second.first < (*j).second.first? 1 : -1);
+ }
+ else if (((*i).second.second == "") != ((*j).second.second == ""))
+ {
+ // std::cout << "[3] " << lhs.serial() << "(" << val1 << ") vs "
+ // << rhs.serial() << "(" << val2 << ") -> '"
+ // << (*i).second.second << "' < '" << (*j).second.second
+ // << "'" << std::endl;
+ return ((*i).second.second == ""? 1 : -1);
+ }
+
+ ++i;
+ ++j;
+ }
+
+ if (lhs.num_sites() != rhs.num_sites())
+ {
+ return (lhs.num_sites() < rhs.num_sites()? 1 : -1);
+ }
+
+ ignores_.insert(
+ std::lower_bound(ignores_.begin(), ignores_.end(), pair_key),
+ pair_key);
+ i = lhs.begin();
+ j = rhs.begin();
+ while (i != lhs.end() && j != rhs.end())
+ {
+ if ((*i).second.second != "" && (*i).second.second != "")
+ {
+ const std::vector<site_type>&
+ pair1(connections_[(*i).second.second]);
+ const std::vector<site_type>&
+ pair2(connections_[(*j).second.second]);
+ const site_type& target1(
+ (pair1[0].first == val1 && pair1[0].second == (*i).first)?
+ pair1[1] : pair1[0]);
+ const site_type& target2(
+ (pair2[0].first == val2 && pair2[0].second == (*j).first)?
+ pair2[1] : pair2[0]);
+ if (target1.second != target2.second)
+ {
+ ignores_.pop_back();
+ return (target1.second < target2.second? 1 : -1);
+ }
+
+ const int retval(compare(target1.first, target2.first));
+ // std::cout << "[0] " << lhs.serial() << "(" << val1 << ") vs "
+ // << rhs.serial() << "(" << val2 << ") -> " << retval
+ // << std::endl;
+ if (retval != 0)
+ {
+ ignores_.pop_back();
+ return retval;
+ }
+ }
+
+ ++i;
+ ++j;
+ }
+ ignores_.pop_back();
+ return 0;
+ }
+
+ bool operator()(const index_type& val1, const index_type& val2)
+ {
+ // return val1 < val2;
+ ignores_.clear();
+ return 0 < compare(val1, val2);
+ }
+
+ void reorder_units(
+ std::vector<unsigned int>& unit_indices, const unsigned int& idx,
+ unsigned int& stride)
+ {
+ if (unit_indices[idx] != root_.size())
+ {
+ return;
+ }
+
+ const UnitSpecies& usp(root_.at(idx));
+
+ unit_indices[idx] = stride;
+ ++stride;
+
+ for (UnitSpecies::container_type::const_iterator i(usp.begin());
+ i != usp.end(); ++i)
+ {
+ if ((*i).second.second == "" || is_wildcard((*i).second.second))
+ {
+ continue;
+ }
+
+ // const std::vector<unit_species_comparerator::site_type>&
+ // pair((*connections_.find((*i).second.second)).second);
+ const std::vector<unit_species_comparerator::site_type>&
+ pair(connections_[(*i).second.second]);
+ const unit_species_comparerator::site_type&
+ tgt((pair[0].first == idx && pair[0].second == (*i).first)?
+ pair[1] : pair[0]);
+
+ reorder_units(unit_indices, tgt.first, stride);
+ }
+ }
+
+protected:
+
+ const std::vector<UnitSpecies> root_;
+ connection_container_type connections_;
+ std::vector<std::pair<index_type, index_type> > ignores_;
+};
+
+Species format_species(const Species& sp)
+{
+ unit_species_comparerator comp(sp);
+ const std::vector<UnitSpecies>::size_type num_units = comp.units().size();
+
+ std::vector<unit_species_comparerator::index_type> units;
+ for (unit_species_comparerator::index_type i(0); i < num_units; ++i)
+ {
+ units.push_back(i);
+ }
+
+ std::sort(units.begin(), units.end(), comp);
+
+ std::vector<unit_species_comparerator::index_type>
+ next(num_units, num_units);
+ unsigned int stride(0);
+ for (unit_species_comparerator::index_type i(0); i < num_units; ++i)
+ {
+ const unit_species_comparerator::index_type idx(units[i]);
+ comp.reorder_units(next, idx, stride);
+ }
+ for (unsigned int i(0); i < num_units; ++i)
+ {
+ units[next[i]] = i;
+ }
+
+ Species newsp;
+ utils::get_mapper_mf<std::string, std::string>::type cache;
+ stride = 1;
+ std::stringstream ss;
+ for (std::vector<unit_species_comparerator::index_type>::const_iterator
+ i(units.begin()); i != units.end(); ++i)
+ {
+ UnitSpecies usp(sp.units().at(*i));
+ for (UnitSpecies::container_type::size_type j(0);
+ j < static_cast<UnitSpecies::container_type::size_type>(usp.num_sites()); ++j)
+ {
+ UnitSpecies::container_type::value_type& site(usp.at(j));
+ if (site.second.second == "" || is_wildcard(site.second.second))
+ {
+ continue;
+ }
+
+ utils::get_mapper_mf<std::string, std::string>::type::const_iterator
+ it(cache.find(site.second.second));
+ if (it == cache.end())
+ {
+ ss << stride;
+ cache.insert(std::make_pair(site.second.second, ss.str()));
+ site.second.second = ss.str();
+ ++stride;
+ ss.clear();
+ ss.str("");
+ }
+ else
+ {
+ site.second.second = (*it).second;
+ }
+ }
+ newsp.add_unit(usp);
+ }
+ return newsp;
+}
+
+} // ecell4
diff --git a/ecell4/core/Species.hpp b/ecell4/core/Species.hpp
new file mode 100644
index 0000000..dc12771
--- /dev/null
+++ b/ecell4/core/Species.hpp
@@ -0,0 +1,193 @@
+#ifndef __ECELL4_SPECIES_HPP
+#define __ECELL4_SPECIES_HPP
+
+#include <string>
+#include <vector>
+#include <map>
+#include <sstream>
+#include <algorithm>
+#include <boost/algorithm/string.hpp>
+
+#include <ecell4/core/config.h>
+
+#include "hash.hpp"
+#include "get_mapper_mf.hpp"
+#include "types.hpp"
+#include "exceptions.hpp"
+#include "UnitSpecies.hpp"
+
+
+namespace ecell4
+{
+
+class Species
+{
+public:
+
+ typedef UnitSpecies::serial_type serial_type; //XXX: std::string
+ typedef std::vector<UnitSpecies> container_type;
+
+protected:
+
+ typedef utils::get_mapper_mf<std::string, std::string>::type
+ attributes_container_type;
+
+public:
+
+ Species()
+ : serial_(""), attributes_()
+ {
+ ; // do nothing
+ }
+
+ explicit Species(const serial_type& name)
+ : serial_(name), attributes_()
+ {
+ ;
+ }
+
+ Species(
+ const serial_type& name, const std::string& radius, const std::string& D,
+ const std::string location = "")
+ : serial_(name), attributes_()
+ {
+ set_attribute("radius", radius);
+ set_attribute("D", D);
+ set_attribute("location", location);
+ }
+
+ Species(const Species& another)
+ : serial_(another.serial()), attributes_()
+ {
+ const std::vector<std::pair<std::string, std::string> > attrs = another.list_attributes();
+ for (std::vector<std::pair<std::string, std::string> >::const_iterator
+ i(attrs.begin()); i != attrs.end(); i++)
+ {
+ set_attribute((*i).first, (*i).second);
+ }
+ }
+
+ const serial_type serial() const
+ {
+ return serial_;
+ }
+
+ void add_unit(const UnitSpecies& usp);
+
+ const std::vector<UnitSpecies> units() const
+ {
+ std::vector<std::string> unit_serials;
+ boost::split(unit_serials, serial_, boost::is_any_of("."));
+
+ std::vector<UnitSpecies> units_;
+ for (std::vector<std::string>::const_iterator i(unit_serials.begin());
+ i != unit_serials.end(); ++i)
+ {
+ UnitSpecies usp;
+ usp.deserialize(*i);
+ units_.insert(std::lower_bound(units_.begin(), units_.end(), usp), usp);
+ }
+ return units_;
+ }
+
+ const attributes_container_type& attributes() const
+ {
+ return attributes_;
+ }
+
+ std::vector<std::pair<std::string, std::string> > list_attributes() const;
+ std::string get_attribute(const std::string& name_attr) const;
+ void set_attribute(const std::string& name_attr, const std::string& value);
+ void set_attributes(const Species& sp);
+ void overwrite_attributes(const Species& sp);
+ void remove_attribute(const std::string& name_attr);
+ bool has_attribute(const std::string& name_attr) const;
+
+ bool operator==(const Species& rhs) const;
+ bool operator!=(const Species& rhs) const;
+ bool operator<(const Species& rhs) const;
+ bool operator>(const Species& rhs) const;
+
+ Integer count(const Species& sp) const;
+
+ /** Method chaining
+ */
+
+ Species& D(const std::string& value)
+ {
+ set_attribute("D", value);
+ return (*this);
+ }
+
+ inline Species* D_ptr(const std::string& value)
+ {
+ return &(this->D(value));
+ }
+
+ Species& radius(const std::string& value)
+ {
+ set_attribute("radius", value);
+ return (*this);
+ }
+
+ inline Species* radius_ptr(const std::string& value)
+ {
+ return &(this->radius(value));
+ }
+
+ Species& location(const std::string& value)
+ {
+ set_attribute("location", value);
+ return (*this);
+ }
+
+ inline Species* location_ptr(const std::string& value)
+ {
+ return &(this->location(value));
+ }
+
+ /** for epdp
+ */
+ serial_type name() const
+ {
+ return serial();
+ }
+
+protected:
+
+ serial_type serial_;
+ attributes_container_type attributes_;
+};
+
+Species format_species(const Species& sp);
+
+inline Species::serial_type unique_serial(const Species& sp)
+{
+ return format_species(sp).serial();
+}
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(
+ std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const ecell4::Species& sp)
+{
+ strm << sp.serial();
+ return strm;
+}
+
+} // ecell4
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<>
+struct hash<ecell4::Species>
+{
+ std::size_t operator()(const ecell4::Species& val) const
+ {
+ return hash<ecell4::Species::serial_type>()(val.serial());
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+#endif /* __ECELL4_SPECIES_HPP */
diff --git a/ecell4/core/Sphere.cpp b/ecell4/core/Sphere.cpp
new file mode 100644
index 0000000..55d2a74
--- /dev/null
+++ b/ecell4/core/Sphere.cpp
@@ -0,0 +1,139 @@
+#include "Sphere.hpp"
+#include "collision.hpp"
+
+
+namespace ecell4
+{
+
+Sphere::Sphere()
+ : center_(), radius_()
+{
+ ;
+}
+
+Sphere::Sphere(const Real3& center, const Real radius)
+ : center_(center), radius_(radius)
+{
+ ;
+}
+
+Sphere::Sphere(const Sphere& rhs)
+ : center_(rhs.center()), radius_(rhs.radius())
+{
+ ;
+}
+
+const Real& Sphere::radius() const
+{
+ return radius_;
+}
+
+const Real3& Sphere::center() const
+{
+ return center_;
+}
+
+Real Sphere::distance(const Real3& coord) const
+{
+ return length(coord - center_) - radius_;
+}
+
+Real Sphere::is_inside(const Real3& coord) const
+{
+ return distance(coord);
+}
+
+SphericalSurface Sphere::surface() const
+{
+ return SphericalSurface(center_, radius_);
+}
+
+Real3 Sphere::draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ if (radius_ <= 0.0)
+ {
+ return center_;
+ }
+
+ while (true)
+ {
+ const Real x(rng->uniform(-radius_, +radius_));
+ const Real y(rng->uniform(-radius_, +radius_));
+ const Real z(rng->uniform(-radius_, +radius_));
+ const Real3 dir(x, y, z);
+ const Real3 pos(dir + center_);
+ if (is_inside(pos) <= 0.0)
+ {
+ return pos;
+ }
+ }
+
+ ; // never reach here
+}
+
+bool Sphere::test_AABB(const Real3& l, const Real3& u) const
+{
+ return collision::test_sphere_AABB(*this, l, u);
+}
+
+SphericalSurface::SphericalSurface()
+ : center_(), radius_()
+{
+ ;
+}
+
+SphericalSurface::SphericalSurface(const Real3& center, const Real radius)
+ : center_(center), radius_(radius)
+{
+ ;
+}
+
+SphericalSurface::SphericalSurface(const SphericalSurface& rhs)
+ : center_(rhs.center()), radius_(rhs.radius())
+{
+ ;
+}
+
+const Real& SphericalSurface::radius() const
+{
+ return radius_;
+}
+
+const Real3& SphericalSurface::center() const
+{
+ return center_;
+}
+
+Real SphericalSurface::distance(const Real3& coord) const
+{
+ return length(coord - center_) - radius_;
+}
+
+Real SphericalSurface::is_inside(const Real3& coord) const
+{
+ return distance(coord);
+}
+
+Sphere SphericalSurface::inside() const
+{
+ return Sphere(center_, radius_);
+}
+
+Real3 SphericalSurface::draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+{
+ if (radius_ <= 0.0)
+ {
+ return center_;
+ }
+
+ return rng->direction3d(radius_) + center_;
+}
+
+bool SphericalSurface::test_AABB(const Real3& l, const Real3& u) const
+{
+ return collision::test_shell_AABB(*this, l, u);
+}
+
+} // ecell4
diff --git a/ecell4/core/Sphere.hpp b/ecell4/core/Sphere.hpp
new file mode 100644
index 0000000..837b5a8
--- /dev/null
+++ b/ecell4/core/Sphere.hpp
@@ -0,0 +1,96 @@
+#ifndef __ECELL4_SPHERE_HPP
+#define __ECELL4_SPHERE_HPP
+
+#include <ostream>
+#include "Shape.hpp"
+
+namespace ecell4
+{
+
+struct SphericalSurface;
+
+struct Sphere
+ : public Shape
+{
+public:
+
+ /** for epdp
+ */
+ typedef Real3 position_type;
+ typedef position_type::value_type length_type;
+ typedef position_type::value_type value_type;
+
+public:
+
+ Sphere();
+ Sphere(const Real3& center, const Real radius);
+ Sphere(const Sphere& rhs);
+ const Real& radius() const;
+ const Real3& center() const;
+ Real is_inside(const Real3& coord) const;
+ Real distance(const Real3& pos) const;
+ SphericalSurface surface() const;
+ Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+
+ inline const Real3& position() const
+ {
+ return center_;
+ }
+
+ Real3& position()
+ {
+ return center_;
+ }
+
+ inline const Real& size() const
+ {
+ return radius_;
+ }
+
+ Real& size()
+ {
+ return radius_;
+ }
+
+ dimension_kind dimension() const
+ {
+ return THREE;
+ }
+
+protected:
+
+ Real3 center_;
+ Real radius_;
+};
+
+struct SphericalSurface
+ : public Shape
+{
+ SphericalSurface();
+ SphericalSurface(const Real3& center, const Real radius);
+ SphericalSurface(const SphericalSurface& rhs);
+ const Real& radius() const;
+ const Real3& center() const;
+ Real is_inside(const Real3& coord) const;
+ Real distance(const Real3& pos) const;
+ Sphere inside() const;
+ Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const;
+ bool test_AABB(const Real3& l, const Real3& u) const;
+
+ dimension_kind dimension() const
+ {
+ return TWO;
+ }
+
+protected:
+
+ Real3 center_;
+ Real radius_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_SPHERE_HPP */
diff --git a/ecell4/core/StructureType.hpp b/ecell4/core/StructureType.hpp
new file mode 100644
index 0000000..1cd6312
--- /dev/null
+++ b/ecell4/core/StructureType.hpp
@@ -0,0 +1,53 @@
+#ifndef __ECELL4_STRUCTURE_TYPE_HPP
+#define __ECELL4_STRUCTURE_TYPE_HPP
+
+#include "VoxelPool.hpp"
+
+
+namespace ecell4
+{
+
+class StructureType
+ : public VoxelPool
+{
+public:
+
+ typedef VoxelPool base_type;
+ typedef base_type::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef base_type::coordinate_type coordinate_type;
+ typedef base_type::voxel_type_type voxel_type_type;
+
+public:
+
+ StructureType(
+ const Species& species, VoxelPool* location,
+ const Real& radius = 0.0, const Shape::dimension_kind& dimension=Shape::UNDEF)
+ : base_type(species, location, radius, 0),
+ dimension_(std::min(dimension, location->get_dimension()))
+ {
+ ;
+ }
+
+ virtual ~StructureType()
+ {
+ ;
+ }
+
+ virtual voxel_type_type const voxel_type() const
+ {
+ return STRUCTURE;
+ }
+
+ const Shape::dimension_kind get_dimension() const
+ {
+ return dimension_;
+ }
+
+private:
+
+ const Shape::dimension_kind dimension_;
+};
+
+} //ecell4
+
+#endif /* __ECELL4_STRUCTURE_TYPE_HPP */
diff --git a/ecell4/core/SubvolumeSpace.cpp b/ecell4/core/SubvolumeSpace.cpp
new file mode 100644
index 0000000..1651ec3
--- /dev/null
+++ b/ecell4/core/SubvolumeSpace.cpp
@@ -0,0 +1,401 @@
+#include <numeric>
+#include "SubvolumeSpace.hpp"
+#include "Context.hpp"
+
+namespace ecell4
+{
+
+Integer SubvolumeSpaceVectorImpl::num_molecules(const Species& sp) const
+{
+ SpeciesExpressionMatcher sexp(sp);
+ Integer retval(0);
+ for (matrix_type::const_iterator i(matrix_.begin());
+ i != matrix_.end(); ++i)
+ {
+ if (sexp.match((*i).first))
+ {
+ do
+ {
+ // retval += std::accumulate((*i).second.begin(), (*i).second.end(), 0);
+ retval += (*i).second->num_molecules();
+ } while (sexp.next());
+ }
+ }
+ return retval;
+}
+
+Integer SubvolumeSpaceVectorImpl::num_molecules_exact(const Species& sp) const
+{
+ matrix_type::const_iterator i(matrix_.find(sp));
+ if (i == matrix_.end())
+ {
+ return 0;
+ }
+ // return std::accumulate((*i).second.begin(), (*i).second.end(), 0);
+ return (*i).second->num_molecules();
+}
+
+Integer SubvolumeSpaceVectorImpl::num_molecules(
+ const Species& sp, const coordinate_type& c) const
+{
+ SpeciesExpressionMatcher sexp(sp);
+ Integer retval(0);
+ for (matrix_type::const_iterator i(matrix_.begin());
+ i != matrix_.end(); ++i)
+ {
+ if (sexp.match((*i).first))
+ {
+ do
+ {
+ // retval += (*i).second[c];
+ retval += (*i).second->num_molecules(c);
+ } while (sexp.next());
+ }
+ }
+ return retval;
+}
+
+Integer SubvolumeSpaceVectorImpl::num_molecules_exact(
+ const Species& sp, const coordinate_type& c) const
+{
+ matrix_type::const_iterator i(matrix_.find(sp));
+ if (i == matrix_.end())
+ {
+ return 0;
+ }
+ // return (*i).second[c];
+ return (*i).second->num_molecules(c);
+}
+
+const boost::shared_ptr<SubvolumeSpaceVectorImpl::PoolBase>&
+SubvolumeSpaceVectorImpl::get_pool(const Species& sp) const
+{
+ matrix_type::const_iterator i(matrix_.find(sp));
+ if (i == matrix_.end())
+ {
+ std::ostringstream message;
+ message << "Speices [" << sp.serial() << "] not found";
+ throw NotFound(message.str());
+ // return boost::shared_ptr<PoolBase>();
+ }
+ return (*i).second;
+}
+
+const boost::shared_ptr<SubvolumeSpaceVectorImpl::PoolBase>
+SubvolumeSpaceVectorImpl::reserve_pool(
+ const Species& sp, const Real D, const Species::serial_type& loc)
+{
+ matrix_type::const_iterator i(matrix_.find(sp));
+ if (i != matrix_.end())
+ {
+ throw AlreadyExists("Species already exists");
+ }
+ // matrix_.insert(std::make_pair(sp, std::vector<Integer>(num_subvolumes())));
+ const boost::shared_ptr<PoolBase> pool(new Pool(sp, D, loc, num_subvolumes()));
+ matrix_.insert(std::make_pair(sp, pool));
+ species_.push_back(sp);
+ return pool;
+}
+
+void SubvolumeSpaceVectorImpl::add_molecules(
+ const Species& sp, const Integer& num, const coordinate_type& c)
+{
+ matrix_type::iterator i(matrix_.find(sp));
+ if (i == matrix_.end())
+ {
+ if (has_structure(sp))
+ {
+ return;
+ }
+
+ // reserve_species(sp, c);
+ // i = matrix_.find(sp);
+ std::ostringstream message;
+ message << "Speices [" << sp.serial() << "] not found";
+ throw NotFound(message.str());
+ }
+ // (*i).second[c] += num;
+ (*i).second->add_molecules(num, c);
+}
+
+void SubvolumeSpaceVectorImpl::remove_molecules(
+ const Species& sp, const Integer& num, const coordinate_type& c)
+{
+ matrix_type::iterator i(matrix_.find(sp));
+ if (i == matrix_.end())
+ {
+ if (has_structure(sp))
+ {
+ return;
+ }
+
+ std::ostringstream message;
+ message << "Speices [" << sp.serial() << "] not found";
+ throw NotFound(message.str());
+ }
+
+ // if ((*i).second[c] < num)
+ if ((*i).second->num_molecules(c) < num)
+ {
+ std::ostringstream message;
+ message << "The number of molecules cannot be negative. [" << sp.serial() << "]";
+ throw std::invalid_argument(message.str());
+ }
+
+ // (*i).second[c] -= num;
+ (*i).second->remove_molecules(num, c);
+}
+
+SubvolumeSpaceVectorImpl::coordinate_type SubvolumeSpaceVectorImpl::get_neighbor(
+ const coordinate_type& c, const Integer rnd) const
+{
+ Integer3 g(coord2global(c));
+
+ switch (rnd)
+ {
+ case 0:
+ return global2coord(g.east());
+ case 1:
+ return global2coord(g.west());
+ case 2:
+ return global2coord(g.south());
+ case 3:
+ return global2coord(g.north());
+ case 4:
+ return global2coord(g.dorsal());
+ case 5:
+ return global2coord(g.ventral());
+ }
+
+ throw IllegalState("the number of neighbors is less than 6.");
+}
+
+std::vector<SubvolumeSpaceVectorImpl::coordinate_type>
+SubvolumeSpaceVectorImpl::list_coordinates(const Species& sp) const
+{
+ SpeciesExpressionMatcher sexp(sp);
+ std::vector<coordinate_type> retval;
+ for (matrix_type::const_iterator i(matrix_.begin());
+ i != matrix_.end(); ++i)
+ {
+ Integer cnt(sexp.count((*i).first));
+ if (cnt > 0)
+ {
+ const std::vector<coordinate_type> coords = (*i).second->list_coordinates();
+ for (; cnt > 0; --cnt)
+ {
+ retval.insert(retval.end(), coords.begin(), coords.end());
+ }
+ // for (cell_type::size_type j(0); j < (*i).second.size(); ++j)
+ // {
+ // if ((*i).second[j] > 0)
+ // {
+ // retval.resize(retval.size() + (*i).second[j] * cnt, j);
+ // }
+ // }
+ }
+ }
+ return retval;
+}
+
+std::vector<SubvolumeSpaceVectorImpl::coordinate_type>
+SubvolumeSpaceVectorImpl::list_coordinates_exact(const Species& sp) const
+{
+ std::vector<coordinate_type> retval;
+ matrix_type::const_iterator i(matrix_.find(sp));
+ if (i == matrix_.end())
+ {
+ return retval;
+ }
+ return (*i).second->list_coordinates();
+
+ // for (cell_type::size_type j(0); j < (*i).second.size(); ++j)
+ // {
+ // if ((*i).second[j] > 0)
+ // {
+ // retval.resize(retval.size() + (*i).second[j], j);
+ // }
+ // }
+ // return retval;
+}
+
+void SubvolumeSpaceVectorImpl::add_structure(
+ const Species& sp, const boost::shared_ptr<const Shape>& shape)
+{
+ structure_matrix_type::const_iterator it(structure_matrix_.find(sp.serial()));
+ if (it != structure_matrix_.end())
+ {
+ std::ostringstream message;
+ message << "The given structure [" << sp.serial() << "] is already defined.";
+ throw AlreadyExists(message.str());
+ }
+
+ switch (shape->dimension())
+ {
+ case Shape::THREE:
+ add_structure3(sp, shape);
+ return;
+ case Shape::TWO:
+ add_structure2(sp, shape);
+ return;
+ case Shape::ONE:
+ case Shape::UNDEF:
+ break;
+ }
+
+ throw NotSupported("The dimension of a shape must be two or three.");
+}
+
+void SubvolumeSpaceVectorImpl::add_structure3(
+ const Species& sp, const boost::shared_ptr<const Shape>& shape)
+{
+ structure_cell_type overlap(num_subvolumes());
+ for (structure_cell_type::size_type i(0); i != overlap.size(); ++i)
+ {
+ if (shape->is_inside(coord2position(i)) > 0)
+ {
+ overlap[i] = 0;
+ }
+ else
+ {
+ overlap[i] = 1;
+ }
+ }
+ // structures_.insert(std::make_pair(sp.serial(), Shape::THREE));
+ structure_matrix_.insert(std::make_pair(sp.serial(), overlap));
+}
+
+void SubvolumeSpaceVectorImpl::add_structure2(
+ const Species& sp, const boost::shared_ptr<const Shape>& shape)
+{
+ structure_cell_type overlap(num_subvolumes());
+ for (structure_cell_type::size_type i(0); i != overlap.size(); ++i)
+ {
+ if (is_surface_subvolume(i, shape))
+ {
+ // overlap[i] = 1;
+ overlap[i] = unit_area();
+ }
+ else
+ {
+ overlap[i] = 0;
+ }
+ }
+ // structures_.insert(std::make_pair(sp.serial(), Shape::TWO));
+ structure_matrix_.insert(std::make_pair(sp.serial(), overlap));
+}
+
+bool SubvolumeSpaceVectorImpl::is_surface_subvolume(
+ const coordinate_type& c, const boost::shared_ptr<const Shape>& shape)
+{
+ const Real3 lengths(subvolume_edge_lengths());
+ const Real3 center(coord2position(c));
+
+ if (shape->is_inside(center) > 0)
+ {
+ return false;
+ }
+
+ for (unsigned int dim(0); dim < 3 * 3 * 3; ++dim)
+ {
+ const int x(static_cast<int>(dim / 9));
+ const int y(static_cast<int>((dim - x * 9) / 3));
+ const int z(dim - (x * 3 + y) * 3);
+
+ if ((x == 1 && y == 1 && z == 1)
+ || (x != 1 && y != 1 && z != 1))
+ {
+ continue;
+ }
+
+ const Real3 shift(
+ (x - 1) * lengths[0], (y - 1) * lengths[1], (z - 1) * lengths[2]);
+ const Real3 neighbor = center + shift;
+ if (shape->is_inside(neighbor) > 0)
+ {
+ return true;
+ }
+ }
+ return false;
+}
+
+bool SubvolumeSpaceVectorImpl::check_structure(
+ const Species::serial_type& serial,
+ const SubvolumeSpaceVectorImpl::coordinate_type& coord) const
+{
+ if (serial == "")
+ {
+ ; // This is for default structure.
+ return true;
+ }
+
+ structure_matrix_type::const_iterator i(structure_matrix_.find(serial));
+ if (i == structure_matrix_.end())
+ {
+ return false;
+ }
+ return ((*i).second[coord] > 0);
+}
+
+void SubvolumeSpaceVectorImpl::update_structure(
+ const Species::serial_type& serial, const coordinate_type& coord,
+ const Real& value)
+{
+ structure_matrix_type::iterator i(structure_matrix_.find(serial));
+ if (i == structure_matrix_.end())
+ {
+ structure_cell_type overlap(num_subvolumes());
+ overlap[coord] = value;
+ structure_matrix_.insert(std::make_pair(serial, overlap));
+ // structures_.insert(std::make_pair(serial, Shape::THREE)); //XXX: as a default
+ }
+ else
+ {
+ (*i).second[coord] = value;
+ }
+}
+
+std::vector<Species::serial_type> SubvolumeSpaceVectorImpl::list_structures() const
+{
+ std::vector<Species::serial_type> retval;
+ for (structure_matrix_type::const_iterator i(structure_matrix_.begin());
+ i != structure_matrix_.end(); ++i)
+ {
+ retval.push_back((*i).first);
+ }
+ return retval;
+}
+
+Real SubvolumeSpaceVectorImpl::get_volume(const Species& sp) const
+{
+ structure_matrix_type::const_iterator i(structure_matrix_.find(sp.serial()));
+ if (i == structure_matrix_.end())
+ {
+ return 0.0;
+ }
+ const Real occupancy = std::accumulate((*i).second.begin(), (*i).second.end(), 0.0);
+ return subvolume() * occupancy;
+}
+
+const Integer SubvolumeSpaceVectorImpl::num_subvolumes(const Species& sp) const
+{
+ structure_matrix_type::const_iterator i(structure_matrix_.find(sp.serial()));
+ if (i == structure_matrix_.end())
+ {
+ return 0;
+ }
+
+ Integer num(0);
+ for (structure_cell_type::const_iterator j((*i).second.begin());
+ j != (*i).second.end(); ++j)
+ {
+ if (*j > 0)
+ {
+ ++num;
+ }
+ }
+ return num;
+ // return std::accumulate((*i).second.begin(), (*i).second.end(), 0);
+}
+
+} // ecell4
diff --git a/ecell4/core/SubvolumeSpace.hpp b/ecell4/core/SubvolumeSpace.hpp
new file mode 100644
index 0000000..36d5722
--- /dev/null
+++ b/ecell4/core/SubvolumeSpace.hpp
@@ -0,0 +1,562 @@
+#ifndef __ECELL4_SUBVOLUME_SPACE_HPP
+#define __ECELL4_SUBVOLUME_SPACE_HPP
+
+#include "get_mapper_mf.hpp"
+#include "types.hpp"
+#include "exceptions.hpp"
+#include "Species.hpp"
+#include "Space.hpp"
+#include "Integer3.hpp"
+#include "Shape.hpp"
+#include <numeric>
+
+#ifdef WITH_HDF5
+#include "SubvolumeSpaceHDF5Writer.hpp"
+#endif
+
+
+namespace ecell4
+{
+
+class SubvolumeSpace
+ : public Space
+{
+public:
+
+ typedef Integer coordinate_type;
+
+public:
+
+ class PoolBase
+ {
+ public:
+
+ PoolBase(const Species& sp, const Real D, const Species::serial_type& loc)
+ : sp_(sp), D_(D), loc_(loc)
+ {
+ ;
+ }
+
+ virtual ~PoolBase()
+ {
+ ;
+ }
+
+ const Species& species() const
+ {
+ return sp_;
+ }
+
+ const Real D() const
+ {
+ return D_;
+ }
+
+ const Species::serial_type& loc() const
+ {
+ return loc_;
+ }
+
+ virtual coordinate_type size() const = 0;
+ virtual Integer num_molecules(const coordinate_type& i) const = 0;
+ virtual Integer num_molecules() const = 0;
+ virtual void add_molecules(const Integer num, const coordinate_type& i) = 0;
+ virtual void remove_molecules(const Integer num, const coordinate_type& i) = 0;
+ virtual std::vector<coordinate_type> list_coordinates() const = 0;
+
+ protected:
+
+ Species sp_;
+ Real D_;
+ Species::serial_type loc_;
+ };
+
+public:
+
+ SubvolumeSpace()
+ : t_(0.0)
+ {
+ }
+
+ virtual ~SubvolumeSpace()
+ {
+ ;
+ }
+
+ // SpaceTraits
+
+ const Real t() const
+ {
+ return t_;
+ }
+
+ void set_t(const Real& t)
+ {
+ if (t < 0.0)
+ {
+ throw std::invalid_argument("the time must be positive.");
+ }
+ t_ = t;
+ }
+
+ virtual Integer num_molecules(const Species& sp) const
+ {
+ return num_molecules_exact(sp);
+ }
+
+ virtual Integer num_molecules_exact(const Species& sp) const
+ {
+ throw NotImplemented("num_molecules_exact(const Species&) not implemented");
+ }
+
+ virtual Real get_value(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules(sp));
+ }
+
+ virtual Real get_value_exact(const Species& sp) const
+ {
+ return static_cast<Real>(num_molecules_exact(sp));
+ }
+
+ virtual const Integer3 matrix_sizes() const = 0;
+ virtual const Real3 subvolume_edge_lengths() const = 0;
+ virtual const Integer num_subvolumes() const = 0;
+ virtual const Integer num_subvolumes(const Species& sp) const = 0;
+ virtual const Real subvolume() const = 0;
+
+ virtual coordinate_type global2coord(const Integer3& g) const = 0;
+ virtual Integer3 coord2global(const coordinate_type& c) const = 0;
+ virtual Integer3 position2global(const Real3& pos) const = 0;
+
+ inline Integer position2coordinate(const Real3& pos) const
+ {
+ return global2coord(position2global(pos));
+ }
+
+ virtual Integer num_molecules(
+ const Species& sp, const coordinate_type& c) const = 0;
+ virtual Integer num_molecules_exact(
+ const Species& sp, const coordinate_type& c) const = 0;
+ virtual void add_molecules(
+ const Species& sp, const Integer& num, const coordinate_type& c) = 0;
+ virtual void remove_molecules(
+ const Species& sp, const Integer& num, const coordinate_type& c) = 0;
+
+ virtual bool has_species(const Species& sp) const = 0;
+ virtual const std::vector<Species>& species() const = 0;
+ virtual std::vector<Species> list_species() const = 0;
+ virtual coordinate_type get_neighbor(
+ const coordinate_type& c, const Integer rnd) const = 0;
+
+ virtual Integer num_molecules(const Species& sp, const Integer3& g) const
+ {
+ return num_molecules(sp, global2coord(g));
+ }
+
+ virtual Integer num_molecules_exact(const Species& sp, const Integer3& g) const
+ {
+ return num_molecules_exact(sp, global2coord(g));
+ }
+
+ virtual std::vector<coordinate_type> list_coordinates(const Species& sp) const = 0;
+ virtual std::vector<coordinate_type> list_coordinates_exact(const Species& sp) const = 0;
+
+ virtual void add_structure(
+ const Species& sp, const boost::shared_ptr<const Shape>& shape) = 0;
+ virtual bool check_structure(
+ const Species::serial_type& serial, const coordinate_type& coord) const = 0;
+ virtual Real get_volume(const Species& sp) const = 0;
+ virtual std::vector<Species::serial_type> list_structures() const = 0;
+ virtual void update_structure(
+ const Species::serial_type& serial, const coordinate_type& coord,
+ const Real& value) = 0;
+ virtual bool has_structure(const Species& sp) const = 0;
+
+ virtual Real get_occupancy(const Species::serial_type& serial, const coordinate_type& coord) const = 0;
+
+ inline Real get_occupancy(const Species& sp, const coordinate_type& coord) const
+ {
+ return get_occupancy(sp.serial(), coord);
+ }
+
+ inline Real get_occupancy(const Species& sp, const Integer3& g) const
+ {
+ return get_occupancy(sp.serial(), global2coord(g));
+ }
+
+ // virtual Shape::dimension_kind get_dimension(const Species::serial_type& serial) const = 0;
+ // inline Shape::dimension_kind get_dimension(const Species& sp) const
+ // {
+ // return get_dimension(sp.serial());
+ // }
+
+ // virtual void set_dimension(
+ // const Species::serial_type& serial, const Shape::dimension_kind& ndim);
+
+ inline bool check_structure(const Species::serial_type& serial, const Integer3& g) const
+ {
+ return check_structure(serial, global2coord(g));
+ }
+
+ inline bool check_structure(const Species& sp, const Integer3& g) const
+ {
+ return check_structure(sp.serial(), g);
+ }
+
+ virtual void reset(const Real3& edge_lengths, const Integer3& matrix_sizes) = 0;
+
+ virtual void save(const std::string& filename) const
+ {
+ throw NotSupported(
+ "save(const std::string) is not supported by this space class");
+ }
+
+#ifdef WITH_HDF5
+ virtual void save_hdf5(H5::Group* root) const = 0;
+ virtual void load_hdf5(const H5::Group& root) = 0;
+#endif
+
+ virtual const boost::shared_ptr<PoolBase>& get_pool(const Species& sp) const = 0;
+ virtual const boost::shared_ptr<PoolBase> reserve_pool(const Species& sp, const Real D, const Species::serial_type& loc) = 0;
+
+protected:
+
+ double t_;
+};
+
+class SubvolumeSpaceVectorImpl
+ : public SubvolumeSpace
+{
+public:
+
+ typedef SubvolumeSpace base_type;
+ typedef base_type::coordinate_type coordinate_type;
+
+public:
+
+ typedef base_type::PoolBase PoolBase;
+
+ class Pool
+ : public PoolBase
+ {
+ public:
+
+ typedef PoolBase base_type;
+ typedef std::vector<Integer> container_type;
+
+ public:
+
+ Pool(const Species& sp, const Real D, const Species::serial_type& loc,
+ const container_type::size_type n)
+ : base_type(sp, D, loc), data_(n, 0)
+ {
+ ;
+ }
+
+ coordinate_type size() const
+ {
+ return data_.size();
+ }
+
+ Integer num_molecules() const
+ {
+ return std::accumulate(data_.begin(), data_.end(), 0);
+ }
+
+ Integer num_molecules(const coordinate_type& i) const
+ {
+ return data_.at(i);
+ }
+
+ void add_molecules(const Integer num, const coordinate_type& i)
+ {
+ data_[i] += num;
+ }
+
+ void remove_molecules(const Integer num, const coordinate_type& i)
+ {
+ data_[i] -= num;
+ }
+
+ std::vector<coordinate_type> list_coordinates() const
+ {
+ std::vector<coordinate_type> coords;
+ for (container_type::size_type i(0); i < data_.size(); ++i)
+ {
+ if (data_[i] > 0)
+ {
+ coords.resize(coords.size() + data_[i], i);
+ }
+ }
+ return coords;
+ }
+
+ protected:
+
+ container_type data_;
+ };
+
+public:
+
+ // typedef std::vector<Integer> cell_type;
+ // typedef utils::get_mapper_mf<Species, cell_type>::type matrix_type;
+ typedef utils::get_mapper_mf<Species, boost::shared_ptr<PoolBase> >::type matrix_type;
+
+ // typedef utils::get_mapper_mf<Species::serial_type, Shape::dimension_kind>::type structure_container_type;
+ typedef std::vector<Real> structure_cell_type;
+ typedef utils::get_mapper_mf<Species::serial_type, structure_cell_type>::type structure_matrix_type;
+
+public:
+
+ SubvolumeSpaceVectorImpl(
+ const Real3& edge_lengths, const Integer3 matrix_sizes)
+ : base_type()
+ {
+ matrix_sizes_[0] = matrix_sizes.col;
+ matrix_sizes_[1] = matrix_sizes.row;
+ matrix_sizes_[2] = matrix_sizes.layer;
+
+ reset(edge_lengths);
+ }
+
+ virtual ~SubvolumeSpaceVectorImpl()
+ {
+ ;
+ }
+
+ const Real3& edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ const Integer3 matrix_sizes() const
+ {
+ return Integer3(matrix_sizes_[0], matrix_sizes_[1], matrix_sizes_[2]);
+ }
+
+ const Real3 subvolume_edge_lengths() const
+ {
+ return Real3(
+ edge_lengths_[0] / matrix_sizes_[0],
+ edge_lengths_[1] / matrix_sizes_[1],
+ edge_lengths_[2] / matrix_sizes_[2]);
+ }
+
+ const Real volume() const
+ {
+ return edge_lengths_[0] * edge_lengths_[1] * edge_lengths_[2];
+ }
+
+ const Integer num_subvolumes() const
+ {
+ return matrix_sizes_[0] * matrix_sizes_[1] * matrix_sizes_[2];
+ }
+
+ const Integer num_subvolumes(const Species& sp) const;
+
+ const Real subvolume() const
+ {
+ return volume() / num_subvolumes();
+ }
+
+ coordinate_type global2coord(const Integer3& g) const
+ {
+ const coordinate_type coord(
+ modulo(g.col, matrix_sizes_[0])
+ + matrix_sizes_[0] * (modulo(g.row, matrix_sizes_[1])
+ + matrix_sizes_[1] * modulo(g.layer, matrix_sizes_[2])));
+ return coord;
+ }
+
+ Integer3 coord2global(const coordinate_type& c) const
+ {
+ const Integer rowcol(matrix_sizes_[0] * matrix_sizes_[1]);
+ const Integer layer(static_cast<Integer>(c / rowcol));
+ const Integer surplus(c - layer * rowcol);
+ const Integer row(static_cast<Integer>(surplus / matrix_sizes_[0]));
+ return Integer3(surplus - row * matrix_sizes_[0], row, layer);
+ }
+
+ Integer3 position2global(const Real3& pos) const
+ {
+ return Integer3(
+ static_cast<Integer>(floor(pos[0] * matrix_sizes_[0] / edge_lengths_[0])),
+ static_cast<Integer>(floor(pos[1] * matrix_sizes_[1] / edge_lengths_[1])),
+ static_cast<Integer>(floor(pos[2] * matrix_sizes_[2] / edge_lengths_[2])));
+ }
+
+ Real3 coord2position(const coordinate_type& c) const
+ {
+ const Real3 lengths(subvolume_edge_lengths());
+ const Integer3 g(coord2global(c));
+ const Real3 center(
+ lengths[0] * (g[0] + 0.5),
+ lengths[1] * (g[1] + 0.5),
+ lengths[2] * (g[2] + 0.5));
+ return center;
+ }
+
+ Integer num_molecules(const Species& sp) const;
+ Integer num_molecules_exact(const Species& sp) const;
+
+ Integer num_molecules(const Species& sp, const coordinate_type& c) const;
+ Integer num_molecules_exact(const Species& sp, const coordinate_type& c) const;
+ void add_molecules(const Species& sp, const Integer& num, const coordinate_type& c);
+ void remove_molecules(const Species& sp, const Integer& num, const coordinate_type& c);
+
+ std::vector<coordinate_type> list_coordinates(const Species& sp) const;
+ std::vector<coordinate_type> list_coordinates_exact(const Species& sp) const;
+
+ void add_structure(const Species& sp, const boost::shared_ptr<const Shape>& shape);
+ bool check_structure(const Species::serial_type& serial, const coordinate_type& coord) const;
+ Real get_volume(const Species& sp) const;
+ std::vector<Species::serial_type> list_structures() const;
+
+ void update_structure(
+ const Species::serial_type& serial, const coordinate_type& coord,
+ const Real& value);
+
+ bool has_structure(const Species& sp) const
+ {
+ structure_matrix_type::const_iterator i(structure_matrix_.find(sp.serial()));
+ if (i == structure_matrix_.end())
+ {
+ return false;
+ }
+ for (structure_cell_type::const_iterator j((*i).second.begin());
+ j != (*i).second.end(); ++j)
+ {
+ if ((*j) > 0)
+ {
+ return true;
+ }
+ }
+ return false;
+ }
+
+ inline Real unit_area() const
+ {
+ const Real3 l(subvolume_edge_lengths());
+ return (l[0] * l[1] + l[0] * l[2] + l[1] * l[2]) / (3 * l[0] * l[1] * l[2]);
+ }
+
+ Real get_occupancy(const Species::serial_type& serial, const coordinate_type& coord) const
+ {
+ structure_matrix_type::const_iterator i(structure_matrix_.find(serial));
+ if (i == structure_matrix_.end())
+ {
+ return 0.0;
+ }
+ return (*i).second[coord];
+ }
+
+ // Shape::dimension_kind get_dimension(const Species::serial_type& serial) const
+ // {
+ // structure_container_type::const_iterator i(structures_.find(serial));
+ // if (i == structures_.end())
+ // {
+ // throw NotFound("No correspoinding structure was found.");
+ // }
+ // return (*i).second;
+ // }
+
+ // void set_dimension(
+ // const Species::serial_type& serial, const Shape::dimension_kind& ndim)
+ // {
+ // structure_container_type::iterator i(structures_.find(serial));
+ // if (i == structures_.end())
+ // {
+ // throw NotFound("No correspoinding structure was found.");
+ // }
+ // else
+ // {
+ // (*i).second = ndim;
+ // }
+ // }
+
+ coordinate_type get_neighbor(const coordinate_type& c, const Integer rnd) const;
+
+ virtual bool has_species(const Species& sp) const
+ {
+ return matrix_.find(sp) != matrix_.end();
+ }
+
+ const std::vector<Species>& species() const
+ {
+ return species_;
+ }
+
+ std::vector<Species> list_species() const
+ {
+ // std::vector<Species> retval;
+ // for (matrix_type::const_iterator i(matrix_.begin()); i != matrix_.end(); ++i)
+ // {
+ // retval.push_back((*i).first);
+ // }
+ // return retval;
+ return species_;
+ }
+
+#ifdef WITH_HDF5
+ void save_hdf5(H5::Group* root) const
+ {
+ save_subvolume_space(*this, root);
+ }
+
+ void load_hdf5(const H5::Group& root)
+ {
+ load_subvolume_space(root, this);
+ }
+#endif
+
+ void reset(const Real3& edge_lengths)
+ {
+ reset(edge_lengths, matrix_sizes());
+ }
+
+ void reset(const Real3& edge_lengths, const Integer3& matrix_sizes)
+ {
+ base_type::t_ = 0.0;
+ matrix_.clear();
+ species_.clear();
+
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ if (edge_lengths[dim] <= 0)
+ {
+ throw std::invalid_argument("the edge length must be positive.");
+ }
+ }
+
+ edge_lengths_ = edge_lengths;
+
+ matrix_sizes_[0] = matrix_sizes.col;
+ matrix_sizes_[1] = matrix_sizes.row;
+ matrix_sizes_[2] = matrix_sizes.layer;
+ }
+
+ const boost::shared_ptr<PoolBase>& get_pool(const Species& sp) const;
+ const boost::shared_ptr<PoolBase> reserve_pool(
+ const Species& sp, const Real D, const Species::serial_type& loc);
+
+protected:
+
+ void add_structure3(const Species& sp, const boost::shared_ptr<const Shape>& shape);
+ void add_structure2(const Species& sp, const boost::shared_ptr<const Shape>& shape);
+ bool is_surface_subvolume(const coordinate_type& c, const boost::shared_ptr<const Shape>& shape);
+
+protected:
+
+ Real3 edge_lengths_;
+ boost::array<Integer, 3> matrix_sizes_;
+ matrix_type matrix_;
+ std::vector<Species> species_;
+
+ // structure_container_type structures_;
+ structure_matrix_type structure_matrix_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_SUBVOLUME_SPACE_HPP */
diff --git a/ecell4/core/SubvolumeSpaceHDF5Writer.hpp b/ecell4/core/SubvolumeSpaceHDF5Writer.hpp
new file mode 100644
index 0000000..14e8575
--- /dev/null
+++ b/ecell4/core/SubvolumeSpaceHDF5Writer.hpp
@@ -0,0 +1,316 @@
+#ifndef __ECELL4_SUBVOLUME_SPACE_HDF5_WRITER_HPP
+#define __ECELL4_SUBVOLUME_SPACE_HDF5_WRITER_HPP
+
+#include <cstring>
+#include <iostream>
+#include <sstream>
+#include <boost/scoped_ptr.hpp>
+#include <boost/scoped_array.hpp>
+#include <boost/multi_array.hpp>
+#include <boost/lexical_cast.hpp>
+
+#include <hdf5.h>
+#include <H5Cpp.h>
+
+#include "types.hpp"
+#include "Species.hpp"
+#include "Voxel.hpp"
+
+
+namespace ecell4
+{
+
+struct SubvolumeSpaceHDF5Traits
+{
+ typedef struct h5_species_struct {
+ uint32_t id;
+ char serial[32]; // species' serial may exceed the limit
+ double D;
+ char loc[32]; // species' loc may exceed the limit
+ } h5_species_struct;
+
+ static H5::CompType get_species_comp_type()
+ {
+ H5::CompType h5_species_comp_type(sizeof(h5_species_struct));
+#define INSERT_MEMBER(member, type) \
+ H5Tinsert(h5_species_comp_type.getId(), #member,\
+ HOFFSET(h5_species_struct, member), type.getId())
+ INSERT_MEMBER(id, H5::PredType::STD_I32LE);
+ INSERT_MEMBER(serial, H5::StrType(H5::PredType::C_S1, 32));
+ INSERT_MEMBER(D, H5::PredType::NATIVE_DOUBLE);
+ INSERT_MEMBER(loc, H5::StrType(H5::PredType::C_S1, 32));
+#undef INSERT_MEMBER
+ // h5_species_comp_type.insertMember(
+ // std::string("id"), HOFFSET(h5_species_struct, id),
+ // H5::PredType::STD_I32LE);
+ // h5_species_comp_type.insertMember(
+ // std::string("serial"), HOFFSET(h5_species_struct, serial),
+ // H5::StrType(H5::PredType::C_S1, 32));
+ // h5_species_comp_type.insertMember(
+ // std::string("D"), HOFFSET(h5_species_struct, D),
+ // H5::PredType::STD_I64LE); //XXX: -> NATIVE_DOUBLE?
+ // h5_species_comp_type.insertMember(
+ // std::string("loc"), HOFFSET(h5_species_struct, loc),
+ // H5::StrType(H5::PredType::C_S1, 32));
+ return h5_species_comp_type;
+ }
+
+ typedef struct h5_structures_struct {
+ uint32_t id;
+ char serial[32]; // structures' serial may exceed the limit
+ // uint32_t dimension;
+ } h5_structures_struct;
+
+ static H5::CompType get_structures_comp_type()
+ {
+ H5::CompType h5_structures_comp_type(sizeof(h5_structures_struct));
+#define INSERT_MEMBER(member, type) \
+ H5Tinsert(h5_structures_comp_type.getId(), #member,\
+ HOFFSET(h5_structures_struct, member), type.getId())
+ INSERT_MEMBER(id, H5::PredType::STD_I32LE);
+ INSERT_MEMBER(serial, H5::StrType(H5::PredType::C_S1, 32));
+ // INSERT_MEMBER(dimension, H5::PredType::STD_I32LE);
+#undef INSERT_MEMBER
+ // h5_structures_comp_type.insertMember(
+ // std::string("id"), HOFFSET(h5_structures_struct, id),
+ // H5::PredType::STD_I32LE);
+ // h5_structures_comp_type.insertMember(
+ // std::string("serial"), HOFFSET(h5_structures_struct, serial),
+ // H5::StrType(H5::PredType::C_S1, 32));
+ // // h5_species_comp_type.insertMember(
+ // // std::string("dimension"), HOFFSET(h5_structure_struct, dimension),
+ // // H5::PredType::STD_I32LE);
+ return h5_structures_comp_type;
+ }
+};
+
+template<typename Tspace_>
+void save_subvolume_space(const Tspace_& space, H5::Group* root)
+{
+ typedef SubvolumeSpaceHDF5Traits traits_type;
+ typedef typename traits_type::h5_species_struct h5_species_struct;
+ // typedef typename traits_type::h5_voxel_struct h5_voxel_struct;
+ typedef typename traits_type::h5_structures_struct h5_structures_struct;
+
+ // typedef std::vector<std::pair<ParticleID, Voxel> >
+ // voxel_container_type;
+
+ const unsigned int num_subvolumes(space.num_subvolumes());
+ const std::vector<Species> species(space.list_species());
+ boost::multi_array<int64_t, 2>
+ h5_num_table(boost::extents[species.size()][num_subvolumes]);
+ boost::scoped_array<h5_species_struct>
+ h5_species_table(new h5_species_struct[species.size()]);
+
+ for (unsigned int i(0); i < species.size(); ++i)
+ {
+ const unsigned int sid(i + 1);
+ h5_species_table[i].id = sid;
+ std::strcpy(h5_species_table[i].serial, species[i].serial().c_str());
+ const boost::shared_ptr<typename Tspace_::PoolBase>&
+ pool = space.get_pool(species[i]);
+ h5_species_table[i].D = pool->D();
+ std::strcpy(h5_species_table[i].loc, pool->loc().c_str());
+
+ for (unsigned int j(0); j < num_subvolumes; ++j)
+ {
+ h5_num_table[i][j] = space.num_molecules_exact(species[i], j);
+ }
+ }
+
+ const std::vector<Species::serial_type> structures(space.list_structures());
+ boost::multi_array<double, 2>
+ h5_stcoordinate_table(boost::extents[structures.size()][num_subvolumes]);
+ boost::scoped_array<h5_structures_struct>
+ h5_structures_table(new h5_structures_struct[structures.size()]);
+ for (unsigned int i(0); i < structures.size(); ++i)
+ {
+ const unsigned int sid(i + 1);
+ h5_structures_table[i].id = sid;
+ std::strcpy(h5_structures_table[i].serial, structures[i].c_str());
+ // h5_structures_table[i].dimension = space.get_dimension(structures[i]);
+ for (unsigned int j(0); j < num_subvolumes; ++j)
+ {
+ // const bool exist = space.check_structure(structures[i], j);
+ // h5_stcoordinate_table[i][j] = (exist ? 1 : 0);
+ h5_stcoordinate_table[i][j] = space.get_occupancy(structures[i], j);
+ }
+ }
+
+ const int RANK1 = 2;
+ const int RANK2 = 1;
+
+ hsize_t dim1[] = {species.size(), num_subvolumes};
+ H5::DataSpace dataspace1(RANK1, dim1);
+ boost::scoped_ptr<H5::DataSet> dataset1(new H5::DataSet(
+ root->createDataSet(
+ "num_molecules", H5::PredType::STD_I64LE, dataspace1)));
+
+ hsize_t dim2[] = {species.size()};
+ H5::DataSpace dataspace2(RANK2, dim2);
+ boost::scoped_ptr<H5::DataSet> dataset2(new H5::DataSet(
+ root->createDataSet(
+ "species", traits_type::get_species_comp_type(), dataspace2)));
+
+ hsize_t dim3[] = {structures.size(), num_subvolumes};
+ H5::DataSpace dataspace3(RANK1, dim3);
+ boost::scoped_ptr<H5::DataSet> dataset3(new H5::DataSet(
+ root->createDataSet(
+ "stcoordinates", H5::PredType::IEEE_F64LE, dataspace3)));
+
+ hsize_t dim4[] = {structures.size()};
+ H5::DataSpace dataspace4(RANK2, dim4);
+ boost::scoped_ptr<H5::DataSet> dataset4(new H5::DataSet(
+ root->createDataSet(
+ "structures", traits_type::get_structures_comp_type(), dataspace4)));
+
+ dataset1->write(h5_num_table.data(), dataset1->getDataType());
+ dataset2->write(h5_species_table.get(), dataset2->getDataType());
+ dataset3->write(h5_stcoordinate_table.data(), dataset3->getDataType());
+ dataset4->write(h5_structures_table.get(), dataset4->getDataType());
+
+ const uint32_t space_type = static_cast<uint32_t>(Space::SUBVOLUME);
+ H5::Attribute attr_space_type(
+ root->createAttribute(
+ "type", H5::PredType::STD_I32LE, H5::DataSpace(H5S_SCALAR)));
+ attr_space_type.write(H5::PredType::STD_I32LE, &space_type);
+
+ const double t = space.t();
+ H5::Attribute attr_t(
+ root->createAttribute(
+ "t", H5::PredType::IEEE_F64LE, H5::DataSpace(H5S_SCALAR)));
+ attr_t.write(H5::PredType::IEEE_F64LE, &t);
+
+ const Real3 edge_lengths = space.edge_lengths();
+ const hsize_t dims[] = {3};
+ const H5::ArrayType lengths_type(H5::PredType::NATIVE_DOUBLE, 1, dims);
+ H5::Attribute attr_lengths(
+ root->createAttribute(
+ "edge_lengths", lengths_type, H5::DataSpace(H5S_SCALAR)));
+ double lengths[] = {edge_lengths[0], edge_lengths[1], edge_lengths[2]};
+ attr_lengths.write(lengths_type, lengths);
+
+ const Integer3 matrix_sizes = space.matrix_sizes();
+ const H5::ArrayType sizes_type(H5::PredType::STD_I64LE, 1, dims);
+ H5::Attribute attr_sizes(
+ root->createAttribute(
+ "matrix_sizes", sizes_type, H5::DataSpace(H5S_SCALAR)));
+ int64_t sizes[] = {matrix_sizes.col, matrix_sizes.row, matrix_sizes.layer};
+ attr_sizes.write(sizes_type, sizes);
+}
+
+template<typename Tspace_>
+void load_subvolume_space(const H5::Group& root, Tspace_* space)
+{
+ typedef SubvolumeSpaceHDF5Traits traits_type;
+ typedef typename traits_type::h5_species_struct h5_species_struct;
+ typedef typename traits_type::h5_structures_struct h5_structures_struct;
+ // typedef typename traits_type::h5_voxel_struct h5_voxel_struct;
+
+ Real3 edge_lengths;
+ const hsize_t dims[] = {3};
+ const H5::ArrayType lengths_type(H5::PredType::NATIVE_DOUBLE, 1, dims);
+ root.openAttribute("edge_lengths").read(lengths_type, &edge_lengths);
+
+ int64_t sizes[3];
+ const H5::ArrayType sizes_type(H5::PredType::STD_I64LE, 1, dims);
+ root.openAttribute("matrix_sizes").read(sizes_type, sizes);
+ const Integer3 matrix_sizes(sizes[0], sizes[1], sizes[2]);
+
+ space->reset(edge_lengths, matrix_sizes);
+
+ double t;
+ root.openAttribute("t").read(H5::PredType::IEEE_F64LE, &t);
+ space->set_t(t);
+
+ {
+ H5::DataSet species_dset(root.openDataSet("species"));
+ const unsigned int num_species(
+ species_dset.getSpace().getSimpleExtentNpoints());
+ boost::scoped_array<h5_species_struct> h5_species_table(
+ new h5_species_struct[num_species]);
+ species_dset.read(
+ h5_species_table.get(), traits_type::get_species_comp_type());
+ species_dset.close();
+
+ H5::DataSet num_dset(root.openDataSet("num_molecules"));
+ hsize_t dims[2];
+ num_dset.getSpace().getSimpleExtentDims(dims);
+ assert(num_species == dims[0]);
+ const unsigned int num_subvolumes(dims[1]);
+ boost::multi_array<int64_t, 2>
+ h5_num_table(boost::extents[num_species][num_subvolumes]);
+ num_dset.read(
+ h5_num_table.data(), H5::PredType::STD_I64LE);
+ num_dset.close();
+
+ typedef utils::get_mapper_mf<unsigned int, unsigned int>::type
+ species_id_map_type;
+ species_id_map_type species_id_map;
+ for (unsigned int i(0); i < num_species; ++i)
+ {
+ // species_id_map[h5_species_table[i].id] = h5_species_table[i].serial;
+ species_id_map[h5_species_table[i].id] = i;
+ }
+
+ for (unsigned int i(0); i < num_species; ++i)
+ {
+ const uint32_t sid(i + 1);
+ const unsigned int k(species_id_map[sid]);
+
+ const Species sp(h5_species_table[k].serial);
+ const Real D(h5_species_table[k].D);
+ const Species::serial_type loc(h5_species_table[k].loc);
+ space->reserve_pool(sp, D, loc);
+
+ for (unsigned int j(0); j < num_subvolumes; ++j)
+ {
+ space->add_molecules(sp, h5_num_table[i][j], j);
+ }
+ }
+ }
+
+ {
+ H5::DataSet structures_dset(root.openDataSet("structures"));
+ const unsigned int num_structures(
+ structures_dset.getSpace().getSimpleExtentNpoints());
+ boost::scoped_array<h5_structures_struct> h5_structures_table(
+ new h5_structures_struct[num_structures]);
+ structures_dset.read(
+ h5_structures_table.get(), traits_type::get_structures_comp_type());
+ structures_dset.close();
+
+ H5::DataSet stcoordinate_dset(root.openDataSet("stcoordinates"));
+ hsize_t dims[2];
+ stcoordinate_dset.getSpace().getSimpleExtentDims(dims);
+ assert(num_structures == dims[0]);
+ const unsigned int num_subvolumes(dims[1]);
+ boost::multi_array<double, 2>
+ h5_stcoordinate_table(boost::extents[num_structures][num_subvolumes]);
+ stcoordinate_dset.read(
+ h5_stcoordinate_table.data(), H5::PredType::IEEE_F64LE);
+ stcoordinate_dset.close();
+
+ typedef utils::get_mapper_mf<unsigned int, Species::serial_type>::type
+ structures_id_map_type;
+ structures_id_map_type structures_id_map;
+ for (unsigned int i(0); i < num_structures; ++i)
+ {
+ structures_id_map[h5_structures_table[i].id] = h5_structures_table[i].serial;
+ }
+
+ for (unsigned int i(0); i < num_structures; ++i)
+ {
+ const uint32_t sid(i + 1);
+ const Species::serial_type serial(structures_id_map[sid]);
+ for (unsigned int j(0); j < num_subvolumes; ++j)
+ {
+ space->update_structure(serial, j, h5_stcoordinate_table[i][j]);
+ }
+ }
+ }
+}
+
+} // ecell4
+
+#endif /* __ECELL4_SUBVOLUME_SPACE_HDF5_WRITER_HPP */
diff --git a/ecell4/core/UnitSpecies.cpp b/ecell4/core/UnitSpecies.cpp
new file mode 100644
index 0000000..68165eb
--- /dev/null
+++ b/ecell4/core/UnitSpecies.cpp
@@ -0,0 +1,264 @@
+#include <stdexcept>
+#include <boost/algorithm/string.hpp>
+
+#include "UnitSpecies.hpp"
+
+#if defined(HAVE_BOOST_REGEX)
+#include <boost/regex.hpp>
+#elif defined(WIN32_MSC)
+#include <regex>
+#else
+#include <regex.h>
+#endif /* HAVE_BOOST_REGEX */
+
+
+namespace ecell4
+{
+
+void UnitSpecies::clear()
+{
+ name_ = "";
+ sites_.clear();
+}
+
+void UnitSpecies::deserialize(const UnitSpecies::serial_type& serial)
+{
+ clear();
+ if (serial == "")
+ {
+ return;
+ }
+
+#if defined(HAVE_BOOST_REGEX) || defined(WIN32_MSC)
+#if defined(HAVE_BOOST_REGEX)
+ using namespace boost;
+#else /* WIN32_MSC */
+ using namespace std::tr1;
+#endif /* HAVE_BOOST_REGEX */
+ regex r1(
+ "^\\s*(\\w+)\\s*(\\(\\s*([\\w\\s\\^=,]*)\\))?\\s*$");
+ smatch results1;
+ if (regex_match(serial, results1, r1))
+ {
+ name_ = std::string(results1.str(1).c_str());
+ if (results1.str(3).size() > 0)
+ {
+ regex r2(
+ "\\s*(\\w+)(\\s*=\\s*(\\w+))?(\\s*\\^\\s*(\\w+))?\\s*");
+ // match_results<std::string::const_iterator> results2;
+ smatch results2;
+ std::vector<std::string> sites;
+ boost::split(
+ sites, static_cast<const std::string>(results1.str(3)),
+ boost::is_any_of(","));
+ bool order(false);
+ for (std::vector<std::string>::const_iterator i(sites.begin());
+ i != sites.end(); ++i)
+ {
+ if (regex_match(*i, results2, r2))
+ {
+ if (results2.str(3).size() > 0)
+ {
+ order = true;
+ }
+ else if (order)
+ {
+ throw std::invalid_argument(
+ "non-keyword arg after keyword arg [" +
+ (*i) + "]"); //XXX:
+ }
+
+ add_site(
+ results2.str(1), results2.str(3), results2.str(5));
+ }
+ else
+ {
+ throw std::invalid_argument(
+ "a wrong site specification was given [" +
+ (*i) + "]"); //XXX:
+ }
+ }
+ }
+ }
+ else
+ {
+ throw std::invalid_argument(
+ "a wrong serial was given to UnitSpecies [" + serial + "]"); //XXX:
+ }
+#else /* regex.h */
+ regex_t reg1;
+ int errcode = regcomp(®1,
+ "^[[:blank:]]*([[:alnum:]_]+)[[:blank:]]*"
+ "(\\([[:blank:]]*([^\\(\\)[:blank:]][^\\(\\)]*)?\\))?[[:blank:]]*$",
+ REG_EXTENDED);
+ if (errcode != 0)
+ {
+ char errbuf[100];
+ regerror(errcode, ®1, errbuf, sizeof(errbuf));
+ std::cout << errbuf << std::endl; //XXX: never get here
+ }
+
+ regmatch_t match1[4];
+ errcode = regexec(®1, serial.c_str(), 4, match1, 0);
+ if (errcode != 0)
+ {
+ char errbuf[100];
+ regerror(errcode, ®1, errbuf, sizeof(errbuf));
+ throw std::invalid_argument(
+ "a wrong serial was given to UnitSpecies [" + serial + "]: "
+ + std::string(errbuf)); //XXX:
+ }
+
+ name_ = serial.substr(match1[1].rm_so, match1[1].rm_eo - match1[1].rm_so);
+
+ if (match1[3].rm_eo - match1[3].rm_so > 0)
+ {
+ std::string tmp(
+ serial.substr(match1[3].rm_so, match1[3].rm_eo - match1[3].rm_so));
+
+ regex_t reg2;
+ errcode = regcomp(®2,
+ "[[:blank:]]*([[:alnum:]_]+)[[:blank:]]*"
+ "(=[[:blank:]]*([[:alnum:]_]+))?[[:blank:]]*"
+ "(\\^[[:blank:]]*([[:alnum:]_]+))?[[:blank:]]*(,|$)",
+ REG_EXTENDED);
+ if (errcode != 0)
+ {
+ char errbuf[100];
+ regerror(errcode, ®2, errbuf, sizeof(errbuf));
+ std::cout << errbuf << std::endl; //XXX: never get here
+ }
+
+ regmatch_t match2[7];
+ bool order(false);
+
+ while (true)
+ {
+ errcode = regexec(®2, tmp.c_str(), 7, match2, 0);
+ if (errcode != 0)
+ {
+ char errbuf[100];
+ regerror(errcode, ®2, errbuf, sizeof(errbuf));
+ throw std::invalid_argument(
+ "wrong site specifiers are given to UnitSpecies ["
+ + serial + "]: " + std::string(errbuf)); //XXX:
+ }
+
+ if (match2[3].rm_so != -1)
+ {
+ order = true;
+ }
+ else if (order)
+ {
+ throw std::invalid_argument(
+ "non-keyword arg after keyword arg [" +
+ serial + "]"); //XXX:
+ }
+
+ const std::string site_name(
+ tmp.substr(match2[1].rm_so, match2[1].rm_eo - match2[1].rm_so));
+ const std::string state((match2[3].rm_so != -1)?
+ tmp.substr(match2[3].rm_so, match2[3].rm_eo - match2[3].rm_so)
+ : "");
+ const std::string bond((match2[5].rm_so != -1)?
+ tmp.substr(match2[5].rm_so, match2[5].rm_eo - match2[5].rm_so)
+ : "");
+
+ add_site(site_name, state, bond);
+
+ if (static_cast<size_t>(match2[0].rm_eo) == tmp.length())
+ {
+ break;
+ }
+ else
+ {
+ tmp = tmp.substr(match2[0].rm_eo);
+ }
+ }
+
+ regfree(®2);
+ }
+
+ regfree(®1);
+#endif /* HAVE_BOOST_REGEX */
+}
+
+UnitSpecies::serial_type UnitSpecies::serial() const
+{
+ if (sites_.size() == 0)
+ {
+ return name_;
+ }
+
+ std::vector<std::string> unstated, stated;
+ for (container_type::const_iterator i(sites_.begin());
+ i != sites_.end(); ++i)
+ {
+ const std::string&
+ state((*i).second.first), bond((*i).second.second);
+ if (state.size() > 0)
+ {
+ stated.push_back((*i).first + "="
+ + (bond.size() > 0? state + "^" + bond : state));
+ }
+ else
+ {
+ unstated.push_back(
+ bond.size() > 0? (*i).first + "^" + bond : (*i).first);
+ }
+ }
+ return name_ + "(" + boost::algorithm::join(unstated, ",")
+ + (unstated.size() > 0 && stated.size() > 0? "," : "")
+ + boost::algorithm::join(stated, ",") + ")";
+
+ // std::stringstream unstated, stated;
+ // bool is_unstated_empty(true), is_stated_empty(true);
+ // unstated << name_ << "(";
+ // for (container_type::const_iterator i(sites_.begin());
+ // i != sites_.end(); ++i)
+ // {
+ // const std::string& state((*i).second.first);
+ // const std::string& bond((*i).second.second);
+
+ // if (state.size() > 0)
+ // {
+ // if (is_stated_empty)
+ // {
+ // is_stated_empty = false;
+ // }
+ // else
+ // {
+ // stated << ",";
+ // }
+ // stated << (*i).first << "=" << state;
+ // if (bond.size() > 0)
+ // {
+ // stated << "^" << bond;
+ // }
+ // }
+ // else
+ // {
+ // if (is_unstated_empty)
+ // {
+ // is_unstated_empty = false;
+ // }
+ // else
+ // {
+ // unstated << ",";
+ // }
+ // unstated << (*i).first;
+ // if (bond.size() > 0)
+ // {
+ // unstated << "^" << bond;
+ // }
+ // }
+ // }
+ // if (!is_unstated_empty && !is_stated_empty)
+ // {
+ // unstated << ",";
+ // }
+ // unstated << stated.str() << ")";
+ // return unstated.str();
+}
+
+} // ecell4
diff --git a/ecell4/core/UnitSpecies.hpp b/ecell4/core/UnitSpecies.hpp
new file mode 100644
index 0000000..3a99125
--- /dev/null
+++ b/ecell4/core/UnitSpecies.hpp
@@ -0,0 +1,163 @@
+#ifndef __ECELL4_UNIT_SPECIES_HPP
+#define __ECELL4_UNIT_SPECIES_HPP
+
+#include <iostream>
+#include <string>
+
+#include <ecell4/core/config.h>
+
+#include "hash.hpp"
+
+#include "types.hpp"
+#include "get_mapper_mf.hpp"
+
+#include <vector>
+#include <algorithm>
+
+
+namespace ecell4
+{
+
+class UnitSpecies
+{
+public:
+
+ typedef std::string serial_type;
+ typedef std::pair<std::string, std::string> site_type;
+ typedef std::vector<std::pair<std::string, site_type> > container_type;
+
+protected:
+
+ typedef struct
+ {
+ typedef container_type::value_type value_type;
+
+ bool operator()(const value_type& val1, const value_type& val2)
+ {
+ return val1.first < val2.first;
+ }
+ } site_comparerator;
+
+public:
+
+ UnitSpecies(const std::string& name = "")
+ : name_(name)
+ {
+ ;
+ }
+
+ std::string name() const
+ {
+ return name_;
+ }
+
+ void set_name(const std::string& name)
+ {
+ name_ = name;
+ }
+
+ void deserialize(const serial_type& serial);
+
+ serial_type serial() const;
+
+ void clear();
+
+ bool add_site(const std::string& name,
+ const std::string& state, const std::string& bond)
+ {
+ std::pair<std::string, site_type> val(
+ std::make_pair(name, std::make_pair(state, bond)));
+ container_type::iterator it(
+ std::lower_bound(sites_.begin(), sites_.end(), val, site_comparerator()));
+ if (it == sites_.end() || (*it).first != name)
+ {
+ sites_.insert(it, val);
+ return true;
+ }
+ else
+ {
+ if (state != "")
+ {
+ (*it).second.first = state;
+ }
+ (*it).second.second = bond;
+ return false;
+ }
+ }
+
+ Integer num_sites() const
+ {
+ return sites_.size();
+ }
+
+ bool has_site(const std::string& name) const
+ {
+ return std::binary_search(sites_.begin(), sites_.end(),
+ std::make_pair(name, site_type()), site_comparerator());
+ }
+
+ const site_type& get_site(const std::string& name) const
+ {
+ return (*std::lower_bound(sites_.begin(), sites_.end(),
+ std::make_pair(name, site_type()), site_comparerator())).second;
+ }
+
+ inline container_type::const_iterator begin() const
+ {
+ return sites_.begin();
+ }
+
+ inline container_type::const_iterator end() const
+ {
+ return sites_.end();
+ }
+
+ bool operator==(const UnitSpecies& rhs) const
+ {
+ return (serial() == rhs.serial());
+ }
+
+ bool operator<(const UnitSpecies& rhs) const
+ {
+ return (serial() < rhs.serial());
+ }
+
+ bool operator>(const UnitSpecies& rhs) const
+ {
+ return (serial() > rhs.serial());
+ }
+
+ container_type::value_type& at(const container_type::size_type& idx)
+ {
+ return sites_.at(idx);
+ }
+
+ container_type::value_type& at(const std::string& name)
+ {
+ return (*std::lower_bound(sites_.begin(), sites_.end(),
+ std::make_pair(name, site_type()), site_comparerator()));
+ }
+
+protected:
+
+ std::string name_;
+ container_type sites_;
+};
+
+} // ecell4
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<>
+struct hash<ecell4::UnitSpecies>
+{
+ std::size_t operator()(const ecell4::UnitSpecies& val) const
+ {
+ return hash<ecell4::UnitSpecies::serial_type>()(val.serial());
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+#endif /* __ECELL4_UNIT_SPECIES_HPP */
+
diff --git a/ecell4/core/VacantType.hpp b/ecell4/core/VacantType.hpp
new file mode 100644
index 0000000..5393e3d
--- /dev/null
+++ b/ecell4/core/VacantType.hpp
@@ -0,0 +1,53 @@
+#ifndef __ECELL4_VACANT_TYPE_HPP
+#define __ECELL4_VACANT_TYPE_HPP
+
+#include "VoxelPool.hpp"
+
+namespace ecell4
+{
+
+class VacantType
+ : public VoxelPool
+{
+public:
+
+ typedef VoxelPool base_type;
+ typedef base_type::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef base_type::coordinate_type coordinate_type;
+ typedef base_type::voxel_type_type voxel_type_type;
+
+public:
+
+ ~VacantType()
+ {
+ ; // do nothing
+ }
+
+ virtual voxel_type_type const voxel_type() const
+ {
+ return VACANT;
+ }
+
+ static VacantType& getInstance()
+ {
+ static VacantType instance;
+ return instance;
+ }
+
+ const Shape::dimension_kind get_dimension() const
+ {
+ return Shape::THREE;
+ }
+
+private:
+
+ VacantType()
+ : base_type(Species("VACANT", "0", "0"), NULL, 0, 0)
+ {
+ ; // do nothing
+ }
+};
+
+} // ecell4
+
+#endif /* __ECELL4_VACANT_TYPE_HPP */
diff --git a/ecell4/core/Voxel.hpp b/ecell4/core/Voxel.hpp
new file mode 100644
index 0000000..d22bd19
--- /dev/null
+++ b/ecell4/core/Voxel.hpp
@@ -0,0 +1,86 @@
+#ifndef __ECELL4_VOXEL_HPP
+#define __ECELL4_VOXEL_HPP
+
+namespace ecell4
+{
+
+class Voxel
+{
+public:
+
+ typedef Integer coordinate_type;
+ // typedef LatticeSpace::coordinate_type coordinate_type;
+
+public:
+
+ Voxel()
+ {
+ ;
+ }
+
+ Voxel(const Species& sp, const coordinate_type& coord,
+ const Real& radius, const Real& D, const std::string& loc = "")
+ : species_(sp), coordinate_(coord), radius_(radius), D_(D), loc_(loc) {}
+
+ const Species& species() const
+ {
+ return species_;
+ }
+
+ Species& species()
+ {
+ return species_;
+ }
+
+ const coordinate_type& coordinate() const
+ {
+ return coordinate_;
+ }
+
+ coordinate_type& coordinate()
+ {
+ return coordinate_;
+ }
+
+ const Real& D() const
+ {
+ return D_;
+ }
+
+ Real& D()
+ {
+ return D_;
+ }
+
+ const Real& radius() const
+ {
+ return radius_;
+ }
+
+ Real& radius()
+ {
+ return radius_;
+ }
+
+ const std::string& loc() const
+ {
+ return loc_;
+ }
+
+ std::string& loc()
+ {
+ return loc_;
+ }
+
+private:
+
+ Species species_;
+ coordinate_type coordinate_;
+ Real radius_;
+ Real D_;
+ std::string loc_;
+};
+
+}
+
+#endif
diff --git a/ecell4/core/VoxelPool.hpp b/ecell4/core/VoxelPool.hpp
new file mode 100644
index 0000000..e73d144
--- /dev/null
+++ b/ecell4/core/VoxelPool.hpp
@@ -0,0 +1,435 @@
+#ifndef __ECELL4_MOLECULAR_TYPE_BASE_HPP
+#define __ECELL4_MOLECULAR_TYPE_BASE_HPP
+
+#include <vector>
+#include "Species.hpp"
+#include "Shape.hpp"
+#include "Identifier.hpp"
+#include "RandomNumberGenerator.hpp"
+#include "Voxel.hpp"
+
+
+namespace ecell4
+{
+
+class VoxelPool
+{
+public:
+
+ typedef Voxel::coordinate_type coordinate_type;
+
+ // typedef std::pair<coordinate_type, ParticleID> coordinate_id_pair_type;
+ typedef struct coordinate_id_pair_type
+ {
+ coordinate_id_pair_type(ParticleID const& pid, coordinate_type const& coordinate)
+ : coordinate(coordinate), pid(pid)
+ {}
+
+ coordinate_type coordinate;
+ ParticleID pid;
+
+ bool operator==(const coordinate_id_pair_type& rhs) const
+ {
+ return pid == rhs.pid &&
+ coordinate == rhs.coordinate;
+ }
+
+ bool operator!=(const coordinate_id_pair_type& rhs) const
+ {
+ return pid != rhs.pid
+ || coordinate != rhs.coordinate;
+ }
+
+ bool operator<(const coordinate_id_pair_type& rhs) const
+ {
+ return coordinate < rhs.coordinate
+ || (coordinate == rhs.coordinate &&
+ pid < rhs.pid);
+ }
+
+ bool operator>=(const coordinate_id_pair_type& rhs) const
+ {
+ return coordinate > rhs.coordinate
+ || (coordinate == rhs.coordinate &&
+ pid >= rhs.pid);
+ }
+
+ bool operator>(const coordinate_id_pair_type& rhs) const
+ {
+ return coordinate > rhs.coordinate
+ || (coordinate == rhs.coordinate &&
+ pid > rhs.pid);
+ }
+
+ bool operator<=(const coordinate_id_pair_type& rhs) const
+ {
+ return coordinate < rhs.coordinate
+ || (coordinate == rhs.coordinate &&
+ pid <= rhs.pid);
+ }
+ } coordinate_id_pair_type;
+
+public:
+
+ typedef enum
+ {
+ DEFAULT,
+ VACANT,
+ STRUCTURE,
+ INTERFACE
+ } voxel_type_type;
+
+public:
+
+ VoxelPool(
+ const Species& species, VoxelPool* location,
+ const Real& radius, const Real& D)
+ : species_(species), location_(location),
+ radius_(radius), D_(D)
+ {
+ ;
+ }
+
+
+ virtual ~VoxelPool()
+ {
+ ;
+ }
+
+ virtual voxel_type_type const voxel_type() const = 0;
+
+ virtual const Shape::dimension_kind get_dimension() const
+ {
+ return Shape::UNDEF;
+ }
+
+public:
+
+ bool is_vacant() const
+ {
+ return voxel_type() == VACANT;
+ }
+
+ bool is_structure() const
+ {
+ return voxel_type() == STRUCTURE;
+ }
+
+ bool is_interface() const
+ {
+ return voxel_type() == INTERFACE;
+ }
+
+ const Species& species() const
+ {
+ return species_;
+ }
+
+ VoxelPool* location() const
+ {
+ return location_;
+ }
+
+ Real& radius()
+ {
+ return radius_;
+ }
+
+ const Real& radius() const
+ {
+ return radius_;
+ }
+
+ Real& D()
+ {
+ return D_;
+ }
+
+ const Real& D() const
+ {
+ return D_;
+ }
+
+public:
+
+ virtual void add_voxel(const coordinate_id_pair_type& info)
+ {
+ if (info.pid != ParticleID())
+ {
+ throw NotSupported("No ParticleID is allowed.");
+ }
+
+ ; // do nothing
+ }
+
+ virtual void replace_voxel(
+ const coordinate_type& from_coord, const coordinate_type& to_coord,
+ const std::size_t candidate = 0)
+ {
+ ; // do nothing
+ }
+
+ virtual coordinate_id_pair_type pop(const coordinate_type& coord)
+ {
+ return coordinate_id_pair_type(ParticleID(), coord);
+ }
+
+ virtual bool remove_voxel_if_exists(const coordinate_type& coord)
+ {
+ return true;
+ }
+
+ virtual const ParticleID get_particle_id(const coordinate_type& coord) const
+ {
+ return ParticleID();
+ }
+
+protected:
+
+ const Species species_;
+ VoxelPool* location_;
+ Real radius_, D_;
+};
+
+class MoleculePool
+ : public VoxelPool
+{
+public:
+
+ typedef VoxelPool base_type;
+ typedef base_type::coordinate_type coordinate_type;
+ typedef base_type::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef base_type::voxel_type_type voxel_type_type;
+
+ typedef std::vector<coordinate_id_pair_type> container_type;
+ typedef container_type::const_iterator const_iterator;
+ typedef container_type::iterator iterator;
+
+public:
+
+ MoleculePool(
+ const Species& species, VoxelPool* location,
+ const Real& radius, const Real& D)
+ : base_type(species, location, radius, D)
+ {
+ ;
+ }
+
+ virtual ~MoleculePool()
+ {
+ ;
+ }
+
+ // virtual voxel_type_type const voxel_type() const = 0;
+
+ // virtual const Shape::dimension_kind get_dimension() const = 0;
+
+public:
+
+ virtual void add_voxel(const coordinate_id_pair_type& info)
+ {
+ voxels_.push_back(info);
+ }
+
+ virtual void replace_voxel(
+ const coordinate_type& from_coord, const coordinate_type& to_coord,
+ const std::size_t candidate = 0)
+ {
+ container_type::iterator itr(find(from_coord, candidate));
+ if (itr == voxels_.end())
+ {
+ std::cerr << "from_coord = " << from_coord << std::endl;
+ throw NotFound("no corresponding coordinate was found.");
+ }
+
+ (*itr).coordinate = to_coord;
+ }
+
+ virtual bool remove_voxel_if_exists(const coordinate_type& coord)
+ {
+ container_type::iterator itr(find(coord));
+ if (itr != voxels_.end())
+ {
+ this->remove_voxel(itr);
+ return true;
+ }
+ return false;
+ }
+
+ virtual const ParticleID get_particle_id(const coordinate_type& coord) const
+ {
+ container_type::const_iterator i(this->find(coord));
+ if (i == voxels_.end())
+ {
+ throw NotFound("No corresponding ParticleID was found.");
+ }
+ return (*i).pid;
+ }
+
+public:
+
+ void remove_voxel(const container_type::iterator& position)
+ {
+ // voxels_.erase(position);
+ (*position) = voxels_.back();
+ voxels_.pop_back();
+ }
+
+ coordinate_id_pair_type pop(const coordinate_type& coord)
+ {
+ container_type::iterator position(this->find(coord));
+ const coordinate_id_pair_type info(*position);
+ this->remove_voxel(position);
+ return info;
+ }
+
+ void replace_voxel(
+ const coordinate_type& from_coord, const coordinate_id_pair_type& to_info)
+ {
+ container_type::iterator itr(find(from_coord));
+ if (itr == voxels_.end())
+ {
+ throw NotFound("no corresponding coordinate was found.");
+ }
+
+ (*itr) = to_info;
+ }
+
+ void swap(const container_type::iterator& a, const container_type::iterator& b)
+ {
+ if (a == b)
+ {
+ return;
+ }
+
+ const container_type::value_type info(*b);
+ (*b) = (*a);
+ (*a) = info;
+ }
+
+ coordinate_id_pair_type& at(const Integer& index)
+ {
+ return voxels_.at(index);
+ }
+
+ coordinate_id_pair_type const& at(const Integer& index) const
+ {
+ return voxels_.at(index);
+ }
+
+ coordinate_id_pair_type& operator[](const Integer& n)
+ {
+ return voxels_[n];
+ }
+
+ coordinate_id_pair_type const& operator[](const Integer& n) const
+ {
+ return voxels_[n];
+ }
+
+ const Integer size() const
+ {
+ return voxels_.size();
+ }
+
+ void shuffle(RandomNumberGenerator& rng)
+ {
+ ecell4::shuffle(rng, voxels_);
+ }
+
+ container_type::iterator begin()
+ {
+ return voxels_.begin();
+ }
+
+ container_type::const_iterator begin() const
+ {
+ return voxels_.begin();
+ }
+
+ container_type::iterator end()
+ {
+ return voxels_.end();
+ }
+
+ container_type::const_iterator end() const
+ {
+ return voxels_.end();
+ }
+
+ container_type::iterator find(const ParticleID& pid)
+ {
+ container_type::iterator itr;
+ for (itr = voxels_.begin(); itr != voxels_.end(); ++itr)
+ {
+ if ((*itr).pid == pid)
+ {
+ break;
+ }
+ }
+ return itr;
+ }
+
+ container_type::const_iterator find(const ParticleID& pid) const
+ {
+ container_type::const_iterator itr;
+ for (itr = voxels_.begin(); itr != voxels_.end(); ++itr)
+ {
+ if ((*itr).pid == pid)
+ {
+ break;
+ }
+ }
+ return itr;
+ }
+
+protected:
+
+ container_type::iterator find(
+ coordinate_type coord, const std::size_t candidate = 0)
+ {
+ container_type::iterator itr;
+ if (candidate < voxels_.size())
+ {
+ itr = voxels_.begin() + candidate;
+ if ((*itr).coordinate == coord)
+ return itr;
+ }
+ for (itr = voxels_.begin(); itr != voxels_.end(); ++itr)
+ {
+ if ((*itr).coordinate == coord)
+ {
+ break;
+ }
+ }
+ return itr;
+ }
+
+ container_type::const_iterator find(
+ coordinate_type coord, const std::size_t candidate = 0) const
+ {
+ container_type::const_iterator itr;
+ if (candidate < voxels_.size())
+ {
+ itr = voxels_.begin() + candidate;
+ if ((*itr).coordinate == coord)
+ return itr;
+ }
+ for (itr = voxels_.begin(); itr != voxels_.end(); ++itr)
+ {
+ if ((*itr).coordinate == coord)
+ {
+ break;
+ }
+ }
+ return itr;
+ }
+
+protected:
+
+ container_type voxels_;
+};
+
+} // ecell4
+
+#endif
diff --git a/ecell4/core/VoxelSpaceBase.cpp b/ecell4/core/VoxelSpaceBase.cpp
new file mode 100644
index 0000000..920d9a1
--- /dev/null
+++ b/ecell4/core/VoxelSpaceBase.cpp
@@ -0,0 +1,228 @@
+#include "VoxelSpaceBase.hpp"
+#include "Context.hpp"
+
+namespace ecell4
+{
+
+VoxelSpaceBase::VoxelSpaceBase(const Real& voxel_radius)
+ : base_type(voxel_radius)
+{
+}
+
+VoxelSpaceBase::~VoxelSpaceBase()
+{
+}
+
+std::vector<Species> VoxelSpaceBase::list_species() const
+{
+ std::vector<Species> keys;
+ utils::retrieve_keys(voxel_pools_, keys);
+ utils::retrieve_keys(molecule_pools_, keys);
+ return keys;
+}
+
+Integer VoxelSpaceBase::num_voxels_exact(const Species& sp) const
+{
+ {
+ voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return count_voxels((*itr).second);
+ }
+ }
+
+ {
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ return vp->size(); // upcast
+ }
+ }
+
+ return 0;
+}
+
+Integer VoxelSpaceBase::num_voxels(const Species& sp) const
+{
+ Integer count(0);
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ if (sexp.match((*itr).first))
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ count += count_voxels(vp);
+ }
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ if (sexp.match((*itr).first))
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size();
+ }
+ }
+ return count;
+}
+
+Integer VoxelSpaceBase::num_voxels() const
+{
+ Integer count(0);
+
+ for (voxel_pool_map_type::const_iterator itr(voxel_pools_.begin());
+ itr != voxel_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<VoxelPool>& vp((*itr).second);
+ count += count_voxels(vp);
+ }
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ count += vp->size();
+ }
+
+ return count;
+}
+
+bool VoxelSpaceBase::has_voxel(const ParticleID& pid) const
+{
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ if (vp->find(pid) != vp->end())
+ return true;
+ }
+ return false;
+}
+
+std::string VoxelSpaceBase::get_location_serial(
+ const boost::shared_ptr<MoleculePool>& voxel_pool) const
+{
+ return voxel_pool->location()->is_vacant() ?
+ "" : voxel_pool->location()->species().serial();
+}
+
+void VoxelSpaceBase::push_voxels(std::vector<std::pair<ParticleID, Voxel> >& voxels,
+ const boost::shared_ptr<MoleculePool>& voxel_pool,
+ const Species& species) const
+{
+ const std::string location_serial(get_location_serial(voxel_pool));
+ for (MoleculePool::const_iterator i(voxel_pool->begin()); i != voxel_pool->end(); ++i)
+ voxels.push_back(
+ std::make_pair(
+ (*i).pid,
+ Voxel(species, (*i).coordinate, voxel_pool->radius(),
+ voxel_pool->D(), location_serial)));
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+VoxelSpaceBase::list_voxels() const
+{
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ push_voxels(retval, vp, vp->species());
+ }
+
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+VoxelSpaceBase::list_voxels(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+ SpeciesExpressionMatcher sexp(sp);
+
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ if (sexp.match((*itr).first))
+ push_voxels(retval, (*itr).second, sp);
+
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+VoxelSpaceBase::list_voxels_exact(const Species& sp) const
+{
+ std::vector<std::pair<ParticleID, Voxel> > retval;
+
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ push_voxels(retval, (*itr).second, sp);
+ return retval;
+}
+
+std::pair<ParticleID, Voxel>
+VoxelSpaceBase::get_voxel(const ParticleID& pid) const
+{
+ for (molecule_pool_map_type::const_iterator itr(molecule_pools_.begin());
+ itr != molecule_pools_.end(); ++itr)
+ {
+ const boost::shared_ptr<MoleculePool>& vp((*itr).second);
+ MoleculePool::container_type::const_iterator j(vp->find(pid));
+ if (j != vp->end())
+ return std::make_pair(
+ pid,
+ Voxel((*itr).first, (*j).coordinate, vp->radius(),
+ vp->D(), get_location_serial(vp)));
+ }
+ throw NotFound("voxel not found.");
+}
+
+VoxelPool* VoxelSpaceBase::find_voxel_pool(const Species& sp)
+{
+ voxel_pool_map_type::iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ return find_molecule_pool(sp); // upcast
+}
+
+const VoxelPool* VoxelSpaceBase::find_voxel_pool(const Species& sp) const
+{
+ voxel_pool_map_type::const_iterator itr(voxel_pools_.find(sp));
+ if (itr != voxel_pools_.end())
+ {
+ return (*itr).second.get();
+ }
+ return find_molecule_pool(sp); // upcast
+}
+
+bool VoxelSpaceBase::has_molecule_pool(const Species& sp) const
+{
+ return (molecule_pools_.find(sp) != molecule_pools_.end());
+}
+
+MoleculePool* VoxelSpaceBase::find_molecule_pool(const Species& sp)
+{
+ molecule_pool_map_type::iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ throw NotFound("MoleculePool not found.");
+}
+
+const MoleculePool* VoxelSpaceBase::find_molecule_pool(const Species& sp) const
+{
+ molecule_pool_map_type::const_iterator itr(molecule_pools_.find(sp));
+ if (itr != molecule_pools_.end())
+ {
+ return (*itr).second.get(); // upcast
+ }
+ throw NotFound("MoleculePool not found.");
+}
+
+} // ecell4
diff --git a/ecell4/core/VoxelSpaceBase.hpp b/ecell4/core/VoxelSpaceBase.hpp
new file mode 100644
index 0000000..9517d18
--- /dev/null
+++ b/ecell4/core/VoxelSpaceBase.hpp
@@ -0,0 +1,86 @@
+#ifndef __ECELL4_VOXELSPACEBASE_HPP
+#define __ECELL4_VOXELSPACEBASE_HPP
+
+#include "LatticeSpace.hpp"
+
+namespace ecell4
+{
+
+class VoxelSpaceBase : public LatticeSpace
+{
+protected:
+
+ typedef LatticeSpace base_type;
+ typedef utils::get_mapper_mf<Species, boost::shared_ptr<VoxelPool> >::type
+ voxel_pool_map_type;
+ typedef utils::get_mapper_mf<Species, boost::shared_ptr<MoleculePool> >::type
+ molecule_pool_map_type;
+
+public:
+
+ VoxelSpaceBase(const Real& voxel_radius);
+ virtual ~VoxelSpaceBase();
+
+ std::vector<Species> list_species() const;
+
+ Integer num_voxels_exact(const Species& sp) const;
+ Integer num_voxels(const Species& sp) const;
+ Integer num_voxels() const;
+ bool has_voxel(const ParticleID& pid) const;
+
+ std::vector<std::pair<ParticleID, Voxel> > list_voxels() const;
+ std::vector<std::pair<ParticleID, Voxel> > list_voxels(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Voxel> > list_voxels_exact(const Species& sp) const;
+
+ std::pair<ParticleID, Voxel> get_voxel(const ParticleID& pid) const;
+ VoxelPool* find_voxel_pool(const Species& sp);
+ const VoxelPool* find_voxel_pool(const Species& sp) const;
+ bool has_molecule_pool(const Species& sp) const;
+ MoleculePool* find_molecule_pool(const Species& sp);
+ const MoleculePool* find_molecule_pool(const Species& sp) const;
+
+ /*
+ * Virtual functions
+ */
+
+ virtual Real3 actual_lengths() const = 0;
+
+ virtual std::pair<ParticleID, Voxel> get_voxel_at(const coordinate_type& coord) const = 0;
+ virtual VoxelPool* get_voxel_pool_at(const coordinate_type& coord) const = 0;
+ virtual const Particle particle_at(const coordinate_type& coord) const = 0;
+
+ virtual bool update_voxel(const ParticleID& pid, const Voxel& v) = 0;
+ virtual bool remove_voxel(const ParticleID& pid) = 0;
+ virtual bool remove_voxel(const coordinate_type& coord) = 0;
+
+ virtual bool can_move(const coordinate_type& src, const coordinate_type& dest) const = 0;
+ virtual bool move(
+ const coordinate_type& src, const coordinate_type& dest,
+ const std::size_t candidate=0) = 0;
+ virtual std::pair<coordinate_type, bool> move_to_neighbor(
+ VoxelPool* const& from, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand) = 0;
+
+#ifdef WITH_HDF5
+ virtual void save_hdf5(H5::Group* root) const = 0;
+ virtual void load_hdf5(const H5::Group& root) = 0;
+#endif
+
+protected:
+
+ virtual Integer count_voxels(const boost::shared_ptr<VoxelPool>& vp) const = 0;
+ std::string get_location_serial(const boost::shared_ptr<MoleculePool>& voxel_pool) const;
+ void push_voxels(std::vector<std::pair<ParticleID, Voxel> >& voxels,
+ const boost::shared_ptr<MoleculePool>& voxel_pool,
+ const Species& species) const;
+
+protected:
+
+ voxel_pool_map_type voxel_pools_;
+ molecule_pool_map_type molecule_pools_;
+
+};
+
+} // ecell4
+
+#endif /* __ECELL4_VOXELSPACEBASE_HPP */
diff --git a/ecell4/core/collision.cpp b/ecell4/core/collision.cpp
new file mode 100644
index 0000000..c732673
--- /dev/null
+++ b/ecell4/core/collision.cpp
@@ -0,0 +1,388 @@
+#include "collision.hpp"
+
+
+namespace ecell4
+{
+
+namespace collision
+{
+
+Real distance_sq_point_AABB(const Real3& pos, const AABB& b)
+{
+ const Real3& upper(b.upper());
+ const Real3& lower(b.lower());
+
+ Real Lsq(0.0);
+ const unsigned int ndim(3);
+ for (unsigned int i(0); i < ndim; ++i)
+ {
+ const Real& v(pos[i]);
+ if (v < lower[i])
+ {
+ Lsq += pow_2(lower[i] - v);
+ }
+ else if (v > upper[i])
+ {
+ Lsq += pow_2(v - upper[i]);
+ }
+ }
+ return Lsq;
+}
+
+Real farthest_distance_sq_point_AABB(const Real3& pos, const AABB& b)
+{
+ const Real3 c(b.center());
+ const Real3& lower(b.lower());
+ const Real3& upper(b.upper());
+
+ const Real3 q(
+ pos[0] > c[0] ? lower[0] : upper[0],
+ pos[1] > c[1] ? lower[1] : upper[1],
+ pos[2] > c[2] ? lower[2] : upper[2]);
+ return length_sq(q - pos);
+}
+
+Real distance_point_cylinder(const Real3& pos, const Cylinder& c)
+{
+ /* First compute the (z,r) components of pos in a coordinate system
+ * defined by the vectors unitR and unit_z, where unitR is
+ * choosen such that unitR and unit_z define a plane in which
+ * pos lies. */
+ const Real& half_height(c.half_height());
+ const Real& radius(c.radius());
+ const std::pair<Real, Real> r_z(c.to_internal(pos));
+
+ /* Then compute distance to cylinder. */
+ const Real dz(std::fabs(r_z.second) - half_height);
+ const Real dr(r_z.first - radius);
+
+ if (dz > 0)
+ {
+ // pos is (either) to the right or to the left of the cylinder.
+ if (r_z.first > radius)
+ {
+ // Compute distance to edge.
+ return std::sqrt(dz * dz + dr * dr);
+ }
+ else
+ {
+ return dz;
+ }
+ }
+
+ if (dr > 0)
+ // if (dr > radius)
+ {
+ // pos is somewhere 'parallel' to the cylinder.
+ return dr;
+ }
+
+ // Inside cylinder.
+ return std::max(dr, dz);
+}
+
+Real distance_point_capsule(const Real3& pos, const Rod& r)
+{
+ const Real& half_length(r.half_length());
+ const Real& radius(r.radius());
+ const Real3 vec(pos - r.origin());
+
+ if (vec[0] > half_length)
+ {
+ return length(vec - Real3(half_length, 0, 0)) - radius;
+ }
+ else if (vec[0] < -half_length)
+ {
+ return length(vec + Real3(half_length, 0, 0)) - radius;
+ }
+ return length(vec - Real3(vec[0], 0, 0)) - radius;
+}
+
+Real closest_point_segment_segment(
+ const Real3& p1, const Real3& q1,
+ const Real3& p2, const Real3& q2,
+ Real& s, Real& t, Real3& c1, Real3& c2)
+{
+ const Real3 d1(q1 - p1);
+ const Real3 d2(q2 - p2);
+ const Real3 r(p1 - p2);
+ Real a(length_sq(d1));
+ Real e(length_sq(d2));
+ Real f(dot_product(d2, r));
+
+ if (a <= epsilon && e <= epsilon)
+ {
+ c1 = p1;
+ c2 = p2;
+ return length_sq(c1 - c2);
+ }
+
+ if (a <= epsilon)
+ {
+ s = 0.0;
+ t = f / e;
+ t = clamp(t, 0.0, 1.0);
+ }
+ else
+ {
+ Real c = dot_product(d1, r);
+ if (e <= epsilon)
+ {
+ t = 0.0;
+ s = clamp(-c / a, 0.0, 1.0);
+ }
+ else
+ {
+ Real b = dot_product(d1, d2);
+ Real denom = a * e - b * b;
+ if (denom != 0.0)
+ {
+ s = clamp((b * f - c * e)/ denom, 0.0, 1.0);
+ }
+ else
+ {
+ s = 0.0;
+ }
+
+ t = (b * s + f) / e;
+ if (t < 0.0)
+ {
+ t = 0.0;
+ s = clamp(-c / a, 0.0, 1.0);
+ }
+ else if (t > 1.0)
+ {
+ t = 1.0;
+ s = clamp((b - c) / a, 0.0, 1.0);
+ }
+ }
+ }
+
+ c1 = p1 + d1 * s;
+ c2 = p2 + d2 * t;
+ return length_sq(c1 - c2);
+}
+
+bool test_AABB_AABB(
+ const Real3& l1, const Real3& u1,
+ const Real3& l2, const Real3& u2)
+{
+ if (u1[0] < l2[0] || l1[0] > u2[0])
+ {
+ return false;
+ }
+ else if (u1[1] < l2[1] || l1[1] > u2[1])
+ {
+ return false;
+ }
+ else if (u1[2] < l2[2] || l1[2] > u2[2])
+ {
+ return false;
+ }
+ return true;
+}
+
+bool test_segment_AABB(
+ const Real3& p0, const Real3& p1, const Real3& lower, const Real3& upper)
+{
+ const Real3 c((upper + lower) * 0.5);
+ const Real3 e(upper - c);
+ Real3 m(multiply(p1 - p0, 0.5));
+ const Real3 d(p1 - m);
+ m = m - c;
+
+ Real adx(abs(d[0]));
+ if (abs(m[0]) > e[0] + adx)
+ {
+ return false;
+ }
+ Real ady(abs(d[1]));
+ if (abs(m[1]) > e[1] + ady)
+ {
+ return false;
+ }
+ Real adz(abs(d[2]));
+ if (abs(m[2]) > e[2] + adz)
+ {
+ return false;
+ }
+
+ adx += epsilon;
+ ady += epsilon;
+ adz += epsilon;
+ if (abs(m[1] * d[2] - m[2] * d[1]) > e[1] * adz + e[2] * ady)
+ {
+ return false;
+ }
+ if (abs(m[2] * d[0] - m[0] * d[2]) > e[0] * adz + e[2] * adx)
+ {
+ return false;
+ }
+ if (abs(m[0] * d[1] - m[1] * d[0]) > e[0] * ady + e[1] * adx)
+ {
+ return false;
+ }
+ return true;
+}
+
+bool test_AABB_plane(const AABB& b, const PlanarSurface& p)
+{
+ const Real3 c(b.center());
+ const Real3 e(b.radius());
+
+ const Real3& n(p.normal());
+ const Real d(dot_product(p.origin(), n));
+
+ const Real r(e[0] * abs(n[0]) + e[1] * abs(n[1]) + e[2] * abs(n[2]));
+ const Real s(dot_product(n, c) - d);
+ return (abs(s) <= r);
+}
+
+bool test_sphere_AABB(const Sphere& s, const AABB& b)
+{
+ const Real3& center(s.center());
+ const Real& r(s.radius());
+
+ const Real Lsq(distance_sq_point_AABB(center, b));
+ return (Lsq <= r * r);
+}
+
+bool test_shell_AABB(const SphericalSurface& s, const AABB& b)
+{
+ const Real r(s.radius());
+ const Real rsq(r * r);
+ const Real3& center(s.center());
+
+ if (distance_sq_point_AABB(center, b) > rsq)
+ {
+ return false;
+ }
+ else if (farthest_distance_sq_point_AABB(center, b) < rsq)
+ {
+ return false;
+ }
+ return true;
+}
+
+/**
+ * intersect_ray_AABB
+ * See RTCD p.180;
+ */
+bool intersect_ray_AABB(
+ const Real3& p, const Real3& d, const Real3& lower, const Real3& upper,
+ Real& tmin, Real3& q)
+{
+ tmin = 0.0;
+ Real tmax(inf);
+ const unsigned int ndim(3);
+ for (unsigned int i(0); i < ndim; ++i)
+ {
+ if (abs(d[i]) < epsilon)
+ {
+ if (p[i] < lower[i] || p[i] > upper[i])
+ {
+ return false;
+ }
+ }
+ else
+ {
+ Real ood = 1.0 / d[i];
+ Real t1 = (lower[i] - p[i]) * ood;
+ Real t2 = (upper[i] - p[i]) * ood;
+ if (t1 > t2)
+ {
+ const Real tmp(t1);
+ t1 = t2;
+ t2 = tmp;
+ }
+ tmin = std::max(tmin, t1);
+ tmax = std::min(tmax, t2);
+ if (tmin > tmax)
+ {
+ return false;
+ }
+ }
+ }
+
+ q = p + d * tmin;
+ return true;
+}
+
+bool intersect_segment_capsule(
+ const Real3& p1, const Real3& q1,
+ const Real3& p2, const Real3& q2,
+ const Real& radius, Real& s)
+{
+ Real t;
+ Real3 c1, c2;
+ const Real Lsq(closest_point_segment_segment(p1, q1, p2, q2, s, t, c1, c2));
+ return Lsq <= radius * radius;
+}
+
+bool intersect_moving_sphere_AABB(
+ const Sphere& s, const Real3& d, const AABB& b, Real& t)
+{
+ const Real3 p0(s.center());
+ const Real3 p1(p0 + d);
+ const Real& radius(s.radius());
+ const Real3& lower(b.lower());
+ const Real3& upper(b.upper());
+
+ const AABB e(
+ Real3(lower[0] - radius, lower[1] - radius, lower[2] - radius),
+ Real3(upper[0] + radius, upper[1] + radius, upper[2] + radius));
+
+ Real3 p;
+ if (!intersect_ray_AABB(p0, d, e, t, p) || t > 1.0)
+ {
+ return false;
+ }
+
+ int u(0), v(0);
+ if (p[0] < lower[0]) u |= 1;
+ if (p[0] > upper[0]) v |= 1;
+ if (p[1] < lower[1]) u |= 2;
+ if (p[1] > upper[1]) v |= 2;
+ if (p[2] < lower[2]) u |= 4;
+ if (p[2] > upper[2]) v |= 4;
+ const int m(u + v);
+
+ if (m == 7)
+ {
+ Real tmin(inf);
+ if (intersect_segment_capsule(
+ p0, p1, b.corner(v), b.corner(v^1), radius, t))
+ {
+ tmin = std::min(t, tmin);
+ }
+ if (intersect_segment_capsule(
+ p0, p1, b.corner(v), b.corner(v^2), radius, t))
+ {
+ tmin = std::min(t, tmin);
+ }
+ if (intersect_segment_capsule(
+ p0, p1, b.corner(v), b.corner(v^4), radius, t))
+ {
+ tmin = std::min(t, tmin);
+ }
+
+ if (tmin == inf)
+ {
+ return false;
+ }
+ t = tmin;
+ return true;
+ }
+
+ if ((m & (m - 1)) == 0)
+ {
+ return true;
+ }
+
+ return intersect_segment_capsule(
+ p0, p1, b.corner(u^7), b.corner(v), radius, t);
+}
+
+} // collision
+
+} // ecell4
diff --git a/ecell4/core/collision.hpp b/ecell4/core/collision.hpp
new file mode 100644
index 0000000..03dea21
--- /dev/null
+++ b/ecell4/core/collision.hpp
@@ -0,0 +1,105 @@
+#ifndef __ECELL4_COLLISION_HPP
+#define __ECELL4_COLLISION_HPP
+
+#include "types.hpp"
+#include "Real3.hpp"
+
+#include "AABB.hpp"
+#include "Cylinder.hpp"
+#include "PlanarSurface.hpp"
+#include "Sphere.hpp"
+#include "Rod.hpp"
+
+
+namespace ecell4
+{
+
+namespace collision
+{
+
+inline Real clamp(const Real n, const Real min, const Real max)
+{
+ if (n < min)
+ {
+ return min;
+ }
+ else if (n > max)
+ {
+ return max;
+ }
+ return n;
+}
+
+Real distance_sq_point_AABB(const Real3& pos, const AABB& b);
+Real farthest_distance_sq_point_AABB(const Real3& pos, const AABB& b);
+Real distance_point_cylinder(const Real3& pos, const Cylinder& c);
+Real distance_point_capsule(const Real3& pos, const Rod& r);
+
+inline Real distance_sq_point_cylinder(const Real3& pos, const Cylinder& c)
+{
+ const Real L(distance_point_cylinder(pos, c));
+ return L * L;
+}
+
+Real closest_point_segment_segment(
+ const Real3& p1, const Real3& q1,
+ const Real3& p2, const Real3& q2,
+ Real& s, Real& t, Real3& c1, Real3& c2);
+
+bool test_AABB_AABB(
+ const Real3& l1, const Real3& u1,
+ const Real3& l2, const Real3& u2);
+
+inline bool test_AABB_AABB(const AABB& b1, const AABB& b2)
+{
+ return test_AABB_AABB(b1.lower(), b1.upper(), b2.lower(), b2.upper());
+}
+
+bool test_segment_AABB(
+ const Real3& p0, const Real3& p1, const Real3& lower, const Real3& upper);
+
+inline bool test_segment_AABB(
+ const Real3& p0, const Real3& p1, const AABB& b)
+{
+ return test_segment_AABB(p0, p1, b.lower(), b.upper());
+}
+
+bool test_AABB_plane(const AABB& b, const PlanarSurface& p);
+bool test_shell_AABB(const SphericalSurface& s, const AABB& b);
+
+inline bool test_shell_AABB(const SphericalSurface& s, const Real3& l, const Real3& u)
+{
+ return test_shell_AABB(s, AABB(l, u));
+}
+
+bool test_sphere_AABB(const Sphere& s, const AABB& b);
+
+inline bool test_sphere_AABB(const Sphere& s, const Real3& l, const Real3& u)
+{
+ return test_sphere_AABB(s, AABB(l, u));
+}
+
+bool intersect_ray_AABB(
+ const Real3& p, const Real3& d, const Real3& lower, const Real3& upper,
+ Real& tmin, Real3& q);
+
+inline bool intersect_ray_AABB(
+ const Real3& p, const Real3& d, const AABB& b,
+ Real& tmin, Real3& q)
+{
+ return intersect_ray_AABB(p, d, b.lower(), b.upper(), tmin, q);
+}
+
+bool intersect_segment_capsule(
+ const Real3& p1, const Real3& q1,
+ const Real3& p2, const Real3& q2,
+ const Real& radius, Real& s);
+
+bool intersect_moving_sphere_AABB(
+ const Sphere& s, const Real3& d, const AABB& b, Real& t);
+
+} // collision
+
+} // ecell4
+
+#endif /* __ECELL4_COLLISION_HPP */
diff --git a/ecell4/core/comparators.hpp b/ecell4/core/comparators.hpp
new file mode 100644
index 0000000..13d5695
--- /dev/null
+++ b/ecell4/core/comparators.hpp
@@ -0,0 +1,95 @@
+#ifndef __ECELL4_COMPARATORS_HPP
+#define __ECELL4_COMPARATORS_HPP
+
+namespace ecell4
+{
+
+namespace utils
+{
+
+template<typename Tfirst_, typename Tsecond_>
+struct pair_first_element_unary_predicator
+{
+ typedef std::pair<Tfirst_, Tsecond_> element_type;
+
+ pair_first_element_unary_predicator(const Tfirst_& target)
+ : target_(target)
+ {
+ ; // do nothing
+ }
+
+ bool operator()(const element_type& v)
+ {
+ return v.first == target_;
+ }
+
+protected:
+
+ Tfirst_ target_;
+};
+
+template<typename Tfirst_, typename Tsecond_>
+struct pair_second_element_unary_predicator
+{
+ typedef std::pair<Tfirst_, Tsecond_> element_type;
+
+ pair_second_element_unary_predicator(const Tsecond_& target)
+ : target_(target)
+ {
+ ; // do nothing
+ }
+
+ bool operator()(const element_type& v)
+ {
+ return v.second == target_;
+ }
+
+protected:
+
+ Tsecond_ target_;
+};
+
+template<typename Tfirst_, typename Tsecond_>
+struct pair_first_element_binary_predicator
+ : public std::binary_function<
+ std::pair<Tfirst_, Tsecond_>, std::pair<Tfirst_, Tsecond_>, bool>
+{
+ typedef std::pair<Tfirst_, Tsecond_> element_type;
+
+ bool operator()(const element_type& v1, const element_type& v2)
+ {
+ return v1.first == v2.first;
+ }
+};
+
+template<typename Tfirst_, typename Tsecond_>
+struct pair_first_element_comparator
+ : public std::binary_function<
+ std::pair<Tfirst_, Tsecond_>, std::pair<Tfirst_, Tsecond_>, bool>
+{
+ typedef std::pair<Tfirst_, Tsecond_> element_type;
+
+ inline bool operator()(const element_type& v1, const element_type& v2)
+ {
+ return v1.first < v2.first;
+ }
+};
+
+template<typename Tfirst_, typename Tsecond_>
+struct pair_second_element_comparator
+ : public std::binary_function<
+ std::pair<Tfirst_, Tsecond_>, std::pair<Tfirst_, Tsecond_>, bool>
+{
+ typedef std::pair<Tfirst_, Tsecond_> element_type;
+
+ inline bool operator()(const element_type& v1, const element_type& v2)
+ {
+ return v1.second < v2.second;
+ }
+};
+
+} // utils
+
+} // ecell4
+
+#endif /* __ECELL4_COMPARATORS_HPP */
diff --git a/ecell4/core/config.h.in b/ecell4/core/config.h.in
new file mode 100644
index 0000000..4877f39
--- /dev/null
+++ b/ecell4/core/config.h.in
@@ -0,0 +1,31 @@
+/* WARNING! All changes made to this file will be lost! */
+#ifndef __ECELL4_CONFIG_H
+#define __ECELL4_CONFIG_H
+
+#cmakedefine ECELL4_VERSION "@ECELL4_VERSION@"
+
+#ifdef _MSC_BUILD
+#define WIN32_MSC 1
+#else
+/* #undef WIN32_MSC */
+#endif
+
+#ifdef WIN32_MSC
+/* The following is the default behavior on Windows environment. */
+// #define WITH_HDF5 1
+#define HAVE_BOOST_UNORDERED_MAP_HPP 1
+#define HAVE_BOOST_FUNCTIONAL_HASH_HPP 1
+#else
+#cmakedefine WITH_HDF5 1
+#cmakedefine HAVE_VTK 1
+#cmakedefine HAVE_BOOST_REGEX 1
+
+#cmakedefine HAVE_UNORDERED_MAP 1
+#cmakedefine HAVE_STD_HASH 1
+#cmakedefine HAVE_BOOST_UNORDERED_MAP_HPP 1
+#cmakedefine HAVE_BOOST_FUNCTIONAL_HASH_HPP 1
+#cmakedefine HAVE_TR1_UNORDERED_MAP 1
+#cmakedefine HAVE_TR1_FUNCTIONAL 1
+#endif
+
+#endif /* __ECELL4_CONFIG_H */
diff --git a/ecell4/core/exceptions.hpp b/ecell4/core/exceptions.hpp
new file mode 100644
index 0000000..1bffdf1
--- /dev/null
+++ b/ecell4/core/exceptions.hpp
@@ -0,0 +1,192 @@
+#ifndef __ECELL4_EXCEPTIONS_HPP
+#define __ECELL4_EXCEPTIONS_HPP
+
+#include <exception>
+#include <stdexcept>
+
+#include <string>
+
+namespace ecell4
+{
+
+class Exception
+ : public std::exception
+{
+public:
+
+ Exception()
+ {
+ ;
+ }
+
+ virtual ~Exception() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return "";
+ }
+};
+
+class NotFound
+ : public Exception
+{
+public:
+
+ NotFound(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+ virtual ~NotFound() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+class AlreadyExists
+ : public Exception
+{
+public:
+
+ AlreadyExists(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+ virtual ~AlreadyExists() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+class NotImplemented
+ : public Exception
+{
+public:
+
+ NotImplemented(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+ virtual ~NotImplemented() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+class NotSupported
+ : public Exception
+{
+public:
+
+ NotSupported(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+ virtual ~NotSupported() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+class IllegalState
+ : public Exception
+{
+public:
+
+ IllegalState(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+ virtual ~IllegalState() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+class IllegalArgument
+ : public Exception
+{
+public:
+
+ IllegalArgument(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+
+ virtual ~IllegalArgument() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+}
+
+#endif /* __ECELL4_EXCEPTIONS_HPP */
diff --git a/ecell4/core/extras.cpp b/ecell4/core/extras.cpp
new file mode 100644
index 0000000..44d1cef
--- /dev/null
+++ b/ecell4/core/extras.cpp
@@ -0,0 +1,133 @@
+#include "extras.hpp"
+#include <iostream>
+#include <sstream>
+
+#if defined(HAVE_BOOST_REGEX)
+#include <boost/regex.hpp>
+#elif defined(WIN32_MSC)
+#include <regex>
+#else
+#include <regex.h>
+#endif /* HAVE_BOOST_REGEX */
+
+
+namespace ecell4
+{
+
+namespace extras
+{
+
+#ifdef WITH_HDF5
+void save_version_information(H5::CommonFG* root, const std::string& version)
+{
+ if (version.size() > 32)
+ {
+ throw IllegalArgument("Version info must be shorter than 32 characters.");
+ }
+ using namespace H5;
+ boost::scoped_ptr<DataSet> dataset(
+ new DataSet(root->createDataSet("version", H5::StrType(H5::PredType::C_S1, 32), H5::DataSpace(H5S_SCALAR))));
+ dataset->write(version.c_str(), dataset->getDataType());
+}
+
+std::string load_version_information(const H5::CommonFG& root)
+{
+ using namespace H5;
+ char buf[32];
+ const DataSet dataset(DataSet(root.openDataSet("version")));
+ dataset.read(buf, dataset.getDataType());
+ return std::string(buf);
+}
+#endif
+
+std::string load_version_information(const std::string& filename)
+{
+#ifdef WITH_HDF5
+ using namespace H5;
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+ return load_version_information(*fin);
+#else
+ return "";
+#endif
+}
+
+int mystoi(const std::string& s)
+{
+ std::stringstream ss;
+ ss << s;
+ int retval;
+ ss >> retval;
+ return retval;
+}
+
+VersionInformation parse_version_information(const std::string& version)
+{
+#if defined(HAVE_BOOST_REGEX) || defined(WIN32_MSC)
+#if defined(HAVE_BOOST_REGEX)
+ using namespace boost;
+#else /* WIN32_MSC */
+ using namespace std::tr1;
+#endif /* HAVE_BOOST_REGEX */
+ regex reg("^([^-\\.]+-[^-\\.]+-)([0123456789]+)\\.([0123456789]+)\\.([0123456789]+)$");
+ smatch result;
+ if (!regex_match(version, result, reg))
+ {
+ throw std::invalid_argument(
+ "a wrong version information was given [" + version + "]"); //XXX:
+ }
+
+ const std::string header = result.str(1);
+ const int majorno = mystoi(result.str(2));
+ const int minorno = mystoi(result.str(3));
+ const int patchno = mystoi(result.str(4));
+
+ return VersionInformation(header, majorno, minorno, patchno);
+#else /* regex.h */
+ regex_t reg;
+ int errcode = regcomp(
+ ®, "^([^-\\.]+-[^-\\.]+-)([0123456789]+)\\.([0123456789]+)\\.([0123456789]+)$",
+ REG_EXTENDED);
+ if (errcode != 0)
+ {
+ char errbuf[100];
+ regerror(errcode, ®, errbuf, sizeof(errbuf));
+ regfree(®);
+ std::cout << "regcompile error: " << errbuf << std::endl;
+ throw IllegalState("regcompile error.");
+ }
+
+ regmatch_t match[5];
+ errcode = regexec(®, version.c_str(), 5, match, 0);
+ if (errcode != 0)
+ {
+ char errbuf[100];
+ regerror(errcode, ®, errbuf, sizeof(errbuf));
+ regfree(®);
+ std::cout << "regexec error: " << errbuf << std::endl;
+ throw IllegalState("regexec error.");
+ }
+
+ const std::string header = version.substr(match[1].rm_so, match[1].rm_eo - match[1].rm_so);
+ const int majorno = mystoi(version.substr(match[2].rm_so, match[2].rm_eo - match[2].rm_so));
+ const int minorno = mystoi(version.substr(match[3].rm_so, match[3].rm_eo - match[3].rm_so));
+ const int patchno = mystoi(version.substr(match[4].rm_so, match[4].rm_eo - match[4].rm_so));
+
+ regfree(®);
+ return VersionInformation(header, majorno, minorno, patchno);
+#endif /* HAVE_BOOST_REGEX */
+}
+
+bool check_version_information(const std::string& version, const std::string& required)
+{
+ const VersionInformation vinfo1(parse_version_information(version));
+ const VersionInformation vinfo2(parse_version_information(required));
+ return (vinfo1.header == vinfo2.header
+ && vinfo1.majorno >= vinfo2.majorno
+ && vinfo1.minorno >= vinfo2.minorno
+ && vinfo1.patchno >= vinfo2.patchno);
+}
+
+} // extras
+
+} // ecell4
diff --git a/ecell4/core/extras.hpp b/ecell4/core/extras.hpp
new file mode 100644
index 0000000..27a48b0
--- /dev/null
+++ b/ecell4/core/extras.hpp
@@ -0,0 +1,112 @@
+#ifndef __ECELL4_EXTRAS_HPP
+#define __ECELL4_EXTRAS_HPP
+
+#include <boost/shared_ptr.hpp>
+#include <boost/scoped_ptr.hpp>
+
+#include <ecell4/core/config.h>
+
+#ifdef WITH_HDF5
+#include <hdf5.h>
+#include <H5Cpp.h>
+#endif
+
+#include "types.hpp"
+#include "Real3.hpp"
+#include "Species.hpp"
+#include "Particle.hpp"
+#include "AABB.hpp"
+#include "Model.hpp"
+
+
+namespace ecell4
+{
+
+namespace extras
+{
+
+template<typename Tworld_, typename Trng_>
+void throw_in_particles(
+ Tworld_& world, const Species& sp, const Integer& N,
+ const boost::shared_ptr<Shape> shape,
+ boost::shared_ptr<Trng_>& rng)
+{
+ typedef typename Tworld_::molecule_info_type molecule_info_type;
+ boost::shared_ptr<RandomNumberGenerator>
+ myrng(static_cast<boost::shared_ptr<RandomNumberGenerator> >(rng));
+
+ if (N < 0)
+ {
+ throw std::invalid_argument("the number of particles must be positive.");
+ }
+
+ // const Real3 edge_lengths(world.edge_lengths());
+ const molecule_info_type info(world.get_molecule_info(sp));
+
+ for (int i(0); i < N; ++i)
+ {
+ while (true)
+ {
+ // const Real3 pos(
+ // rng.uniform(0.0, edge_lengths[0]),
+ // rng.uniform(0.0, edge_lengths[1]),
+ // rng.uniform(0.0, edge_lengths[2]));
+ // if (world.list_particles_within_radius(pos, info.radius).size()
+ // == 0)
+ // {
+ // world.new_particle(Particle(sp, pos, info.radius, info.D));
+ // break;
+ // }
+ const Real3 pos(shape->draw_position(myrng));
+ if (world.new_particle(Particle(sp, pos, info.radius, info.D)).second)
+ {
+ break;
+ }
+ }
+ }
+}
+
+template<typename Tworld_, typename Trng_>
+void throw_in_particles(
+ Tworld_& world, const Species& sp, const Integer& N, boost::shared_ptr<Trng_>& rng)
+{
+ boost::shared_ptr<Shape> shape(new AABB(Real3(0, 0, 0), world.edge_lengths()));
+ throw_in_particles(world, sp, N, shape, rng);
+}
+
+template<typename Tfactory_>
+typename Tfactory_::world_type* generate_world_from_model(
+ const Tfactory_& f, const boost::shared_ptr<Model>& m)
+{
+ typename Tfactory_::world_type* w = f.create_world();
+ w->bind_to(m);
+ return w;
+}
+
+struct VersionInformation
+{
+ std::string header;
+ int majorno, minorno, patchno;
+
+ VersionInformation(
+ const std::string& header, const int majorno, const int minorno, const int patchno)
+ : header(header), majorno(majorno), minorno(minorno), patchno(patchno)
+ {
+ ;
+ }
+};
+
+VersionInformation parse_version_information(const std::string& version);
+bool check_version_information(const std::string& version, const std::string& required);
+
+#ifdef WITH_HDF5
+void save_version_information(H5::CommonFG* root, const std::string& version);
+std::string load_version_information(const H5::CommonFG& root);
+#endif
+std::string load_version_information(const std::string& filename);
+
+} // extras
+
+} // ecell4
+
+#endif // __ECELL4_EXTRAS_HPP
diff --git a/ecell4/core/functions.hpp b/ecell4/core/functions.hpp
new file mode 100644
index 0000000..8e26af2
--- /dev/null
+++ b/ecell4/core/functions.hpp
@@ -0,0 +1,116 @@
+#ifndef __ECELL4_FUNCTIONS_HPP
+#define __ECELL4_FUNCTIONS_HPP
+
+#include <cmath>
+#include <gsl/gsl_pow_int.h>
+
+#include <ecell4/core/config.h>
+
+#include "types.hpp"
+
+#include <sys/types.h>
+#include <sys/stat.h>
+
+#ifndef WIN32_MSC
+#include <string.h>
+#include <libgen.h>
+#else
+#include <io.h>
+#include <stdlib.h>
+#endif
+
+#include <iostream>
+#include <string>
+
+
+namespace ecell4
+{
+
+inline int64_t modulo(const int64_t& p1, const int64_t& p2)
+{
+ int64_t r = p1 % p2;
+ if (r != 0 && (r > 0) == (p2 < 0))
+ {
+ r += p2;
+ }
+ return r;
+}
+
+inline double modulo(const double& p1, const double& p2)
+{
+ double r = std::fmod(p1, p2);
+ if (r != 0 && (r > 0) == (p2 < 0))
+ {
+ r += p2;
+ }
+ return r;
+}
+
+inline int64_t abs(const int64_t& x)
+{
+ return (x > 0 ? x : -x);
+}
+
+inline double abs(const double& x)
+{
+ return std::fabs(x);
+}
+
+#ifndef WIN32_MSC
+inline double pow_2(const double x)
+{
+ return gsl_pow_2(x);
+}
+
+inline double pow_3(const double x)
+{
+ return gsl_pow_3(x);
+}
+
+inline double cbrt(const double x)
+{
+ return ::cbrt(x);
+}
+#else
+inline double pow_2(const double x)
+{
+ return x * x;
+}
+
+inline double pow_3(const double x)
+{
+ return x * x * x;
+}
+
+inline double cbrt(const double x)
+{
+ return pow(x, 1.0 / 3.0);
+}
+#endif
+
+/**
+ * Return if the root path of the given filename exists or not.
+ * boost::filesystem::is_directory might be better
+ * though it requires building.
+ */
+inline bool is_directory(const std::string& filename)
+{
+#ifndef WIN32_MSC
+ struct stat buf;
+ const int ret = stat(dirname(strdup(filename.c_str())), &buf);
+ return (ret == 0);
+#else
+ char drive[_MAX_DRIVE + 1], dir[_MAX_DIR + 1], path_dir[_MAX_PATH + 1], full[_MAX_PATH];
+ // struct _stat buf;
+ _fullpath(full, filename.c_str(), _MAX_PATH);
+ _splitpath(full, drive, dir, NULL, NULL);
+ _makepath(path_dir, drive, dir, NULL, NULL);
+ // const int ret = _stat(path_dir, &buf);
+ const int ret = _access(path_dir, 0);
+ return (ret == 0);
+#endif
+}
+
+}
+
+#endif /* __ECELL4_FUNCTIONS_HPP */
diff --git a/ecell4/core/get_mapper_mf.hpp b/ecell4/core/get_mapper_mf.hpp
new file mode 100644
index 0000000..8e3328c
--- /dev/null
+++ b/ecell4/core/get_mapper_mf.hpp
@@ -0,0 +1,60 @@
+#ifndef __ECELL4_UTILS_GET_MAPPER_MF_HPP
+#define __ECELL4_UTILS_GET_MAPPER_MF_HPP
+
+#include <ecell4/core/config.h>
+
+#if defined(HAVE_UNORDERED_MAP)
+#include <unordered_map>
+#elif defined(HAVE_TR1_UNORDERED_MAP)
+#include <tr1/unordered_map>
+#elif defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+#include <boost/unordered_map.hpp>
+#else
+#include <map>
+#endif /* HAVE_UNORDERED_MAP */
+
+#include <vector>
+
+
+namespace ecell4
+{
+
+namespace utils
+{
+
+/**
+ a metafunction for generating a type for an efficient map algorithm.
+ in the current version of C++, the following line is not accepted:
+ template<typename Tkey_, typename Tval_>
+ typdef std::map<Tkey_, Tval_> map_type;
+ see http://www.boost.org/community/generic_programming.html#type_generator
+ */
+template<typename Tkey_, typename Tval_>
+struct get_mapper_mf
+{
+#if defined(HAVE_UNORDERED_MAP)
+ typedef std::unordered_map<Tkey_, Tval_> type;
+#elif defined(HAVE_TR1_UNORDERED_MAP)
+ typedef std::tr1::unordered_map<Tkey_, Tval_> type;
+#elif defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+ typedef boost::unordered_map<Tkey_, Tval_> type;
+#else
+ typedef std::map<Tkey_, Tval_> type;
+#endif
+};
+
+template<typename Tmap_>
+void retrieve_keys(Tmap_ map, std::vector<typename Tmap_::key_type>& keys)
+{
+ for (typename Tmap_::const_iterator itr(map.begin());
+ itr != map.end(); ++itr)
+ {
+ keys.push_back(itr->first);
+ }
+}
+
+} // utils
+
+} // ecell4
+
+#endif /* __ECELL4_UTILS_GET_MAPPER_MF_HPP */
diff --git a/ecell4/core/hash.hpp b/ecell4/core/hash.hpp
new file mode 100644
index 0000000..ee829f1
--- /dev/null
+++ b/ecell4/core/hash.hpp
@@ -0,0 +1,29 @@
+#ifndef __ECELL4_HASH_HPP
+#define __ECELL4_HASH_HPP
+
+#if defined(HAVE_STD_HASH)
+
+#include <functional>
+#define ECELL4_DEFINE_HASH_BEGIN() namespace std {
+#define ECELL4_DEFINE_HASH_END() } // std
+
+#elif defined(HAVE_TR1_FUNCTIONAL)
+
+#include <tr1/functional>
+#define ECELL4_DEFINE_HASH_BEGIN() namespace std { namespace tr1 {
+#define ECELL4_DEFINE_HASH_END() } } // tr1 std
+
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+
+#include <boost/functional/hash.hpp>
+#define ECELL4_DEFINE_HASH_BEGIN() namespace boost {
+#define ECELL4_DEFINE_HASH_END() } // boost
+
+#else
+
+#define ECELL4_DEFINE_HASH_BEGIN()
+#define ECELL4_DEFINE_HASH_END()
+
+#endif
+
+#endif /* __ECELL4_HASH_HPP */
diff --git a/ecell4/core/linear_algebra.hpp b/ecell4/core/linear_algebra.hpp
new file mode 100644
index 0000000..65577dc
--- /dev/null
+++ b/ecell4/core/linear_algebra.hpp
@@ -0,0 +1,48 @@
+#ifndef __ECELL4_LINEAR_ALGEBRA_HPP
+#define __ECELL4_LINEAR_ALGEBRA_HPP
+
+#include <algorithm>
+
+#include "Real3.hpp"
+
+namespace ecell4
+{
+
+/*
+
+#define CREATE_VECTOR_INNER_TPL(__z__, __n__, __d__) \
+ __d__[__n__] = BOOST_PP_CAT(p, __n__);
+
+#define CREATE_VECTOR_TPL(__z__, __n__, __d__) \
+
+template<typename T_> \
+inline T_ create_vector( \
+ BOOST_PP_ENUM_PARAMS(__n__, const typename element_type_of<T_>::type& p), \
+ typename boost::enable_if<is_vector<T_, __n__> >::type* = 0) \
+{ \
+ T_ retval; \
+ BOOST_PP_REPEAT_ ## __z__(__n__, CREATE_VECTOR_INNER_TPL, retval) \
+ return retval; \
+}
+
+BOOST_PP_REPEAT_FROM_TO(2, CREATE_VECTOR_LIMIT_REPEAT, CREATE_VECTOR_TPL, )
+
+#undef CREATE_VECTOR_TPL
+#undef CREATE_VECTOR_INNER_TPL
+
+template<typename T_>
+inline bool is_cartesian_vector(const Real3& vector)
+{
+ return (vector == create_vector<T_>(1, 0, 0) ||
+ vector == create_vector<T_>(0, 1, 0) ||
+ vector == create_vector<T_>(0, 0, 1) ||
+ vector == create_vector<T_>(-1, 0, 0) ||
+ vector == create_vector<T_>(0, -1, 0) ||
+ vector == create_vector<T_>(0, 0, -1));
+}
+
+*/
+
+} // ecell4
+
+#endif /* __ECELL4_LINEAR_ALGEBRA_HPP */
diff --git a/ecell4/core/observers.cpp b/ecell4/core/observers.cpp
new file mode 100644
index 0000000..86a43a0
--- /dev/null
+++ b/ecell4/core/observers.cpp
@@ -0,0 +1,629 @@
+#include "observers.hpp"
+
+
+namespace ecell4
+{
+
+const Real Observer::next_time() const
+{
+ return inf;
+}
+
+void Observer::initialize(const boost::shared_ptr<Space>& space)
+{
+ ;
+}
+
+void Observer::finalize(const boost::shared_ptr<Space>& space)
+{
+ ;
+}
+
+void Observer::reset()
+{
+ num_steps_ = 0;
+}
+
+bool Observer::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ ++num_steps_;
+ return true;
+}
+
+const Integer Observer::num_steps() const
+{
+ return num_steps_;
+}
+
+const Real FixedIntervalObserver::next_time() const
+{
+ return t0_ + dt_ * count_;
+}
+
+const Integer FixedIntervalObserver::count() const
+{
+ return count_;
+}
+
+void FixedIntervalObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+
+ if (dt_ <= 0.0)
+ {
+ throw std::invalid_argument(
+ "A step interval of FixedIntervalObserver must be positive.");
+ }
+
+ if (count_ == 0)
+ {
+ t0_ = space->t();
+ }
+ else
+ {
+ while (next_time() < space->t())
+ {
+ ++count_;
+ }
+ }
+}
+
+bool FixedIntervalObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ ++count_;
+ return base_type::fire(sim, space);
+}
+
+void FixedIntervalObserver::reset()
+{
+ base_type::reset();
+ count_ = 0;
+ t0_ = 0.0; //DUMMY
+}
+
+void NumberLogger::log(const boost::shared_ptr<Space>& space)
+{
+ data_container_type::value_type tmp;
+ tmp.push_back(space->t());
+ for (species_container_type::const_iterator i(targets.begin());
+ i != targets.end(); ++i)
+ {
+ tmp.push_back(space->get_value(*i));
+ // tmp.push_back(space->num_molecules(*i));
+ }
+ data.push_back(tmp);
+}
+
+void NumberLogger::save(const std::string& filename) const
+{
+ if (!is_directory(filename))
+ {
+ throw NotFound("The output path does not exists.");
+ }
+
+ std::ofstream ofs(filename.c_str(), std::ios::out);
+ ofs << std::setprecision(17);
+
+ for (species_container_type::const_iterator i(targets.begin());
+ i != targets.end(); ++i)
+ {
+ ofs << ",\"" << (*i).serial() << "\"";
+ }
+ ofs << std::endl;
+
+ for (data_container_type::const_iterator i(data.begin());
+ i != data.end(); ++i)
+ {
+ std::vector<Real>::const_iterator j((*i).begin());
+ ofs << (*j);
+ ++j;
+
+ for (; j != (*i).end(); ++j)
+ {
+ ofs << "," << (*j);
+ }
+ ofs << std::endl;
+ }
+
+ ofs.close();
+}
+
+void FixedIntervalNumberObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+ logger_.initialize();
+}
+
+bool FixedIntervalNumberObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ logger_.log(space);
+ return base_type::fire(sim, space);
+}
+
+void FixedIntervalNumberObserver::reset()
+{
+ logger_.reset();
+ base_type::reset();
+}
+
+NumberLogger::data_container_type FixedIntervalNumberObserver::data() const
+{
+ return logger_.data;
+}
+
+NumberLogger::species_container_type FixedIntervalNumberObserver::targets() const
+{
+ return logger_.targets;
+}
+
+void NumberObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+ logger_.initialize();
+ logger_.log(space);
+}
+
+void NumberObserver::finalize(const boost::shared_ptr<Space>& space)
+{
+ if (logger_.data.size() == 0 || logger_.data.back()[0] != space->t())
+ {
+ logger_.log(space);
+ }
+ base_type::finalize(space);
+}
+
+bool NumberObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ if (sim->check_reaction())
+ {
+ logger_.log(space);
+ return base_type::fire(sim, space);
+ }
+ return true;
+}
+
+void NumberObserver::reset()
+{
+ logger_.reset();
+ base_type::reset();
+}
+
+NumberLogger::data_container_type NumberObserver::data() const
+{
+ return logger_.data;
+}
+
+NumberLogger::species_container_type NumberObserver::targets() const
+{
+ return logger_.targets;
+}
+
+const Real TimingObserver::next_time() const
+{
+ if (count_ >= static_cast<Integer>(t_.size()))
+ {
+ return inf;
+ }
+ return t_[count_];
+}
+
+void TimingObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ while (next_time() < space->t())
+ {
+ ++count_;
+ }
+}
+
+bool TimingObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ ++num_steps_;
+ ++count_;
+ return true;
+}
+
+void TimingObserver::reset()
+{
+ num_steps_ = 0;
+ count_ = 0;
+}
+
+void TimingNumberObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+ logger_.initialize();
+}
+
+bool TimingNumberObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ logger_.log(space);
+ return base_type::fire(sim, space);
+}
+
+void TimingNumberObserver::reset()
+{
+ logger_.reset();
+ base_type::reset();
+}
+
+NumberLogger::data_container_type TimingNumberObserver::data() const
+{
+ return logger_.data;
+}
+
+NumberLogger::species_container_type TimingNumberObserver::targets() const
+{
+ return logger_.targets;
+}
+
+void FixedIntervalHDF5Observer::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+}
+
+bool FixedIntervalHDF5Observer::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ if (!is_directory(filename()))
+ {
+ throw NotFound("The output path does not exists.");
+ }
+
+ space->save(filename());
+
+ return base_type::fire(sim, space);
+}
+
+const std::string FixedIntervalHDF5Observer::filename(const Integer idx) const
+{
+ boost::format fmt(prefix_);
+
+ if (fmt.expected_args() == 0)
+ {
+ return fmt.str();
+ }
+ else
+ {
+ return (fmt % idx).str();
+ }
+}
+
+void FixedIntervalCSVObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+ logger_.initialize();
+}
+
+bool FixedIntervalCSVObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ log(space);
+ return base_type::fire(sim, space);
+}
+
+void FixedIntervalCSVObserver::log(const boost::shared_ptr<Space>& space)
+{
+ if (!is_directory(filename()))
+ {
+ throw NotFound("The output path does not exists.");
+ }
+
+ std::ofstream ofs(filename().c_str(), std::ios::out);
+ logger_.save(ofs, space);
+ ofs.close();
+}
+
+const std::string FixedIntervalCSVObserver::filename() const
+{
+ boost::format fmt(prefix_);
+
+ if (fmt.expected_args() == 0)
+ {
+ return fmt.str();
+ }
+ else
+ {
+ return (fmt % num_steps()).str();
+ }
+}
+
+void FixedIntervalCSVObserver::reset()
+{
+ logger_.reset();
+ base_type::reset();
+}
+
+void CSVObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+ logger_.initialize();
+ log(space);
+}
+
+bool CSVObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ const bool retval = base_type::fire(sim, space); // Increment num_steps_ first.
+ log(space);
+ return retval;
+}
+
+void CSVObserver::log(const boost::shared_ptr<Space>& space)
+{
+ if (!is_directory(filename()))
+ {
+ throw NotFound("The output path does not exists.");
+ }
+
+ std::ofstream ofs(filename().c_str(), std::ios::out);
+ logger_.save(ofs, space);
+ ofs.close();
+}
+
+const std::string CSVObserver::filename() const
+{
+ boost::format fmt(prefix_);
+
+ if (fmt.expected_args() == 0)
+ {
+ return fmt.str();
+ }
+ else
+ {
+ return (fmt % num_steps()).str();
+ }
+}
+
+void CSVObserver::reset()
+{
+ logger_.reset();
+ base_type::reset();
+}
+
+void TimeoutObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ base_type::initialize(space);
+ duration_ = 0.0;
+ time(&tstart_);
+}
+
+void TimeoutObserver::finalize(const boost::shared_ptr<Space>& space)
+{
+ base_type::finalize(space);
+ acc_ += duration_;
+}
+
+bool TimeoutObserver::fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ time_t tnow;
+ time(&tnow);
+ duration_ = difftime(tnow, tstart_);
+ if (duration_ >= interval_)
+ {
+ return false;
+ }
+ return true;
+}
+
+void TimeoutObserver::reset()
+{
+ base_type::reset();
+ duration_ = 0.0;
+ acc_ = 0.0;
+ time(&tstart_);
+}
+
+const Real FixedIntervalTrackingObserver::next_time() const
+{
+ return std::min(event_.next_time(), subevent_.next_time());
+}
+
+const Integer FixedIntervalTrackingObserver::num_steps() const
+{
+ return event_.num_steps + subevent_.num_steps;
+}
+
+const Integer FixedIntervalTrackingObserver::count() const
+{
+ return event_.count;
+}
+
+void FixedIntervalTrackingObserver::initialize(const boost::shared_ptr<Space>& space)
+{
+ event_.initialize(space->t());
+ subevent_.initialize(space->t());
+
+ if (pids_.size() == 0)
+ {
+ typedef std::vector<std::pair<ParticleID, Particle> > particle_id_pairs;
+ for (std::vector<Species>::const_iterator i(species_.begin());
+ i != species_.end(); ++i)
+ {
+ const Species& sp(*i);
+ particle_id_pairs const particles(space->list_particles_exact(sp));
+ pids_.reserve(pids_.size() + particles.size());
+ for (particle_id_pairs::const_iterator j(particles.begin());
+ j != particles.end(); ++j)
+ {
+ pids_.push_back((*j).first);
+ }
+ }
+
+ prev_positions_.clear();
+ prev_positions_.resize(pids_.size(), Real3(0, 0, 0));
+ trajectories_.clear();
+ trajectories_.resize(pids_.size(), std::vector<Real3>());
+ strides_.clear();
+ strides_.resize(pids_.size(), Real3(0, 0, 0));
+ t_.clear();
+ }
+}
+
+bool FixedIntervalTrackingObserver::fire(
+ const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ if (subevent_.next_time() <= event_.next_time())
+ {
+ fire_subevent(sim, space);
+ }
+ else
+ {
+ fire_event(sim, space);
+ }
+ return true;
+}
+
+void FixedIntervalTrackingObserver::fire_subevent(
+ const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ typedef std::vector<std::pair<ParticleID, Particle> > particle_id_pairs;
+
+ const Real3& edge_lengths(space->edge_lengths());
+
+ std::vector<Real3>::iterator j(prev_positions_.begin());
+ std::vector<Real3>::iterator k(strides_.begin());
+ for (std::vector<ParticleID>::iterator i(pids_.begin());
+ i != pids_.end(); ++i, ++j, ++k)
+ {
+ if ((*i) == ParticleID() || space->has_particle(*i))
+ {
+ continue;
+ }
+
+ const Real3 pos((*j) - (*k));
+ Real Lmin(threshold_);
+ ParticleID newpid;
+
+ for (std::vector<Species>::const_iterator l(species_.begin());
+ l != species_.end(); ++l)
+ {
+ const Species& sp(*l);
+ particle_id_pairs const particles(space->list_particles_exact(sp));
+ for (particle_id_pairs::const_iterator m(particles.begin());
+ m != particles.end(); ++m)
+ {
+ if (std::find(pids_.begin(), pids_.end(), (*m).first) == pids_.end())
+ {
+ const Real L(distance(pos, (*m).second.position(), edge_lengths));
+ if (L < Lmin)
+ {
+ Lmin = L;
+ newpid = (*m).first;
+ }
+ }
+ }
+ }
+
+ (*i) = newpid;
+ }
+
+ if (resolve_boundary_)
+ {
+ const Real3 edge_lengths(space->actual_lengths());
+ std::vector<Real3>::iterator j(prev_positions_.begin());
+ std::vector<Real3>::iterator k(strides_.begin());
+ for (std::vector<ParticleID>::const_iterator i(pids_.begin());
+ i != pids_.end(); ++i, ++j, ++k)
+ {
+ if ((*i) != ParticleID() && space->has_particle(*i))
+ {
+ Real3& stride(*k);
+ Real3 pos(stride + space->get_particle(*i).second.position());
+ if (subevent_.num_steps > 0)
+ {
+ const Real3& prev(*j);
+ for (unsigned int dim(0); dim != 3; ++dim)
+ {
+ const Real L(edge_lengths[dim]);
+ if (pos[dim] - prev[dim] >= L * 0.5)
+ {
+ stride[dim] -= L;
+ pos[dim] -= L;
+ }
+ else if (pos[dim] - prev[dim] <= L * -0.5)
+ {
+ stride[dim] += L;
+ pos[dim] += L;
+ }
+ }
+ }
+ (*j) = pos;
+ }
+ }
+ }
+
+ subevent_.fire();
+}
+
+void FixedIntervalTrackingObserver::fire_event(
+ const Simulator* sim, const boost::shared_ptr<Space>& space)
+{
+ t_.push_back(space->t());
+
+ const Real3 edge_lengths(space->actual_lengths());
+ std::vector<Real3>::const_iterator j(prev_positions_.begin());
+ std::vector<Real3>::const_iterator k(strides_.begin());
+ std::vector<std::vector<Real3> >::iterator l(trajectories_.begin());
+ for (std::vector<ParticleID>::const_iterator i(pids_.begin());
+ i != pids_.end(); ++i)
+ {
+ if (space->has_particle(*i))
+ {
+ const Real3& stride(*k);
+ Real3 pos(stride + space->get_particle(*i).second.position());
+
+ if (resolve_boundary_ && subevent_.num_steps > 0)
+ {
+ const Real3& prev(*j);
+
+ for (unsigned int dim(0); dim != 3; ++dim)
+ {
+ const Real L(edge_lengths[dim]);
+ if (pos[dim] - prev[dim] >= L * 0.5)
+ {
+ pos[dim] -= L;
+ }
+ else if (pos[dim] - prev[dim] <= L * -0.5)
+ {
+ pos[dim] += L;
+ }
+ }
+ }
+
+ (*l).push_back(pos);
+ }
+ ++j;
+ ++k;
+ ++l;
+ }
+
+ event_.fire();
+}
+
+void FixedIntervalTrackingObserver::reset()
+{
+ event_.reset();
+ subevent_.reset();
+
+ prev_positions_.clear();
+ prev_positions_.resize(pids_.size(), Real3(0, 0, 0));
+ trajectories_.clear();
+ trajectories_.resize(pids_.size(), std::vector<Real3>());
+ strides_.clear();
+ strides_.resize(pids_.size(), Real3(0, 0, 0));
+ t_.clear();
+}
+
+const std::vector<std::vector<Real3> >& FixedIntervalTrackingObserver::data() const
+{
+ return trajectories_;
+}
+
+const Integer FixedIntervalTrackingObserver::num_tracers() const
+{
+ return pids_.size();
+}
+
+const std::vector<Real>& FixedIntervalTrackingObserver::t() const
+{
+ return t_;
+}
+
+} // ecell4
diff --git a/ecell4/core/observers.hpp b/ecell4/core/observers.hpp
new file mode 100644
index 0000000..a70d860
--- /dev/null
+++ b/ecell4/core/observers.hpp
@@ -0,0 +1,1096 @@
+#ifndef __ECELL4_OBSERVER_HPP
+#define __ECELL4_OBSERVER_HPP
+
+#include "types.hpp"
+#include "functions.hpp"
+#include "Space.hpp"
+#include "Simulator.hpp"
+
+#include <fstream>
+#include <boost/format.hpp>
+#include <time.h>
+
+
+namespace ecell4
+{
+
+class Observer
+{
+public:
+
+ Observer(const bool e)
+ : every_(e), num_steps_(0)
+ {
+ ;
+ }
+
+ virtual ~Observer()
+ {
+ ; // do nothing
+ }
+
+ virtual const Real next_time() const;
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual void finalize(const boost::shared_ptr<Space>& space);
+ virtual void reset();
+
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ // virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space) = 0;
+
+ const Integer num_steps() const;
+
+ bool every()
+ {
+ return every_;
+ }
+
+private:
+
+ const bool every_;
+
+protected:
+
+ Integer num_steps_;
+};
+
+class FixedIntervalObserver
+ : public Observer
+{
+public:
+
+ typedef Observer base_type;
+
+public:
+
+ FixedIntervalObserver(const Real& dt)
+ : base_type(false), t0_(0.0), dt_(dt), count_(0)
+ {
+ ;
+ }
+
+ virtual ~FixedIntervalObserver()
+ {
+ ;
+ }
+
+ const Real next_time() const;
+ const Integer count() const;
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ virtual void reset();
+
+protected:
+
+ Real t0_, dt_;
+ Integer count_;
+};
+
+struct NumberLogger
+{
+ typedef std::vector<std::vector<Real> > data_container_type;
+ typedef std::vector<Species> species_container_type;
+
+ NumberLogger(const std::vector<std::string>& species)
+ {
+ targets.reserve(species.size());
+ for (std::vector<std::string>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ targets.push_back(Species(*i));
+ }
+ }
+
+ ~NumberLogger()
+ {
+ ;
+ }
+
+ void initialize()
+ {
+ ;
+ }
+
+ void reset()
+ {
+ data.clear();
+ }
+
+ void log(const boost::shared_ptr<Space>& space);
+ void save(const std::string& filename) const;
+
+ data_container_type data;
+ species_container_type targets;
+};
+
+class FixedIntervalNumberObserver
+ : public FixedIntervalObserver
+{
+public:
+
+ typedef FixedIntervalObserver base_type;
+
+public:
+
+ FixedIntervalNumberObserver(const Real& dt, const std::vector<std::string>& species)
+ : base_type(dt), logger_(species)
+ {
+ ;
+ }
+
+ virtual ~FixedIntervalNumberObserver()
+ {
+ ;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ virtual void reset();
+ NumberLogger::data_container_type data() const;
+ NumberLogger::species_container_type targets() const;
+
+ void save(const std::string& filename) const
+ {
+ logger_.save(filename);
+ }
+
+protected:
+
+ NumberLogger logger_;
+};
+
+class NumberObserver
+ : public Observer
+{
+public:
+
+ typedef Observer base_type;
+
+public:
+
+ NumberObserver(const std::vector<std::string>& species)
+ : base_type(true), logger_(species)
+ {
+ ;
+ }
+
+ virtual ~NumberObserver()
+ {
+ ;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual void finalize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ virtual void reset();
+ NumberLogger::data_container_type data() const;
+ NumberLogger::species_container_type targets() const;
+
+ void save(const std::string& filename) const
+ {
+ logger_.save(filename);
+ }
+
+protected:
+
+ NumberLogger logger_;
+};
+
+class TimingObserver
+ : public Observer
+{
+public:
+
+ typedef Observer base_type;
+
+public:
+
+ TimingObserver(const std::vector<Real>& t)
+ : base_type(false), t_(t), num_steps_(0), count_(0)
+ {
+ ;
+ }
+
+ virtual ~TimingObserver()
+ {
+ ;
+ }
+
+ const Real next_time() const;
+
+ const Integer num_steps() const
+ {
+ return num_steps_;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ virtual void reset();
+
+protected:
+
+ std::vector<Real> t_;
+ Integer num_steps_;
+ Integer count_;
+};
+
+class TimingNumberObserver
+ : public TimingObserver
+{
+public:
+
+ typedef TimingObserver base_type;
+
+public:
+
+ TimingNumberObserver(
+ const std::vector<Real>& t, const std::vector<std::string>& species)
+ : base_type(t), logger_(species)
+ {
+ ;
+ }
+
+ virtual ~TimingNumberObserver()
+ {
+ ;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ virtual void reset();
+ NumberLogger::data_container_type data() const;
+ NumberLogger::species_container_type targets() const;
+
+ void save(const std::string& filename) const
+ {
+ logger_.save(filename);
+ }
+
+protected:
+
+ NumberLogger logger_;
+};
+
+class FixedIntervalHDF5Observer
+ : public FixedIntervalObserver
+{
+public:
+
+ typedef FixedIntervalObserver base_type;
+
+public:
+
+ FixedIntervalHDF5Observer(const Real& dt, const std::string& filename)
+ : base_type(dt), prefix_(filename)
+ {
+ ;
+ }
+
+ virtual ~FixedIntervalHDF5Observer()
+ {
+ ;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+
+ inline const std::string filename() const
+ {
+ return filename(num_steps());
+ }
+
+ const std::string filename(const Integer idx) const;
+
+ const std::string& prefix() const
+ {
+ return prefix_;
+ }
+
+protected:
+
+ std::string prefix_;
+};
+
+struct PositionLogger
+{
+ typedef std::vector<std::pair<ParticleID, Particle> >
+ particle_container_type;
+ typedef utils::get_mapper_mf<Species::serial_type, unsigned int>::type
+ serial_map_type;
+
+ PositionLogger(const std::vector<std::string>& species)
+ : species(species), header("x,y,z,r,sid"), formatter("%2%,%3%,%4%,%5%,%8%"), serials()
+ {
+ ;
+ }
+
+ PositionLogger()
+ : species(), header("x,y,z,r,sid"), formatter("%2%,%3%,%4%,%5%,%8%"), serials()
+ {
+ ;
+ }
+
+ ~PositionLogger()
+ {
+ ;
+ }
+
+ void initialize()
+ {
+ ;
+ }
+
+ void reset()
+ {
+ ;
+ }
+
+ void write_particles(
+ std::ofstream& ofs, const Real t, const particle_container_type& particles,
+ const Species::serial_type label = "")
+ {
+ for(particle_container_type::const_iterator i(particles.begin());
+ i != particles.end(); ++i)
+ {
+ const ParticleID& pid((*i).first);
+ const Real3 pos((*i).second.position());
+ const Real radius((*i).second.radius());
+ const Species::serial_type serial(
+ label == "" ? (*i).second.species_serial() : label);
+
+ unsigned int idx;
+ serial_map_type::iterator j(serials.find(serial));
+ if (j == serials.end())
+ {
+ idx = serials.size();
+ serials.insert(std::make_pair(serial, idx));
+ }
+ else
+ {
+ idx = (*j).second;
+ }
+
+ boost::format fmt(formatter);
+ ofs << (fmt % t % pos[0] % pos[1] % pos[2] % radius
+ % pid.lot() % pid.serial() % idx).str() << std::endl;
+ }
+ }
+
+ void save(std::ofstream& ofs, const boost::shared_ptr<Space>& space)
+ {
+ ofs << std::setprecision(17);
+
+ if (header.size() > 0)
+ {
+ ofs << header << std::endl;
+ }
+
+ if (species.size() == 0)
+ {
+ const particle_container_type particles(space->list_particles());
+ write_particles(ofs, space->t(), particles);
+ }
+ else
+ {
+ for (std::vector<std::string>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Species sp(*i);
+ const particle_container_type particles(space->list_particles(sp));
+ write_particles(ofs, space->t(), particles, *i);
+ }
+ }
+ }
+
+ std::vector<std::string> species;
+ std::string header, formatter;
+ serial_map_type serials;
+};
+
+class FixedIntervalCSVObserver
+ : public FixedIntervalObserver
+{
+public:
+
+ typedef FixedIntervalObserver base_type;
+
+ typedef std::vector<std::pair<ParticleID, Particle> >
+ particle_container_type;
+ typedef utils::get_mapper_mf<Species::serial_type, unsigned int>::type
+ serial_map_type;
+
+public:
+
+ FixedIntervalCSVObserver(
+ const Real& dt, const std::string& filename)
+ : base_type(dt), prefix_(filename), logger_()
+ {
+ ;
+ }
+
+ FixedIntervalCSVObserver(
+ const Real& dt, const std::string& filename,
+ const std::vector<std::string>& species)
+ : base_type(dt), prefix_(filename), logger_(species)
+ {
+ ;
+ }
+
+ virtual ~FixedIntervalCSVObserver()
+ {
+ ;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ void log(const boost::shared_ptr<Space>& space);
+ const std::string filename() const;
+ virtual void reset();
+
+ void set_header(const std::string& header)
+ {
+ logger_.header = header;
+ }
+
+ void set_formatter(const std::string& formatter)
+ {
+ logger_.formatter = formatter;
+ }
+
+protected:
+
+ std::string prefix_;
+ PositionLogger logger_;
+};
+
+class CSVObserver
+ : public Observer
+{
+public:
+
+ typedef Observer base_type;
+
+ typedef std::vector<std::pair<ParticleID, Particle> >
+ particle_container_type;
+ typedef utils::get_mapper_mf<Species::serial_type, unsigned int>::type
+ serial_map_type;
+
+public:
+
+ CSVObserver(
+ const std::string& filename)
+ : base_type(true), prefix_(filename), logger_()
+ {
+ ;
+ }
+
+ CSVObserver(
+ const std::string& filename,
+ const std::vector<std::string>& species)
+ : base_type(true), prefix_(filename), logger_(species)
+ {
+ ;
+ }
+
+ virtual ~CSVObserver()
+ {
+ ;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ void log(const boost::shared_ptr<Space>& space);
+ const std::string filename() const;
+ virtual void reset();
+
+ void set_header(const std::string& header)
+ {
+ logger_.header = header;
+ }
+
+ void set_formatter(const std::string& formatter)
+ {
+ logger_.formatter = formatter;
+ }
+
+protected:
+
+ std::string prefix_;
+ PositionLogger logger_;
+};
+
+struct TimingEvent
+{
+ TimingEvent(const std::vector<Real>& times)
+ : times(times), num_steps(0), count(0)
+ {
+ ;
+ }
+
+ TimingEvent()
+ : times(), num_steps(0), count(0)
+ {
+ ;
+ }
+
+ virtual ~TimingEvent()
+ {
+ ;
+ }
+
+ void set_times(const std::vector<Real>& value)
+ {
+ times = value;
+ }
+
+ const Real next_time() const
+ {
+ if (0 <= count && count < times.size())
+ {
+ return times[count];
+ }
+ return inf;
+ }
+
+ void reset()
+ {
+ num_steps = 0;
+ count = 0;
+ }
+
+ void initialize(const Real t)
+ {
+ while (next_time() < t)
+ {
+ ++count;
+ }
+ }
+
+ void fire()
+ {
+ ++num_steps;
+ ++count;
+ }
+
+public:
+
+ std::vector<Real> times;
+ Integer num_steps;
+ Integer count;
+};
+
+struct FixedIntervalEvent
+{
+ FixedIntervalEvent(const Real& dt = inf)
+ : t0(0.0), dt(dt), num_steps(0), count(0)
+ {
+ ;
+ }
+
+ virtual ~FixedIntervalEvent()
+ {
+ ;
+ }
+
+ void set_dt(const Real& value)
+ {
+ dt = value;
+ }
+
+ const Real next_time() const
+ {
+ return t0 + dt * count;
+ }
+
+ void reset()
+ {
+ num_steps = 0;
+ count = 0;
+ t0 = 0; //DUMMY
+ }
+
+ void initialize(const Real t)
+ {
+ if (dt <= 0.0)
+ {
+ throw std::invalid_argument(
+ "A step interval must be positive.");
+ }
+
+ if (count == 0)
+ {
+ t0 = t;
+ }
+ else
+ {
+ while (next_time() < t)
+ {
+ ++count;
+ }
+ }
+ }
+
+ void fire()
+ {
+ ++num_steps;
+ ++count;
+ }
+
+public:
+
+ Real t0, dt;
+ Integer num_steps;
+ Integer count;
+};
+
+template <typename Tevent_>
+class TrajectoryObserver
+ : public Observer
+{
+public:
+
+ typedef Observer base_type;
+ typedef Tevent_ event_type;
+
+public:
+
+ TrajectoryObserver(
+ const std::vector<ParticleID>& pids,
+ const bool resolve_boundary = default_resolve_boundary(),
+ const Real subdt = default_subdt())
+ : base_type(false), event_(), subevent_(subdt > 0 ? subdt : inf),
+ pids_(pids), resolve_boundary_(resolve_boundary), prev_positions_(),
+ trajectories_(pids.size()), strides_(pids.size()), t_()
+ {
+ ;
+ }
+
+ TrajectoryObserver(
+ const bool resolve_boundary = default_resolve_boundary(),
+ const Real subdt = default_subdt())
+ : base_type(false), event_(), subevent_(subdt > 0 ? subdt : inf),
+ pids_(), resolve_boundary_(resolve_boundary), prev_positions_(),
+ trajectories_(), strides_(), t_()
+ {
+ ;
+ }
+
+ virtual ~TrajectoryObserver()
+ {
+ ;
+ }
+
+ static inline bool default_resolve_boundary()
+ {
+ return true;
+ }
+
+ static inline const Real default_subdt()
+ {
+ return 0;
+ }
+
+ const Real next_time() const
+ {
+ return std::min(event_.next_time(), subevent_.next_time());
+ }
+
+ const Integer num_steps() const
+ {
+ return event_.num_steps + subevent_.num_steps;
+ }
+
+ const Integer count() const
+ {
+ return event_.count;
+ }
+
+ void initialize(const boost::shared_ptr<Space>& space)
+ {
+ event_.initialize(space->t());
+ subevent_.initialize(space->t());
+
+ typedef std::vector<std::pair<ParticleID, Particle> > particle_id_pairs;
+ if (pids_.size() == 0)
+ {
+ particle_id_pairs const particles(space->list_particles());
+ pids_.reserve(particles.size());
+ for (particle_id_pairs::const_iterator i(particles.begin());
+ i != particles.end(); ++i)
+ {
+ if ((*i).second.D() > 0)
+ {
+ pids_.push_back((*i).first);
+ }
+ }
+ }
+
+ prev_positions_.resize(pids_.size());
+ trajectories_.resize(pids_.size());
+ strides_.resize(pids_.size());
+ }
+
+ bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space)
+ {
+ if (subevent_.next_time() <= event_.next_time())
+ {
+ fire_subevent(sim, space);
+ }
+ else
+ {
+ fire_event(sim, space);
+ }
+ return true;
+ }
+
+ void reset()
+ {
+ prev_positions_.clear();
+ prev_positions_.resize(pids_.size(), Real3(0, 0, 0));
+ trajectories_.clear();
+ trajectories_.resize(pids_.size(), std::vector<Real3>());
+ strides_.clear();
+ strides_.resize(pids_.size(), Real3(0, 0, 0));
+ t_.clear();
+ }
+
+ const std::vector<std::vector<Real3> >& data() const
+ {
+ return trajectories_;
+ }
+
+ const Integer num_tracers() const
+ {
+ return pids_.size();
+ }
+
+ const std::vector<Real>& t() const
+ {
+ return t_;
+ }
+
+protected:
+
+ void fire_event(const Simulator* sim, const boost::shared_ptr<Space>& space)
+ {
+ t_.push_back(space->t());
+
+ const Real3 edge_lengths(space->actual_lengths());
+ std::vector<Real3>::const_iterator j(prev_positions_.begin());
+ std::vector<Real3>::const_iterator k(strides_.begin());
+ std::vector<std::vector<Real3> >::iterator l(trajectories_.begin());
+ for (std::vector<ParticleID>::const_iterator i(pids_.begin());
+ i != pids_.end(); ++i)
+ {
+ if (space->has_particle(*i))
+ {
+ const Real3& stride(*k);
+ Real3 pos(stride + space->get_particle(*i).second.position());
+
+ if (resolve_boundary_ && subevent_.num_steps > 0)
+ {
+ const Real3& prev(*j);
+
+ for (unsigned int dim(0); dim != 3; ++dim)
+ {
+ const Real L(edge_lengths[dim]);
+ if (pos[dim] - prev[dim] >= L * 0.5)
+ {
+ pos[dim] -= L;
+ }
+ else if (pos[dim] - prev[dim] <= L * -0.5)
+ {
+ pos[dim] += L;
+ }
+ }
+ }
+
+ (*l).push_back(pos);
+ }
+ ++j;
+ ++k;
+ ++l;
+ }
+
+ event_.fire();
+ }
+
+ void fire_subevent(const Simulator* sim, const boost::shared_ptr<Space>& space)
+ {
+ if (resolve_boundary_)
+ {
+ const Real3 edge_lengths(space->actual_lengths());
+ std::vector<Real3>::iterator j(prev_positions_.begin());
+ std::vector<Real3>::iterator k(strides_.begin());
+ for (std::vector<ParticleID>::const_iterator i(pids_.begin());
+ i != pids_.end(); ++i)
+ {
+ if (space->has_particle(*i))
+ {
+ Real3& stride(*k);
+ Real3 pos(stride + space->get_particle(*i).second.position());
+ if (subevent_.num_steps > 0)
+ {
+ const Real3& prev(*j);
+ for (unsigned int dim(0); dim != 3; ++dim)
+ {
+ const Real L(edge_lengths[dim]);
+ if (pos[dim] - prev[dim] >= L * 0.5)
+ {
+ stride[dim] -= L;
+ pos[dim] -= L;
+ }
+ else if (pos[dim] - prev[dim] <= L * -0.5)
+ {
+ stride[dim] += L;
+ pos[dim] += L;
+ }
+ }
+ }
+ (*j) = pos;
+ }
+ ++j;
+ ++k;
+ }
+ }
+
+ subevent_.fire();
+ }
+
+protected:
+
+ event_type event_;
+ FixedIntervalEvent subevent_;
+
+ std::vector<ParticleID> pids_;
+ bool resolve_boundary_;
+ std::vector<Real3> prev_positions_;
+ std::vector<std::vector<Real3> > trajectories_;
+ std::vector<Real3> strides_;
+ std::vector<Real> t_;
+};
+
+class FixedIntervalTrajectoryObserver
+ : public TrajectoryObserver<FixedIntervalEvent>
+{
+public:
+
+ typedef TrajectoryObserver<FixedIntervalEvent> base_type;
+
+public:
+
+ FixedIntervalTrajectoryObserver(
+ const Real& dt, const std::vector<ParticleID>& pids,
+ const bool resolve_boundary = default_resolve_boundary(),
+ const Real subdt = default_subdt())
+ : base_type(pids, resolve_boundary, (subdt > 0 ? subdt : dt))
+ {
+ event_.set_dt(dt);
+ }
+
+ FixedIntervalTrajectoryObserver(
+ const Real& dt,
+ const bool resolve_boundary = default_resolve_boundary(),
+ const Real subdt = default_subdt())
+ : base_type(resolve_boundary, (subdt > 0 ? subdt : dt))
+ {
+ event_.set_dt(dt);
+ }
+
+ virtual ~FixedIntervalTrajectoryObserver()
+ {
+ ;
+ }
+};
+
+class TimingTrajectoryObserver
+ : public TrajectoryObserver<TimingEvent>
+{
+public:
+
+ typedef TrajectoryObserver<TimingEvent> base_type;
+
+public:
+
+ TimingTrajectoryObserver(
+ const std::vector<Real>& t, const std::vector<ParticleID>& pids,
+ const bool resolve_boundary = default_resolve_boundary(),
+ const Real subdt = default_subdt())
+ : base_type(pids, resolve_boundary, subdt)
+ {
+ event_.set_times(t);
+ }
+
+ TimingTrajectoryObserver(
+ const std::vector<Real>& t,
+ const bool resolve_boundary = default_resolve_boundary(),
+ const Real subdt = default_subdt())
+ : base_type(resolve_boundary, subdt)
+ {
+ event_.set_times(t);
+ }
+
+ virtual ~TimingTrajectoryObserver()
+ {
+ ;
+ }
+};
+
+class TimeoutObserver
+ : public Observer
+{
+public:
+
+ typedef Observer base_type;
+
+public:
+
+ TimeoutObserver(const Real interval)
+ : base_type(true), interval_(interval), duration_(0.0)
+ {
+ ;
+ }
+
+ TimeoutObserver()
+ : base_type(true), interval_(inf), duration_(0.0), acc_(0.0)
+ {
+ ;
+ }
+
+ virtual ~TimeoutObserver()
+ {
+ ;
+ }
+
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual void finalize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ virtual void reset();
+
+ const Real interval() const
+ {
+ return interval_;
+ }
+
+ const Real duration() const
+ {
+ return duration_;
+ }
+
+ const Real accumulation() const
+ {
+ return acc_;
+ }
+
+protected:
+
+ Real interval_;
+ Real duration_;
+ Real acc_;
+ time_t tstart_;
+};
+
+class FixedIntervalTrackingObserver
+ : public Observer
+{
+public:
+
+ typedef Observer base_type;
+
+public:
+
+ FixedIntervalTrackingObserver(
+ const Real& dt, const std::vector<Species>& species,
+ const bool& resolve_boundary = default_resolve_boundary(), const Real subdt = default_subdt(),
+ const Real threshold = default_threshold())
+ : base_type(false), event_(dt), subevent_(subdt > 0 ? subdt : dt),
+ species_(species), resolve_boundary_(resolve_boundary),
+ threshold_(threshold > 0 ? threshold : inf),
+ prev_positions_(), strides_(), pids_(), trajectories_(), t_()
+ {
+ ;
+ }
+
+ virtual ~FixedIntervalTrackingObserver()
+ {
+ ;
+ }
+
+ static inline bool default_resolve_boundary()
+ {
+ return true;
+ }
+
+ static inline const Real default_subdt()
+ {
+ return 0;
+ }
+
+ static inline const Real default_threshold()
+ {
+ return 0;
+ }
+
+ const Real next_time() const;
+ const Integer num_steps() const;
+ const Integer count() const;
+ const Integer num_tracers() const;
+ virtual void initialize(const boost::shared_ptr<Space>& space);
+ virtual bool fire(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ virtual void reset();
+
+ const std::vector<std::vector<Real3> >& data() const;
+ const std::vector<Real>& t() const;
+
+ Real distance_sq(
+ const Real3& pos1, const Real3& pos2, const Real3& edge_lengths) const
+ {
+ Real retval(0);
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ const Real edge_length(edge_lengths[dim]);
+ const Real diff(pos2[dim] - pos1[dim]), half(edge_length * 0.5);
+
+ if (diff > half)
+ {
+ retval += pow_2(diff - edge_length);
+ }
+ else if (diff < -half)
+ {
+ retval += pow_2(diff + edge_length);
+ }
+ else
+ {
+ retval += pow_2(diff);
+ }
+ }
+ return retval;
+ }
+
+ inline Real distance(const Real3& pos1, const Real3& pos2, const Real3& edge_lengths) const
+ {
+ return std::sqrt(distance_sq(pos1, pos2, edge_lengths));
+ }
+
+protected:
+
+ void fire_event(const Simulator* sim, const boost::shared_ptr<Space>& space);
+ void fire_subevent(const Simulator* sim, const boost::shared_ptr<Space>& space);
+
+protected:
+
+ FixedIntervalEvent event_, subevent_;
+
+ std::vector<Species> species_;
+ bool resolve_boundary_;
+ Real threshold_;
+
+ std::vector<ParticleID> pids_;
+ std::vector<Real3> prev_positions_;
+ std::vector<Real3> strides_;
+ std::vector<std::vector<Real3> > trajectories_;
+ std::vector<Real> t_;
+};
+
+} // ecell4
+
+#endif /* __ECELL4_OBSEVER_HPP */
diff --git a/ecell4/core/shape_operators.hpp b/ecell4/core/shape_operators.hpp
new file mode 100644
index 0000000..6607e0b
--- /dev/null
+++ b/ecell4/core/shape_operators.hpp
@@ -0,0 +1,441 @@
+#ifndef __ECELL4_SHAPE_OPERATORS
+#define __ECELL4_SHAPE_OPERATORS
+
+#include "exceptions.hpp"
+#include "Shape.hpp"
+
+namespace ecell4
+{
+
+struct Surface
+ : public Shape
+{
+public:
+
+ Surface()
+ {
+ ;
+ }
+
+ Surface(const boost::shared_ptr<const Shape>& root)
+ : root_(root)
+ {
+ ;
+ }
+
+ Surface(const Surface& other)
+ : root_(other.root_)
+ {
+ ;
+ }
+
+ ~Surface()
+ {
+ ; // do nothing
+ }
+
+ virtual dimension_kind dimension() const
+ {
+ return TWO;
+ }
+
+ virtual Real is_inside(const Real3& coord) const
+ {
+ return root_->is_inside(coord);
+ }
+
+ virtual Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+ {
+ throw NotSupported("draw_position is not supported.");
+ }
+
+ virtual bool test_AABB(const Real3& l, const Real3& u) const
+ {
+ throw NotSupported("test_AABB is not supported.");
+ }
+
+ virtual void bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& upper) const
+ {
+ root_->bounding_box(edge_lengths, lower, upper);
+ }
+
+protected:
+
+ const boost::shared_ptr<const Shape> root_;
+};
+
+struct Union
+ : public Shape
+{
+public:
+
+ Union(const boost::shared_ptr<const Shape>& a,
+ const boost::shared_ptr<const Shape>& b)
+ : a_(a), b_(b)
+ {
+ ;
+ }
+
+ Union(const Union& other)
+ : a_(other.a_), b_(other.b_)
+ {
+ ;
+ }
+
+ ~Union()
+ {
+ ; // do nothing
+ }
+
+ virtual dimension_kind dimension() const
+ {
+ return a_->dimension();
+ }
+
+ virtual Real is_inside(const Real3& coord) const
+ {
+ const Real retval1 = a_->is_inside(coord);
+ const Real retval2 = b_->is_inside(coord);
+ return std::min(retval1, retval2);
+ }
+
+ virtual Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+ {
+ throw NotImplemented("not implemented yet");
+ }
+
+ virtual bool test_AABB(const Real3& l, const Real3& u) const
+ {
+ return (a_->test_AABB(l, u) || b_->test_AABB(l, u));
+ }
+
+ virtual void bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& upper) const
+ {
+ a_->bounding_box(edge_lengths, lower, upper);
+
+ Real3 l, u;
+ b_->bounding_box(edge_lengths, l, u);
+ for (unsigned int dim(0); dim < 3; ++dim)
+ {
+ lower[dim] = std::min(lower[dim], l[dim]);
+ upper[dim] = std::max(upper[dim], u[dim]);
+ }
+ }
+
+ Surface surface() const
+ {
+ if (dimension() == TWO)
+ {
+ throw NotSupported("This union object is two-dimensional");
+ }
+ return Surface(boost::shared_ptr<Shape>(new Union(*this)));
+ }
+
+protected:
+
+ const boost::shared_ptr<const Shape> a_;
+ const boost::shared_ptr<const Shape> b_;
+};
+
+struct Complement
+ : public Shape
+{
+public:
+
+ Complement(const boost::shared_ptr<const Shape>& a,
+ const boost::shared_ptr<const Shape>& b)
+ : a_(a), b_(b)
+ {
+ ;
+ }
+
+ Complement(const Complement& other)
+ : a_(other.a_), b_(other.b_)
+ {
+ ;
+ }
+
+ ~Complement()
+ {
+ ; // do nothing
+ }
+
+ virtual dimension_kind dimension() const
+ {
+ return a_->dimension();
+ }
+
+ virtual Real is_inside(const Real3& coord) const
+ {
+ if (b_->is_inside(coord) > 0)
+ {
+ return a_->is_inside(coord);
+ }
+ else
+ {
+ return inf;
+ }
+ }
+
+ virtual Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+ {
+ throw NotImplemented("not implemented yet");
+ }
+
+ virtual bool test_AABB(const Real3& l, const Real3& u) const
+ {
+ return (a_->test_AABB(l, u) && !b_->test_AABB(l, u));
+ }
+
+ virtual void bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& upper) const
+ {
+ return a_->bounding_box(edge_lengths, lower, upper);
+ }
+
+ Surface surface() const
+ {
+ if (dimension() == TWO)
+ {
+ throw NotSupported("This complement object is two-dimensional");
+ }
+ return Surface(boost::shared_ptr<Shape>(new Complement(*this)));
+ }
+
+protected:
+
+ const boost::shared_ptr<const Shape> a_;
+ const boost::shared_ptr<const Shape> b_;
+};
+
+struct AffineTransformation
+ : public Shape
+{
+public:
+
+ AffineTransformation()
+ : root_(), a0_(1, 0, 0), a1_(0, 1, 0), a2_(0, 0, 1), b_()
+ {
+ ;
+ }
+
+ AffineTransformation(const boost::shared_ptr<const Shape>& root)
+ : root_(root), a0_(1, 0, 0), a1_(0, 1, 0), a2_(0, 0, 1), b_()
+ {
+ ;
+ }
+
+ AffineTransformation(const AffineTransformation& other)
+ : root_(other.root_),
+ a0_(other.a0_), a1_(other.a1_), a2_(other.a2_), b_(other.b_)
+ {
+ ;
+ }
+
+ ~AffineTransformation()
+ {
+ ; // do nothing
+ }
+
+ virtual dimension_kind dimension() const
+ {
+ return root_->dimension();
+ }
+
+ virtual Real is_inside(const Real3& pos) const
+ {
+ Real3 p(pos);
+ invmap(p);
+ return root_->is_inside(p);
+ }
+
+ virtual Real3 draw_position(
+ boost::shared_ptr<RandomNumberGenerator>& rng) const
+ {
+ Real3 pos = root_->draw_position(rng);
+ map(pos);
+ return pos;
+ }
+
+ virtual bool test_AABB(const Real3& l, const Real3& u) const
+ {
+ Real3 lower(l), upper(u);
+ invmap(lower);
+ invmap(upper);
+ return root_->test_AABB(lower, upper);
+ }
+
+ virtual void bounding_box(
+ const Real3& edge_lengths, Real3& lower, Real3& upper) const
+ {
+ root_->bounding_box(edge_lengths, lower, upper);
+ map(lower);
+ map(upper);
+ }
+
+ void translate(const Real3& b)
+ {
+ b_ += b;
+ }
+
+ void rescale(const Real3& a)
+ {
+ if (a[0] == 0 || a[1] == 0 || a[2] == 0)
+ {
+ throw std::invalid_argument(
+ "rescaling factors must be non-zero.");
+ }
+
+ a0_[0] *= a[0];
+ a0_[1] *= a[1];
+ a0_[2] *= a[2];
+ a1_[0] *= a[0];
+ a1_[1] *= a[1];
+ a1_[2] *= a[2];
+ a2_[0] *= a[0];
+ a2_[1] *= a[1];
+ a2_[2] *= a[2];
+ b_[0] *= a[0];
+ b_[1] *= a[1];
+ b_[2] *= a[2];
+ }
+
+ void xroll(const Real& theta)
+ {
+ const double c = cos(theta);
+ const double s = sin(theta);
+
+ double tmp;
+
+ tmp = a1_[0] * c - a2_[0] * s;
+ a2_[0] = a1_[0] * s + a2_[0] * c;
+ a1_[0] = tmp;
+
+ tmp = a1_[1] * c - a2_[1] * s;
+ a2_[1] = a1_[1] * s + a2_[1] * c;
+ a1_[1] = tmp;
+
+ tmp = a1_[2] * c - a2_[2] * s;
+ a2_[2] = a1_[2] * s + a2_[2] * c;
+ a1_[2] = tmp;
+
+ tmp = b_[1] * c - b_[2] * s;
+ b_[2] = b_[1] * s + b_[2] * c;
+ b_[1] = tmp;
+ }
+
+ void yroll(const Real& theta)
+ {
+ const double c = cos(theta);
+ const double s = sin(theta);
+
+ double tmp;
+
+ tmp = a0_[0] * c + a2_[0] * s;
+ a2_[0] = a0_[0] * -s + a2_[0] * c;
+ a0_[0] = tmp;
+
+ tmp = a0_[1] * c + a2_[1] * s;
+ a2_[1] = a0_[1] * -s + a2_[1] * c;
+ a0_[1] = tmp;
+
+ tmp = a0_[2] * c + a2_[2] * s;
+ a2_[2] = a0_[2] * -s + a2_[2] * c;
+ a0_[2] = tmp;
+
+ tmp = b_[0] * c + b_[2] * s;
+ b_[2] = b_[0] * -s + b_[2] * c;
+ b_[0] = tmp;
+ }
+
+ void zroll(const Real& theta)
+ {
+ const double c = cos(theta);
+ const double s = sin(theta);
+
+ double tmp;
+
+ tmp = a0_[0] * c - a1_[0] * s;
+ a1_[0] = a0_[0] * s + a1_[0] * c;
+ a0_[0] = tmp;
+
+ tmp = a0_[1] * c - a1_[1] * s;
+ a1_[1] = a0_[1] * s + a1_[1] * c;
+ a0_[1] = tmp;
+
+ tmp = a0_[2] * c - a1_[2] * s;
+ a1_[2] = a0_[2] * s + a1_[2] * c;
+ a0_[2] = tmp;
+
+ tmp = b_[0] * c - b_[1] * s;
+ b_[1] = b_[0] * s + b_[1] * c;
+ b_[0] = tmp;
+ }
+
+ Surface surface() const
+ {
+ if (dimension() == TWO)
+ {
+ throw NotSupported("This affine object is two-dimensional");
+ }
+ return Surface(
+ boost::shared_ptr<Shape>(new AffineTransformation(*this)));
+ }
+
+protected:
+
+ inline void map(Real3& p) const
+ {
+ p[0] = dot_product(p, a0_) + b_[0];
+ p[1] = dot_product(p, a1_) + b_[1];
+ p[2] = dot_product(p, a2_) + b_[2];
+ }
+
+ inline void invmap(Real3& p) const
+ {
+ double det = 0.0;
+ det += a0_[0] * a1_[1] * a2_[2];
+ det += a1_[0] * a2_[1] * a0_[2];
+ det += a2_[0] * a0_[1] * a1_[2];
+ det -= a2_[0] * a1_[1] * a0_[2];
+ det -= a1_[0] * a0_[1] * a2_[2];
+ det -= a0_[0] * a2_[1] * a1_[2];
+
+ if (det == 0)
+ {
+ throw IllegalState(
+ "The determinant of an Affine matrix is equal to zero.");
+ }
+
+ const Real3 inva0(a1_[1] * a2_[2] - a1_[2] * a2_[1],
+ a0_[2] * a2_[1] - a0_[1] * a2_[2],
+ a0_[1] * a1_[2] - a0_[2] * a1_[1]);
+ const Real3 inva1(a1_[2] * a2_[0] - a1_[0] * a2_[2],
+ a0_[0] * a2_[2] - a0_[2] * a2_[0],
+ a0_[2] * a1_[0] - a0_[0] * a1_[2]);
+ const Real3 inva2(a1_[0] * a2_[1] - a1_[1] * a2_[0],
+ a0_[1] * a2_[0] - a0_[0] * a2_[1],
+ a0_[0] * a1_[1] - a0_[1] * a1_[0]);
+
+ Real3 tmp = p - b_;
+ p[0] = dot_product(tmp, inva0) / det;
+ p[1] = dot_product(tmp, inva1) / det;
+ p[2] = dot_product(tmp, inva2) / det;
+ }
+
+protected:
+
+ const boost::shared_ptr<const Shape> root_;
+
+ Real3 a0_, a1_, a2_;
+ Real3 b_;
+};
+
+}
+
+#endif /* __ECELL4_SHAPE_OPERATORS */
diff --git a/ecell4/core/swap.hpp b/ecell4/core/swap.hpp
new file mode 100644
index 0000000..b8da060
--- /dev/null
+++ b/ecell4/core/swap.hpp
@@ -0,0 +1,23 @@
+#ifndef __ECELL4_UTILS_SWAP_HPP
+#define __ECELL4_UTILS_SWAP_HPP
+
+#include <cstring>
+
+namespace ecell4
+{
+
+template<typename T>
+void blit_swap(T& x, T& y)
+{
+ if (&x == &y)
+ return;
+ struct blob { unsigned char data[sizeof(T)]; };
+ blob b;
+ b = *reinterpret_cast<blob*>(&x);
+ *reinterpret_cast<blob*>(&x) = *reinterpret_cast<blob*>(&y);
+ *reinterpret_cast<blob*>(&y) = b;
+}
+
+} // ecell4
+
+#endif /* __ECELL4_UTILS_SWAP_HPP */
diff --git a/ecell4/core/tests/CMakeLists.txt b/ecell4/core/tests/CMakeLists.txt
new file mode 100644
index 0000000..78cc9d4
--- /dev/null
+++ b/ecell4/core/tests/CMakeLists.txt
@@ -0,0 +1,19 @@
+set(TEST_NAMES
+ Real3_test CompartmentSpace_test Species_test
+ ReactionRule_test NetworkModel_test NetfreeModel_test get_mapper_mf_test
+ EventScheduler_test Shape_test SubvolumeSpace_test extras_test
+ LatticeSpace_test OffLatticeSpace_test ParticleSpace_test)
+
+set(test_library_dependencies)
+find_library(BOOST_UNITTEST_FRAMEWORK_LIBRARY boost_unit_test_framework)
+if (BOOST_UNITTEST_FRAMEWORK_LIBRARY)
+ add_definitions(-DBOOST_TEST_DYN_LINK)
+ add_definitions(-DUNITTEST_FRAMEWORK_LIBRARY_EXIST)
+ set(test_library_dependencies boost_unit_test_framework)
+endif()
+
+foreach(TEST_NAME ${TEST_NAMES})
+ add_executable(${TEST_NAME} ${TEST_NAME}.cpp)
+ target_link_libraries(${TEST_NAME} ecell4-core ${test_library_dependencies} )
+ add_test(NAME ${TEST_NAME} COMMAND ${TEST_NAME})
+endforeach(TEST_NAME)
diff --git a/ecell4/core/tests/CompartmentSpace_test.cpp b/ecell4/core/tests/CompartmentSpace_test.cpp
new file mode 100644
index 0000000..fad1fac
--- /dev/null
+++ b/ecell4/core/tests/CompartmentSpace_test.cpp
@@ -0,0 +1,68 @@
+#define BOOST_TEST_MODULE "CompartmentSpace_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/test_case_template.hpp>
+
+// #include "../types.hpp"
+// #include "../CompartmentSpace.hpp"
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/CompartmentSpace.hpp>
+
+using namespace ecell4;
+
+template<typename Timpl_>
+void CompartmentSpace_test_volume_template()
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ Timpl_ target(edge_lengths);
+ const Real new_volume(2 * target.volume());
+ target.set_volume(new_volume);
+ BOOST_CHECK_EQUAL(target.volume(), new_volume);
+}
+
+BOOST_AUTO_TEST_CASE(CompartmentSpace_test_volume)
+{
+ CompartmentSpace_test_volume_template<CompartmentSpaceVectorImpl>();
+}
+
+template<typename Timpl_>
+void CompartmentSpace_test_species_template()
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ Timpl_ target(edge_lengths);
+
+ Species sp1("A"), sp2("B"), sp3("C");
+ // target.add_species(sp1);
+ // target.add_species(sp2);
+ // BOOST_CHECK(target.has_species(sp1));
+ // BOOST_CHECK(target.has_species(sp2));
+ // BOOST_CHECK(!target.has_species(sp3));
+ // target.add_species(sp3);
+ // BOOST_CHECK(target.has_species(sp3));
+ // BOOST_CHECK(target.num_species() == 3);
+
+ // target.remove_species(sp2);
+ // BOOST_CHECK(!target.has_species(sp2));
+ // BOOST_CHECK_THROW(target.remove_species(sp2), NotFound);
+ // BOOST_CHECK(target.has_species(sp1));
+ // BOOST_CHECK(target.has_species(sp3));
+
+ BOOST_CHECK(target.num_molecules(sp1) == 0);
+ target.add_molecules(sp1, 30);
+ BOOST_CHECK(target.num_molecules(sp1) == 30);
+ target.remove_molecules(sp1, 10);
+ BOOST_CHECK(target.num_molecules(sp1) == 20);
+}
+
+BOOST_AUTO_TEST_CASE(CompartmentSpace_test_species)
+{
+ CompartmentSpace_test_species_template<CompartmentSpaceVectorImpl>();
+}
diff --git a/ecell4/core/tests/EventScheduler_test.cpp b/ecell4/core/tests/EventScheduler_test.cpp
new file mode 100644
index 0000000..d5c234c
--- /dev/null
+++ b/ecell4/core/tests/EventScheduler_test.cpp
@@ -0,0 +1,19 @@
+#define BOOST_TEST_MODULE "EventScheduler_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include <ecell4/core/EventScheduler.hpp>
+
+using namespace ecell4;
+
+BOOST_AUTO_TEST_CASE(EventScheduler_test_constructor)
+{
+ EventScheduler scheduler;
+}
diff --git a/ecell4/core/tests/LatticeSpace_test.cpp b/ecell4/core/tests/LatticeSpace_test.cpp
new file mode 100644
index 0000000..b726c48
--- /dev/null
+++ b/ecell4/core/tests/LatticeSpace_test.cpp
@@ -0,0 +1,617 @@
+#define BOOST_TEST_MODULE "LatticeSpace_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include <ecell4/core/MolecularType.hpp>
+#include <ecell4/core/VacantType.hpp>
+#include <ecell4/core/LatticeSpaceVectorImpl.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+
+using namespace ecell4;
+
+struct Fixture
+{
+ const Real3 edge_lengths;
+ const Real voxel_radius;
+ LatticeSpaceVectorImpl space;
+ SerialIDGenerator<ParticleID> sidgen;
+ const Real D, radius;
+ const Species sp;
+ Fixture() :
+ edge_lengths(2.5e-8, 2.5e-8, 2.5e-8),
+ voxel_radius(2.5e-9),
+ space(edge_lengths, voxel_radius, false),
+ sidgen(), D(1e-12), radius(2.5e-9),
+ sp("A", "2.5e-9", "1e-12")
+ {
+ }
+};
+
+BOOST_FIXTURE_TEST_SUITE(suite, Fixture)
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_constructor)
+{
+ ;
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_num_species)
+{
+ BOOST_CHECK_EQUAL(space.num_species(), 0);
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_has_species)
+{
+ BOOST_CHECK(!space.has_species(sp));
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_update_particle)
+{
+ ParticleID id(sidgen());
+
+ Real3 pos(2e-8, 1.7e-8, 1.5e-8);
+ Real r(1.0);
+ Real d(2.3);
+ // Particle particle(sp, pos, r, d);
+ Voxel v(sp, space.position2coordinate(pos), r, D);
+
+ // BOOST_CHECK(space.update_particle(id, particle));
+ BOOST_CHECK(space.update_voxel(id, v));
+ BOOST_CHECK(space.has_species(sp));
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_num_particles)
+{
+ ParticleID id(sidgen());
+ Real3 pos(2e-8, 1.7e-8, 1.5e-8);
+ Real r(1.0), d(2.3);
+ // Particle particle(sp, pos, r, d);
+ Voxel v(sp, space.position2coordinate(pos), r, D);
+
+ ParticleID a_id(sidgen());
+ Species a(std::string("ANOTHER"));
+ Real3 pos1(1e-8, 2e-8, 1e-9);
+ Real r1(1.1);
+ Real d1(4.3);
+ // Particle another(a, pos1, r1, d1);
+ Voxel another(a, space.position2coordinate(pos1), r1, d1);
+
+ BOOST_CHECK(space.update_voxel(id, v));
+ BOOST_CHECK(space.update_voxel(a_id, another));
+ // BOOST_CHECK(space.update_particle(id, particle));
+ // BOOST_CHECK(space.update_particle(a_id, another));
+ BOOST_CHECK_EQUAL(space.num_particles(sp), 1);
+ BOOST_CHECK_EQUAL(space.num_particles(), 2);
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_list_particles)
+{
+ ParticleID id(sidgen());
+ Real3 pos(2e-8, 1.7e-8, 1.5e-8);
+ Real r(1.0), d(2.3);
+ // Particle particle(sp, pos, r, d);
+ Voxel v(sp, space.position2coordinate(pos), r, D);
+
+ ParticleID a_id(sidgen());
+ Species a(std::string("ANOTHER"));
+ Real3 pos1(1e-8, 2e-8, 1e-9);
+ Real r1(1.1);
+ Real d1(4.3);
+ // Particle another(a, pos1, r1, d1);
+ Voxel another(a, space.position2coordinate(pos1), r1, d1);
+
+ BOOST_CHECK(space.update_voxel(id, v));
+ BOOST_CHECK(space.update_voxel(a_id, another));
+ // BOOST_CHECK(space.update_particle(id, particle));
+ // BOOST_CHECK(space.update_particle(a_id, another));
+
+ typedef std::vector<std::pair<ParticleID, Particle> > vector;
+
+ vector test_list(space.list_particles(sp));
+ vector list(space.list_particles());
+ BOOST_CHECK_EQUAL(list.size(), 2);
+ BOOST_CHECK_EQUAL(test_list.size(), 1);
+}
+
+// BOOST_AUTO_TEST_CASE(LatticeSpace_test_register_species)
+// {
+// BOOST_CHECK(space.register_species(sp));
+// BOOST_CHECK(space.has_species(sp));
+//
+// std::vector<Species> list;
+// list.push_back(sp);
+//
+// BOOST_CHECK(list == space.list_species());
+// }
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_coordinate_global_translation)
+{
+ for (Integer coord(0); coord < space.size(); ++coord)
+ {
+ const Integer3 global(space.coordinate2global(coord));
+ LatticeSpace::coordinate_type created_coord(space.global2coordinate(global));
+ BOOST_CHECK_EQUAL(coord, created_coord);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_coordinate_position_translation)
+{
+ const Real3 origin_pos(space.coordinate2position(0));
+ BOOST_ASSERT(origin_pos[0] < 0);
+ BOOST_ASSERT(origin_pos[1] < 0);
+ BOOST_ASSERT(origin_pos[2] < 0);
+
+ const LatticeSpace::coordinate_type origin(
+ (space.col_size() + 3) * (space.row_size() + 2) + 1);
+ const Real3 origin_p(space.coordinate2position(origin));
+ BOOST_ASSERT(origin_p[0] == 0);
+ BOOST_ASSERT(origin_p[1] == 0);
+ BOOST_ASSERT(origin_p[2] == 0);
+
+ BOOST_ASSERT(space.num_neighbors(origin) == 12);
+ for (Integer i(0); i < 12; ++i)
+ {
+ const Real3 neighbor(
+ space.coordinate2position(space.get_neighbor(origin, i)));
+ BOOST_CHECK(origin_p != neighbor);
+ const LatticeSpace::coordinate_type coord(
+ space.position2coordinate(origin_p * 0.7 + neighbor * 0.3));
+ BOOST_CHECK_EQUAL(origin, coord);
+ }
+
+ Integer size(
+ (space.col_size()+2) * (space.layer_size() + 2) * (space.row_size() + 2));
+ for (LatticeSpace::coordinate_type coord(0); coord < size; ++coord)
+ {
+ const Real3 pos(space.coordinate2position(coord));
+ const Integer3 global(space.position2global(pos));
+ const LatticeSpace::coordinate_type created_coord(
+ space.position2coordinate(pos));
+ BOOST_CHECK_EQUAL(coord, created_coord);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_add_remove_molecule)
+{
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(3,4,5)));
+ ParticleID pid(sidgen());
+ BOOST_CHECK(space.update_voxel(
+ pid, Voxel(sp, coord, radius, D)));
+ BOOST_CHECK_EQUAL(space.num_particles(sp), 1);
+
+ const VoxelPool* mt(space.get_voxel_pool_at(coord));
+ BOOST_CHECK(!mt->is_vacant());
+
+ BOOST_CHECK(space.remove_voxel(coord));
+ const VoxelPool* vacant(space.get_voxel_pool_at(coord));
+ BOOST_CHECK(vacant->is_vacant());
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_move)
+{
+ const Integer3 global0(3,4,5);
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(global0));
+
+ ParticleID pid(sidgen());
+ BOOST_CHECK(space.update_voxel(
+ pid, Voxel(sp, coord, radius, D)));
+
+ VoxelPool* from_mt(space.get_voxel_pool_at(coord));
+ BOOST_CHECK(!from_mt->is_vacant());
+
+ const Integer3 global1(3,5,5);
+ const LatticeSpace::coordinate_type to_coord(
+ space.global2coordinate(global1));
+
+ BOOST_CHECK(space.move(coord, to_coord));
+
+ VoxelPool* mt(space.get_voxel_pool_at(to_coord));
+ BOOST_CHECK(!mt->is_vacant());
+
+ BOOST_CHECK(space.update_voxel(
+ sidgen(), Voxel(sp, coord, radius, D)));
+ BOOST_CHECK(!space.move(coord, to_coord));
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_update_molecule)
+{
+ Species reactant(std::string("Reactant")),
+ product(std::string("Product"));
+
+ const Integer3 global(3,4,5);
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(global));
+
+ ParticleID pid(sidgen());
+ BOOST_CHECK(space.update_voxel(
+ pid, Voxel(reactant, coord, radius, D)));
+ // space.update_voxel(
+ // Voxel(product, coord, radius, D));
+ BOOST_CHECK(space.remove_voxel(coord));
+ BOOST_CHECK(space.update_voxel(
+ pid, Voxel(product, coord, radius, D)));
+
+ const VoxelPool* mt(space.get_voxel_pool_at(coord));
+ BOOST_ASSERT(mt->species() == product);
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_update_voxel)
+{
+ const ParticleID pid(sidgen());
+ for (Integer inner_coord(0); inner_coord < space.inner_size(); ++inner_coord)
+ {
+ const LatticeSpace::coordinate_type
+ coord(space.inner2coordinate(inner_coord));
+ const Real3 pos(space.coordinate2position(coord));
+ const bool succeeded(
+ space.update_voxel(pid, Voxel(sp, coord, radius, D)));
+ BOOST_CHECK(succeeded == (inner_coord == 0));
+ BOOST_CHECK_EQUAL(space.num_particles(), 1);
+ std::pair<ParticleID, Particle> pair(space.list_particles()[0]);
+ BOOST_CHECK_EQUAL(pid, pair.first);
+ BOOST_CHECK_EQUAL(pos, pair.second.position());
+ BOOST_CHECK_EQUAL(radius, pair.second.radius());
+ BOOST_CHECK_EQUAL(D, pair.second.D());
+ //BOOST_CHECK_EQUAL(sp, pair.second.species());
+ //[TODO] Species is not comparable.
+ }
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_lattice_structure)
+{
+ for (Integer inner_coord(0); inner_coord < space.inner_size(); ++inner_coord)
+ {
+ ParticleID pid(sidgen());
+ const LatticeSpace::coordinate_type coord(
+ space.inner2coordinate(inner_coord));
+ BOOST_CHECK(space.update_voxel(
+ pid, Voxel(sp, coord, radius, D)));
+ }
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_neighbor)
+{
+ for (Integer inner_coord(0); inner_coord < space.inner_size(); ++inner_coord)
+ {
+ Real3 center(space.coordinate2position(space.inner2coordinate(inner_coord)));
+ BOOST_ASSERT(space.num_neighbors(space.inner2coordinate(inner_coord)) == 12);
+ for (int i(0); i < 12; ++i)
+ {
+ LatticeSpace::coordinate_type neighbor(
+ space.get_neighbor(space.inner2coordinate(inner_coord), i));
+ if (!space.is_inside(neighbor))
+ continue;
+ Real3 pos(space.coordinate2position(neighbor));
+ Real3 vec((pos-center)/voxel_radius/2);
+ Real r_ratio(length(pos-center)/voxel_radius/2);
+ BOOST_ASSERT(r_ratio < 1.0001);
+ }
+ }
+}
+
+BOOST_AUTO_TEST_SUITE_END()
+
+struct PeriodicFixture
+{
+ const Real3 edge_lengths;
+ const Real voxel_radius;
+ LatticeSpaceVectorImpl space;
+ SerialIDGenerator<ParticleID> sidgen;
+ const Real D, radius;
+ const Species sp;
+ PeriodicFixture() :
+ edge_lengths(2.5e-8, 2.5e-8, 2.5e-8),
+ voxel_radius(2.5e-9),
+ space(edge_lengths, voxel_radius, true),
+ sidgen(), D(1e-12), radius(2.5e-9),
+ sp(std::string("A"), "2.5e-9", "1e-12")
+ {
+ }
+};
+
+BOOST_FIXTURE_TEST_SUITE(periodic_suite, PeriodicFixture)
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_periodic_col)
+{
+ std::cerr << " < periodic_col > ";
+ const int col_size(space.col_size()),
+ row_size(space.row_size()),
+ layer_size(space.layer_size());
+ for (int i(0); i < row_size; ++i)
+ for (int j(0); j < layer_size; ++j)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(0, i, j)));
+ BOOST_CHECK(space.update_voxel(
+ sidgen(), Voxel(sp, coord, radius, D)));
+ }
+
+ // from 0 to col_size-1
+ for (int i(0); i < row_size; ++i)
+ for (int j(0); j < layer_size; ++j)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(0, i, j)));
+ const Integer nrnd((j&1)==1?2:3);
+ std::pair<LatticeSpace::coordinate_type, bool> retval(
+ space.move_to_neighbor(coord, nrnd));
+ BOOST_CHECK(retval.second);
+ BOOST_CHECK_EQUAL(space.coordinate2global(retval.first).col,
+ col_size-1);
+ }
+
+ // from col_size-1 to 0
+ for (int i(0); i < row_size; ++i)
+ for (int j(0); j < layer_size; ++j)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(col_size-1, i, j)));
+ const Integer nrnd((j&1)==1?4:5);
+ std::pair<LatticeSpace::coordinate_type, bool> retval(
+ space.move_to_neighbor(coord, nrnd));
+ BOOST_CHECK(retval.second);
+ BOOST_CHECK_EQUAL(space.coordinate2global(retval.first).col, 0);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_periodic_row)
+{
+ const int col_size(space.col_size()),
+ row_size(space.row_size()),
+ layer_size(space.layer_size());
+ for (int layer(0); layer < layer_size; ++layer)
+ for (int col(0); col < col_size; ++col)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(col, 0, layer)));
+ BOOST_CHECK(space.update_voxel(
+ sidgen(), Voxel(sp, coord, radius, D)));
+ }
+ // from 0 to row_size-1
+ int row(0);
+ for (int layer(0); layer < layer_size; ++layer)
+ for (int col(0); col < col_size; ++col)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(col, row, layer)));
+ const Integer nrnd(0);
+ std::pair<LatticeSpace::coordinate_type, bool> retval(
+ space.move_to_neighbor(coord, nrnd));
+ BOOST_CHECK(retval.second);
+ BOOST_CHECK_EQUAL(space.coordinate2global(retval.first).row,
+ row_size-1);
+ }
+ // from row_size-1 to 0
+ row = row_size - 1;
+ for (int layer(0); layer < layer_size; ++layer)
+ for (int col(0); col < col_size; ++col)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(col, row, layer)));
+ const Integer nrnd(1);
+ std::pair<LatticeSpace::coordinate_type, bool> retval(
+ space.move_to_neighbor(coord, nrnd));
+ BOOST_CHECK(retval.second);
+ BOOST_CHECK_EQUAL(space.coordinate2global(retval.first).row, 0);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_periodic_layer)
+{
+ const int col_size(space.col_size()),
+ row_size(space.row_size()),
+ layer_size(space.layer_size());
+ int layer(0);
+ for (int row(0); row < row_size; ++row)
+ for (int col(0); col < col_size; ++col)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(col, row, layer)));
+ BOOST_CHECK(space.update_voxel(
+ sidgen(), Voxel(sp, coord, radius, D)));
+ }
+ // from 0 to layer_size-1
+ for (int row(0); row < row_size; ++row)
+ for (int col(0); col < col_size; ++col)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(col, row, layer)));
+ const Integer nrnd((col&1)==1?8:9);
+ std::pair<LatticeSpace::coordinate_type, bool> retval(
+ space.move_to_neighbor(coord, nrnd));
+ BOOST_CHECK(retval.second);
+ BOOST_CHECK_EQUAL(space.coordinate2global(retval.first).layer,
+ layer_size-1);
+ }
+ // from layer_size-1 to 0
+ layer = layer_size - 1;
+ for (int row(0); row < row_size; ++row)
+ for (int col(0); col < col_size; ++col)
+ {
+ const LatticeSpace::coordinate_type coord(
+ space.global2coordinate(Integer3(col, row, layer)));
+ const Integer nrnd((col&1)==1?10:11);
+ std::pair<LatticeSpace::coordinate_type, bool> retval(
+ space.move_to_neighbor(coord, nrnd));
+ BOOST_CHECK(retval.second);
+ BOOST_CHECK_EQUAL(space.coordinate2global(retval.first).layer, 0);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_coordinates2)
+{
+ const Integer3 g1(4, 4, 4);
+ const LatticeSpace::coordinate_type pc1(space.global2coordinate(g1));
+ const Integer3 g3(space.coordinate2global(pc1));
+
+ BOOST_CHECK(g1.col == g3.col && g1.row == g3.row && g1.layer == g3.layer);
+
+ const Real3 p1(space.global2position(g1));
+ const Integer3 g4(space.position2global(p1));
+
+ BOOST_CHECK(g1.col == g4.col && g1.row == g4.row && g1.layer == g4.layer);
+ BOOST_CHECK_EQUAL(pc1, space.position2coordinate(p1));
+
+ const Real3 p2(space.coordinate2position(pc1));
+ BOOST_CHECK_EQUAL(pc1, space.position2coordinate(p2));
+}
+
+BOOST_AUTO_TEST_SUITE_END()
+
+struct StructureFixture
+{
+ const Real3 edge_lengths;
+ const Real voxel_radius;
+ LatticeSpaceVectorImpl space;
+ SerialIDGenerator<ParticleID> sidgen;
+ const Real D, radius;
+ const Species structure, sp;
+ StructureFixture() :
+ edge_lengths(2.5e-8, 2.5e-8, 2.5e-8),
+ voxel_radius(2.5e-9),
+ space(edge_lengths, voxel_radius, false),
+ sidgen(), D(1e-12), radius(2.5e-9),
+ structure("Structure", "2.5e-9", "0"),
+ sp("A", "2.5e-9", "1e-12", "Structure")
+ {
+ }
+};
+
+BOOST_FIXTURE_TEST_SUITE(structure_suite, StructureFixture)
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_structure_update)
+{
+ const Real3 pos(2.7e-9, 1.3e-8, 2.0e-8);
+ BOOST_CHECK(space.update_structure(Particle(structure, pos, radius, D)));
+ BOOST_CHECK_EQUAL(space.list_particles().size(), 1);
+ ParticleID pid(sidgen());
+ //XXX: Particle has no information about the location.
+ //XXX: BOOST_CHECK(space.update_particle(pid, Particle(sp, pos, radius, D)));
+ BOOST_CHECK(space.update_voxel(
+ pid, Voxel(sp, space.position2coordinate(pos), radius, D, structure.serial())));
+ BOOST_CHECK_EQUAL(space.list_particles().size(), 1);
+ BOOST_CHECK_EQUAL(space.list_particles(sp).size(), 1);
+ BOOST_CHECK(space.remove_particle(pid));
+ BOOST_CHECK_EQUAL(space.list_particles().size(), 1); // TODO -> 0
+ BOOST_CHECK_EQUAL(space.list_particles(sp).size(), 0);
+
+ Species sp2("B", "2.5e-9", "1e-12");
+ BOOST_CHECK_THROW(
+ space.update_voxel(sidgen(), Voxel(sp2, space.position2coordinate(pos), radius, D)),
+ NotSupported);
+ // BOOST_CHECK_THROW(
+ // space.update_particle(sidgen(), Particle(sp2, pos, radius, D)),
+ // NotSupported);
+}
+
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_structure_move)
+{
+ const Real3 pos1(2.7e-9, 1.3e-8, 2.0e-8);
+ const Real3 pos2(1.2e-8, 1.5e-8, 1.8e-8);
+ BOOST_CHECK(space.update_structure(Particle(structure, pos1, radius, D)));
+ BOOST_CHECK_EQUAL(space.list_particles().size(), 1);
+ BOOST_CHECK(space.update_structure(Particle(structure, pos2, radius, D)));
+ BOOST_CHECK_EQUAL(space.list_particles().size(), 2); // TODO -> 0
+
+ ParticleID pid(sidgen());
+ //XXX: BOOST_CHECK(space.update_particle(pid, Particle(sp, pos1, radius, D)));
+ BOOST_CHECK(space.update_voxel(
+ pid, Voxel(sp, space.position2coordinate(pos1), radius, D, structure.serial())));
+ BOOST_CHECK_EQUAL(space.list_particles(sp).size(), 1);
+ BOOST_CHECK_EQUAL(space.list_particles(structure).size(), 1);
+ BOOST_CHECK_EQUAL(space.list_particles().size(), 2); // TODO -> 1
+ const LatticeSpace::coordinate_type
+ coord1(space.position2coordinate(pos1)),
+ coord2(space.position2coordinate(pos2));
+ BOOST_CHECK(space.move(coord1, coord2));
+ BOOST_CHECK_EQUAL(space.list_particles(sp).size(), 1);
+ BOOST_CHECK_EQUAL(space.list_particles(structure).size(), 1);
+ BOOST_CHECK_EQUAL(space.list_particles().size(), 2); // TODO -> 1
+}
+
+#ifdef WITH_HDF5
+BOOST_AUTO_TEST_CASE(LatticeSpace_test_save_and_load)
+{
+
+ space.make_structure_type(structure, Shape::TWO, "");
+ const Integer l(space.layer_size()/2);
+ for (int c(0); c < space.col_size(); ++c)
+ for (int r(0); r < space.row_size(); ++r)
+ {
+ const Real3 pos(space.global2position(Integer3(c, r, l)));
+ BOOST_ASSERT(space.update_structure(Particle(structure, pos, radius, D)));
+ }
+
+ const LatticeSpace::coordinate_type
+ center(space.global2coordinate(Integer3(space.col_size()/2, space.row_size()/2, l))),
+ point(space.global2coordinate(Integer3(space.col_size()/2, space.row_size()/2, l-2)));
+ BOOST_ASSERT(space.update_voxel(sidgen(), Voxel(sp, center, radius, D, structure.serial())));
+ // #XXX !!!Warning!!! Ideally, not necessary to give structure.serial() explicitly
+ BOOST_ASSERT(space.update_voxel(sidgen(), Voxel(
+ Species("B", "2.5e-9", "1e-12"), point, 2.5e-9, 1e-12)));
+
+ H5::H5File fout("data.h5", H5F_ACC_TRUNC);
+ boost::scoped_ptr<H5::Group>
+ group(new H5::Group(fout.createGroup("LatticeSpace")));
+ space.save_hdf5(group.get());
+ fout.close();
+
+ LatticeSpaceVectorImpl space2(Real3(3e-8, 3e-8, 3e-8), voxel_radius);
+ H5::H5File fin("data.h5", H5F_ACC_RDONLY);
+ const H5::Group groupin(fin.openGroup("LatticeSpace"));
+ space2.load_hdf5(groupin);
+ fin.close();
+
+ BOOST_CHECK_EQUAL(space.edge_lengths(), space2.edge_lengths());
+ BOOST_CHECK_EQUAL(space.voxel_radius(), space2.voxel_radius());
+ BOOST_CHECK_EQUAL(space.is_periodic(), space2.is_periodic());
+ BOOST_CHECK_EQUAL(space.t(), space2.t());
+ BOOST_CHECK_EQUAL(space.num_particles(), space2.num_particles());
+ BOOST_CHECK_EQUAL(space.num_species(), space2.num_species());
+
+ std::vector<Species> species(space.list_species());
+ for (std::vector<Species>::const_iterator itr(species.begin());
+ itr != species.end(); ++itr)
+ {
+ const Species species((*itr).serial());
+
+ const VoxelPool *vp1(space.find_voxel_pool(species));
+ const VoxelPool *vp2(space2.find_voxel_pool(species));
+
+ BOOST_CHECK_EQUAL(vp1->radius(), vp2->radius());
+ BOOST_CHECK_EQUAL(vp1->D(), vp2->D());
+ BOOST_CHECK_EQUAL(vp1->get_dimension(), vp2->get_dimension());
+
+ const MolecularType* mtb1(dynamic_cast<const MolecularType*>(vp1));
+ const MolecularType* mtb2(dynamic_cast<const MolecularType*>(vp2));
+ BOOST_ASSERT((mtb1 && mtb2) || (!mtb1 && !mtb2));
+
+ if (!mtb1 || !mtb2)
+ {
+ continue;
+ }
+
+ MoleculePool::container_type voxels1, voxels2;
+ std::copy(mtb1->begin(), mtb1->end(), back_inserter(voxels1));
+ std::copy(mtb2->begin(), mtb2->end(), back_inserter(voxels2));
+ BOOST_ASSERT(voxels1.size() == voxels2.size());
+ std::sort(voxels1.begin(), voxels1.end());
+ std::sort(voxels2.begin(), voxels2.end());
+ for (int i(0); i < voxels1.size(); ++i)
+ {
+ BOOST_CHECK_EQUAL(voxels1.at(i).pid, voxels2.at(i).pid);
+ BOOST_CHECK_EQUAL(voxels1.at(i).coordinate, voxels2.at(i).coordinate);
+ }
+ }
+}
+#endif
+
+BOOST_AUTO_TEST_SUITE_END()
diff --git a/ecell4/core/tests/NetfreeModel_test.cpp b/ecell4/core/tests/NetfreeModel_test.cpp
new file mode 100644
index 0000000..7e326e7
--- /dev/null
+++ b/ecell4/core/tests/NetfreeModel_test.cpp
@@ -0,0 +1,256 @@
+#define BOOST_TEST_MODULE "NetfreeModel_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/exceptions.hpp>
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/NetfreeModel.hpp>
+#include <ecell4/core/extras.hpp>
+
+using namespace ecell4;
+
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_test_constructor)
+{
+ NetfreeModel model;
+}
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_test_species)
+{
+ Species sp1("A"), sp2("B");
+
+ NetfreeModel model;
+ model.add_species_attribute(sp1);
+ model.add_species_attribute(sp2);
+ BOOST_CHECK(model.has_species_attribute(sp1));
+ BOOST_CHECK(model.has_species_attribute(sp2));
+ BOOST_CHECK_THROW(model.add_species_attribute(sp1), AlreadyExists);
+ model.remove_species_attribute(sp1);
+ BOOST_CHECK_THROW(model.remove_species_attribute(sp1), NotFound);
+}
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_test_reaction_rule)
+{
+ Species sp1("A"), sp2("B"), sp3("C");
+
+ ReactionRule rr1, rr2, rr3;
+ rr1.add_reactant(sp1);
+ rr1.add_reactant(sp2);
+ rr1.add_product(sp3);
+ rr2.add_reactant(sp3);
+ rr2.add_product(sp1);
+ rr2.add_product(sp2);
+ rr3.add_reactant(sp1);
+ rr3.add_product(sp2);
+
+ NetfreeModel model;
+ model.add_reaction_rule(rr1);
+ model.add_reaction_rule(rr2);
+ BOOST_CHECK(model.has_reaction_rule(rr1));
+ BOOST_CHECK(model.has_reaction_rule(rr2));
+ BOOST_CHECK(!model.has_reaction_rule(rr3));
+ model.add_reaction_rule(rr3);
+ // BOOST_CHECK_THROW(model.add_reaction_rule(rr1), AlreadyExists); //XXX:
+ model.remove_reaction_rule(rr1);
+ BOOST_CHECK_THROW(model.remove_reaction_rule(rr1), NotFound);
+ model.remove_reaction_rule(rr3);
+ model.remove_reaction_rule(rr2);
+}
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_test_query_reaction_rules1)
+{
+ Species sp1("A"), sp2("B"), sp3("C");
+
+ ReactionRule rr1, rr2, rr3, rr4;
+ rr1.add_reactant(sp1);
+ rr1.add_reactant(sp2);
+ rr1.add_product(sp3);
+ rr2.add_reactant(sp3);
+ rr2.add_product(sp1);
+ rr2.add_product(sp2);
+ rr3.add_reactant(sp1);
+ rr3.add_product(sp2);
+ rr4.add_reactant(sp1);
+ rr4.add_product(sp3);
+
+ NetfreeModel model;
+ model.add_reaction_rule(rr1);
+ model.add_reaction_rule(rr2);
+ model.add_reaction_rule(rr3);
+ model.add_reaction_rule(rr4);
+
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp1).size(), 2);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp3).size(), 1);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp2).size(), 0);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp1, sp2).size(), 1);
+ BOOST_CHECK((*(model.query_reaction_rules(sp1, sp2).begin())) == rr1);
+}
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_test_query_reaction_rules2)
+{
+ Species sp1("A"), sp2("B");
+
+ ReactionRule rr1;
+ rr1.add_reactant(sp1);
+ rr1.add_reactant(sp2);
+
+ NetfreeModel model;
+ model.add_reaction_rule(rr1);
+
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp1, sp2).size(), 1);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp2, sp1).size(), 1);
+}
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_generation1)
+{
+ NetfreeModel nfm;
+ nfm.add_reaction_rule(
+ create_synthesis_reaction_rule(Species("X(p,q=a)"), 1.0));
+ nfm.add_reaction_rule(
+ create_unimolecular_reaction_rule(Species("X(q=a)"), Species("X(q=b)"), 1.0));
+ nfm.add_reaction_rule(
+ create_unbinding_reaction_rule(
+ Species("X(p^1).X(p^1)"), Species("X(p)"), Species("X(p)"), 1.0));
+ nfm.add_reaction_rule(
+ create_binding_reaction_rule(
+ Species("X(p)"), Species("X(p)"), Species("X(p^1).X(p^1)"), 1.0));
+
+ std::vector<Species> seeds(1);
+ seeds[0] = Species("X(p^1,q=a).X(p^1,q=a)");
+ // seeds[1] = Species("X(p,q=a)");
+
+ boost::shared_ptr<Model> nwm(nfm.expand(seeds, 10));
+
+ // for (NetworkModel::reaction_rule_container_type::const_iterator
+ // i((*nwm).reaction_rules().begin()); i != (*nwm).reaction_rules().end(); ++i)
+ // {
+ // NetworkModel::reaction_rule_container_type::difference_type
+ // idx(std::distance((*nwm).reaction_rules().begin(), i));
+ // std::cout << "[" << idx << "]: " << (*i).as_string() << std::endl;
+ // }
+
+ BOOST_CHECK_EQUAL((*nwm).reaction_rules().size(), 10);
+}
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_generation2)
+{
+ NetfreeModel nfm;
+ nfm.add_reaction_rule(
+ create_synthesis_reaction_rule(Species("X(l,r)"), 1.0));
+ nfm.add_reaction_rule(
+ create_binding_reaction_rule(
+ Species("X(r)"), Species("X(l)"), Species("X(r^1).X(l^1)"), 1.0));
+ nfm.add_reaction_rule(
+ create_unbinding_reaction_rule(
+ Species("X(r^1).X(l^1)"),Species("X(r)"), Species("X(l)"), 1.0));
+
+ std::vector<Species> seeds(0);
+ std::map<Species, Integer> max_stoich;
+ max_stoich[Species("X")] = 5;
+
+ boost::shared_ptr<Model> nwm(nfm.expand(seeds, 10, max_stoich));
+
+ // for (NetworkModel::reaction_rule_container_type::const_iterator
+ // i((*nwm).reaction_rules().begin()); i != (*nwm).reaction_rules().end(); ++i)
+ // {
+ // NetworkModel::reaction_rule_container_type::difference_type
+ // idx(std::distance((*nwm).reaction_rules().begin(), i));
+ // std::cout << "[" << idx << "]: " << (*i).as_string() << std::endl;
+ // }
+
+ BOOST_CHECK_EQUAL((*nwm).reaction_rules().size(), 13);
+}
+
+// BOOST_AUTO_TEST_CASE(NetfreeModel_query_reaction_rules3)
+// {
+// }
+
+BOOST_AUTO_TEST_CASE(NetfreeModel_generation3)
+{
+ NetfreeModel m1;
+ m1.add_reaction_rule(
+ create_binding_reaction_rule(
+ Species("A(r)"), Species("A(l)"), Species("A(r^1).A(l^1)"), 1.0));
+
+ std::vector<ReactionRule> const retval1 = m1.query_reaction_rules(Species("A(l, r)"), Species("A(l, r)"));
+ BOOST_CHECK_EQUAL(retval1.size(), 1);
+ BOOST_CHECK_EQUAL(retval1[0].k(), 2.0);
+ BOOST_CHECK_EQUAL(retval1[0].reactants().size(), 2);
+ BOOST_CHECK_EQUAL(retval1[0].reactants()[0], Species("A(l,r)"));
+ BOOST_CHECK_EQUAL(retval1[0].reactants()[1], Species("A(l,r)"));
+ BOOST_CHECK_EQUAL(retval1[0].products().size(), 1);
+ BOOST_CHECK_EQUAL(retval1[0].products()[0], Species("A(l,r^1).A(l^1,r)"));
+
+ std::vector<Species> seeds1(1, Species("A(l, r)"));
+ std::map<Species, Integer> max_stoich;
+ max_stoich[Species("A")] = 4;
+ boost::shared_ptr<Model> m2(m1.expand(seeds1, 100, max_stoich));
+ std::vector<ReactionRule> const& reaction_rules1 = m2->reaction_rules();
+ BOOST_CHECK_EQUAL(reaction_rules1.size(), 4);
+ BOOST_CHECK_EQUAL(reaction_rules1[0].k(), 2.0);
+ BOOST_CHECK_EQUAL(reaction_rules1[1].k(), 2.0);
+ BOOST_CHECK_EQUAL(reaction_rules1[2].k(), 2.0);
+ BOOST_CHECK_EQUAL(reaction_rules1[3].k(), 2.0);
+
+ NetfreeModel m3;
+ m3.add_reaction_rule(
+ create_binding_reaction_rule(
+ Species("A(r)"), Species("A(r)"), Species("A(r^1).A(r^1)"), 1.0));
+
+ std::vector<ReactionRule> const retval2 = m3.query_reaction_rules(Species("A(r)"), Species("A(r)"));
+ BOOST_CHECK_EQUAL(retval2.size(), 1);
+ BOOST_CHECK_EQUAL(retval2[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval2[0].reactants().size(), 2);
+ BOOST_CHECK_EQUAL(retval2[0].reactants()[0], Species("A(r)"));
+ BOOST_CHECK_EQUAL(retval2[0].reactants()[1], Species("A(r)"));
+ BOOST_CHECK_EQUAL(retval2[0].products().size(), 1);
+ BOOST_CHECK_EQUAL(retval2[0].products()[0], Species("A(r^1).A(r^1)"));
+
+ std::vector<ReactionRule> const retval3 = m3.query_reaction_rules(Species("A(r=u)"), Species("A(r=p)"));
+ BOOST_CHECK_EQUAL(retval3.size(), 1);
+ BOOST_CHECK_EQUAL(retval3[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval3[0].reactants().size(), 2);
+ BOOST_CHECK_EQUAL(retval3[0].reactants()[0], Species("A(r=u)"));
+ BOOST_CHECK_EQUAL(retval3[0].reactants()[1], Species("A(r=p)"));
+ BOOST_CHECK_EQUAL(retval3[0].products().size(), 1);
+ BOOST_CHECK_EQUAL(retval3[0].products()[0], Species("A(r=p^1).A(r=u^1)"));
+
+ NetfreeModel m4;
+ m4.add_reaction_rule(
+ create_binding_reaction_rule(
+ Species("_(b)"), Species("_(b)"), Species("_(b^1)._(b^1)"), 1.0));
+ m4.add_reaction_rule(
+ create_unbinding_reaction_rule(
+ Species("_(b^1)._(b^1)"), Species("_(b)"), Species("_(b)"), 1.0));
+
+ std::vector<ReactionRule> const retval4 = m4.query_reaction_rules(Species("A(b^1).A(b^1)"));
+ BOOST_CHECK_EQUAL(retval4.size(), 1);
+ BOOST_CHECK_EQUAL(retval4[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval4[0].reactants().size(), 1);
+ BOOST_CHECK_EQUAL(retval4[0].reactants()[0], Species("A(b^1).A(b^1)"));
+ BOOST_CHECK_EQUAL(retval4[0].products().size(), 2);
+ BOOST_CHECK_EQUAL(retval4[0].products()[0], Species("A(b)"));
+ BOOST_CHECK_EQUAL(retval4[0].products()[1], Species("A(b)"));
+
+ std::vector<Species> seeds2(1, Species("A(b)"));
+ boost::shared_ptr<Model> m5(m4.expand(seeds2));
+ std::vector<ReactionRule> const& reaction_rules2 = m5->reaction_rules();
+ BOOST_CHECK_EQUAL(reaction_rules2.size(), 2);
+
+ std::vector<Species> seeds3(2);
+ seeds3[0] = Species("A(b)");
+ seeds3[1] = Species("B(b)");
+ boost::shared_ptr<Model> m6(m4.expand(seeds3));
+ std::vector<ReactionRule> const& reaction_rules3 = m6->reaction_rules();
+ BOOST_CHECK_EQUAL(reaction_rules3.size(), 6);
+ for (std::vector<ReactionRule>::const_iterator i(reaction_rules3.begin());
+ i != reaction_rules3.end(); ++i)
+ {
+ BOOST_CHECK_EQUAL((*i).k(), 1.0);
+ }
+}
diff --git a/ecell4/core/tests/NetworkModel_test.cpp b/ecell4/core/tests/NetworkModel_test.cpp
new file mode 100644
index 0000000..e9ca0d5
--- /dev/null
+++ b/ecell4/core/tests/NetworkModel_test.cpp
@@ -0,0 +1,106 @@
+#define BOOST_TEST_MODULE "NetworkModel_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/exceptions.hpp>
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+
+using namespace ecell4;
+
+
+BOOST_AUTO_TEST_CASE(NetworkModel_test_constructor)
+{
+ NetworkModel model;
+}
+
+BOOST_AUTO_TEST_CASE(NetworkModel_test_species)
+{
+ Species sp1("A"), sp2("B");
+
+ NetworkModel model;
+ model.add_species_attribute(sp1);
+ model.add_species_attribute(sp2);
+ BOOST_CHECK(model.has_species_attribute(sp1));
+ BOOST_CHECK(model.has_species_attribute(sp2));
+ BOOST_CHECK_THROW(model.add_species_attribute(sp1), AlreadyExists);
+ model.remove_species_attribute(sp1);
+ BOOST_CHECK_THROW(model.remove_species_attribute(sp1), NotFound);
+}
+
+BOOST_AUTO_TEST_CASE(NetworkModel_test_reaction_rule)
+{
+ Species sp1("A"), sp2("B"), sp3("C");
+
+ ReactionRule rr1, rr2, rr3;
+ rr1.add_reactant(sp1);
+ rr1.add_reactant(sp2);
+ rr1.add_product(sp3);
+ rr2.add_reactant(sp3);
+ rr2.add_product(sp1);
+ rr2.add_product(sp2);
+ rr3.add_reactant(sp1);
+ rr3.add_product(sp2);
+
+ NetworkModel model;
+ model.add_reaction_rule(rr1);
+ model.add_reaction_rule(rr2);
+ BOOST_CHECK(model.has_reaction_rule(rr1));
+ BOOST_CHECK(model.has_reaction_rule(rr2));
+ BOOST_CHECK(!model.has_reaction_rule(rr3));
+ model.add_reaction_rule(rr3);
+ // BOOST_CHECK_THROW(model.add_reaction_rule(rr1), AlreadyExists); //XXX:
+ model.remove_reaction_rule(rr1);
+ BOOST_CHECK_THROW(model.remove_reaction_rule(rr1), NotFound);
+ model.remove_reaction_rule(rr3);
+ model.remove_reaction_rule(rr2);
+}
+
+BOOST_AUTO_TEST_CASE(NetworkModel_test_query_reaction_rules1)
+{
+ Species sp1("A"), sp2("B"), sp3("C");
+
+ ReactionRule rr1, rr2, rr3, rr4;
+ rr1.add_reactant(sp1);
+ rr1.add_reactant(sp2);
+ rr1.add_product(sp3);
+ rr2.add_reactant(sp3);
+ rr2.add_product(sp1);
+ rr2.add_product(sp2);
+ rr3.add_reactant(sp1);
+ rr3.add_product(sp2);
+ rr4.add_reactant(sp1);
+ rr4.add_product(sp3);
+
+ NetworkModel model;
+ model.add_reaction_rule(rr1);
+ model.add_reaction_rule(rr2);
+ model.add_reaction_rule(rr3);
+ model.add_reaction_rule(rr4);
+
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp1).size(), 2);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp3).size(), 1);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp2).size(), 0);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp1, sp2).size(), 1);
+ BOOST_CHECK((*(model.query_reaction_rules(sp1, sp2).begin())) == rr1);
+}
+
+BOOST_AUTO_TEST_CASE(NetworkModel_test_query_reaction_rules2)
+{
+ Species sp1("A"), sp2("B");
+
+ ReactionRule rr1;
+ rr1.add_reactant(sp1);
+ rr1.add_reactant(sp2);
+
+ NetworkModel model;
+ model.add_reaction_rule(rr1);
+
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp1, sp2).size(), 1);
+ BOOST_CHECK_EQUAL(model.query_reaction_rules(sp2, sp1).size(), 1);
+}
diff --git a/ecell4/core/tests/OffLatticeSpace_test.cpp b/ecell4/core/tests/OffLatticeSpace_test.cpp
new file mode 100644
index 0000000..73b01c1
--- /dev/null
+++ b/ecell4/core/tests/OffLatticeSpace_test.cpp
@@ -0,0 +1,178 @@
+#define BOOST_TEST_MODULE "OffLatticeSpace_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include <ecell4/core/OffLatticeSpace.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+
+using namespace ecell4;
+
+struct Fixture
+{
+ const Real voxel_radius;
+ const Species species;
+ const Voxel voxel;
+ OffLatticeSpace space;
+ SerialIDGenerator<ParticleID> sidgen;
+
+ Fixture() :
+ voxel_radius(2.5e-9),
+ species(/* serial = */ "SpeciesA",
+ /* radius = */ "2.5e-9",
+ /* D = */ "1e-12"),
+ voxel(/* species = */ species,
+ /* coordinate = */ 3,
+ /* radius = */ 2.5e-9,
+ /* D = */ 1e-12),
+ space(voxel_radius)
+ {
+ OffLatticeSpace::position_container positions;
+ const Real unit(voxel_radius / sqrt(3.0));
+ for (int i(0); i < 10; ++i)
+ positions.push_back(
+ Real3(unit * i, unit * i, unit * i));
+ OffLatticeSpace::coordinate_pair_list_type adjoining_pairs;
+ for (int i(1); i < 10; ++i )
+ adjoining_pairs.push_back(
+ std::make_pair(i-1, i));
+ space = OffLatticeSpace(voxel_radius, positions, adjoining_pairs);
+ }
+};
+
+BOOST_FIXTURE_TEST_SUITE(suite, Fixture)
+
+BOOST_AUTO_TEST_CASE(OffLatticeSpace_test_constructor) {}
+
+BOOST_AUTO_TEST_CASE(OffLatticeSpace_test_molecules)
+{
+ const ParticleID pid(sidgen());
+ space.update_voxel(pid, voxel);
+
+ BOOST_CHECK_EQUAL(space.num_molecules(species), 1);
+}
+
+BOOST_AUTO_TEST_CASE(OffLatticeSpace_test_voxelspacebase)
+{
+ const ParticleID pid(sidgen());
+ space.update_voxel(pid, voxel);
+
+ BOOST_CHECK_EQUAL(space.list_species().size(), 1);
+ BOOST_CHECK_EQUAL(space.num_voxels_exact(species), 1);
+ BOOST_CHECK_EQUAL(space.num_voxels(species), 1);
+ BOOST_CHECK_EQUAL(space.num_voxels(), 1);
+
+ BOOST_CHECK(space.has_voxel(pid));
+ BOOST_CHECK(!space.has_voxel(sidgen()));
+
+ BOOST_CHECK_EQUAL(space.list_voxels().size(), 1);
+ BOOST_CHECK_EQUAL(space.list_voxels(species).size(), 1);
+ BOOST_CHECK_EQUAL(space.list_voxels_exact(species).size(), 1);
+
+ BOOST_CHECK_EQUAL(space.list_voxels().at(0).first, pid);
+ BOOST_CHECK_EQUAL(space.list_voxels(species).at(0).first, pid);
+ BOOST_CHECK_EQUAL(space.list_voxels_exact(species).at(0).first, pid);
+
+ BOOST_CHECK_EQUAL(space.get_voxel(pid).first, pid);
+
+ BOOST_CHECK_NO_THROW(space.find_voxel_pool(species));
+ BOOST_CHECK(space.has_molecule_pool(species));
+ BOOST_CHECK_NO_THROW(space.find_molecule_pool(species));
+}
+
+BOOST_AUTO_TEST_CASE(OffLatticeSpace_test_voxel)
+{
+ const ParticleID pid(sidgen());
+
+ BOOST_CHECK(space.update_voxel(pid, voxel));
+ BOOST_CHECK(space.remove_voxel(pid));
+ BOOST_CHECK(!space.remove_voxel(3));
+
+ BOOST_CHECK(space.update_voxel(pid, voxel));
+ BOOST_CHECK(space.remove_voxel(3));
+ BOOST_CHECK(!space.remove_voxel(pid));
+}
+
+BOOST_AUTO_TEST_CASE(OffLatticeSpace_test_move)
+{
+ const ParticleID pid(sidgen());
+ BOOST_CHECK(space.update_voxel(pid, voxel));
+
+ BOOST_CHECK(space.can_move(3, 4));
+ BOOST_CHECK(space.move(3, 4, 0));
+ BOOST_CHECK_EQUAL(space.get_voxel_at(3).first, ParticleID());
+ BOOST_CHECK_EQUAL(space.get_voxel_at(4).first, pid);
+
+ BOOST_CHECK(!space.can_move(3, 4));
+
+ BOOST_CHECK(space.can_move(4, 5));
+ OffLatticeSpace::coordinate_id_pair_type info(pid, 4);
+ std::pair<OffLatticeSpace::coordinate_type, bool> result(
+ space.move_to_neighbor(
+ /* src_vp = */ space.get_voxel_pool_at(4),
+ /* loc = */ space.get_voxel_pool_at(4)->location(),
+ /* info = */ info,
+ /* nrand = */ 1));
+ BOOST_CHECK_EQUAL(result.first, 5);
+ BOOST_CHECK(result.second);
+ BOOST_CHECK_EQUAL(space.get_voxel_at(4).first, ParticleID());
+ BOOST_CHECK_EQUAL(space.get_voxel_at(5).first, pid);
+}
+
+BOOST_AUTO_TEST_CASE(OffLatticeSpace_test_at)
+{
+ BOOST_CHECK_EQUAL(space.size(), 10);
+
+ const ParticleID pid(sidgen());
+ BOOST_CHECK(space.update_voxel(pid, voxel));
+
+ BOOST_CHECK_NO_THROW(space.get_voxel_at(3));
+ BOOST_CHECK_EQUAL(space.get_voxel_at(3).first, pid);
+
+ BOOST_CHECK_NO_THROW(space.particle_at(3));
+ BOOST_CHECK_EQUAL(space.particle_at(3).species(), species);
+ BOOST_CHECK_EQUAL(space.particle_at(3).position(), space.coordinate2position(3));
+ BOOST_CHECK_EQUAL(space.particle_at(3).radius(), 2.5e-9);
+ BOOST_CHECK_EQUAL(space.particle_at(3).D(), 1e-12);
+}
+
+BOOST_AUTO_TEST_CASE(OffLatticeSpace_test_neighbor)
+{
+ BOOST_CHECK_EQUAL(space.num_neighbors(0), 1);
+ BOOST_CHECK_EQUAL(space.num_neighbors(1), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(2), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(3), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(4), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(5), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(6), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(7), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(8), 2);
+ BOOST_CHECK_EQUAL(space.num_neighbors(9), 1);
+
+ BOOST_CHECK_EQUAL(space.get_neighbor(0, 0), 1);
+ BOOST_CHECK_EQUAL(space.get_neighbor(1, 0), 0);
+ BOOST_CHECK_EQUAL(space.get_neighbor(1, 1), 2);
+ BOOST_CHECK_EQUAL(space.get_neighbor(2, 0), 1);
+ BOOST_CHECK_EQUAL(space.get_neighbor(2, 1), 3);
+ BOOST_CHECK_EQUAL(space.get_neighbor(3, 0), 2);
+ BOOST_CHECK_EQUAL(space.get_neighbor(3, 1), 4);
+ BOOST_CHECK_EQUAL(space.get_neighbor(4, 0), 3);
+ BOOST_CHECK_EQUAL(space.get_neighbor(4, 1), 5);
+ BOOST_CHECK_EQUAL(space.get_neighbor(5, 0), 4);
+ BOOST_CHECK_EQUAL(space.get_neighbor(5, 1), 6);
+ BOOST_CHECK_EQUAL(space.get_neighbor(6, 0), 5);
+ BOOST_CHECK_EQUAL(space.get_neighbor(6, 1), 7);
+ BOOST_CHECK_EQUAL(space.get_neighbor(7, 0), 6);
+ BOOST_CHECK_EQUAL(space.get_neighbor(7, 1), 8);
+ BOOST_CHECK_EQUAL(space.get_neighbor(8, 0), 7);
+ BOOST_CHECK_EQUAL(space.get_neighbor(8, 1), 9);
+ BOOST_CHECK_EQUAL(space.get_neighbor(9, 0), 8);
+}
+
+BOOST_AUTO_TEST_SUITE_END()
diff --git a/ecell4/core/tests/ParticleSpace_test.cpp b/ecell4/core/tests/ParticleSpace_test.cpp
new file mode 100644
index 0000000..429a70f
--- /dev/null
+++ b/ecell4/core/tests/ParticleSpace_test.cpp
@@ -0,0 +1,150 @@
+#define BOOST_TEST_MODULE "ParticleSpace_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include <ecell4/core/ParticleSpaceCellListImpl.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+
+using namespace ecell4;
+
+struct Fixture
+{
+ typedef ParticleSpaceCellListImpl particle_space_type;
+
+ const Real3 edge_lengths;
+ const Integer3 matrix_sizes;
+ const Real radius;
+
+ Fixture() :
+ edge_lengths(1, 1, 1),
+ matrix_sizes(5, 5, 5),
+ radius(0.005)
+ {}
+};
+
+BOOST_FIXTURE_TEST_SUITE(suite, Fixture)
+
+BOOST_AUTO_TEST_CASE(ParticleSpace_test_constructor)
+{
+ boost::scoped_ptr<ParticleSpace> space(new particle_space_type(edge_lengths, matrix_sizes));
+
+ BOOST_CHECK_EQUAL((*space).num_species(), 0);
+ BOOST_CHECK_EQUAL((*space).num_particles(), 0);
+ BOOST_CHECK_EQUAL((*space).edge_lengths(), edge_lengths);
+ BOOST_CHECK_EQUAL((*space).volume(), 1.0);
+ BOOST_CHECK_EQUAL((*space).t(), 0.0);
+}
+
+BOOST_AUTO_TEST_CASE(ParticleSpace_test_update_remove)
+{
+ boost::scoped_ptr<ParticleSpace> space(new particle_space_type(edge_lengths, matrix_sizes));
+ SerialIDGenerator<ParticleID> pidgen;
+
+ const ParticleID pid1 = pidgen();
+ const Species sp1 = Species("A");
+ const Species sp2 = Species("B");
+
+ BOOST_CHECK((*space).update_particle(pid1, Particle(sp1, edge_lengths * 0.5, radius, 0)));
+ BOOST_CHECK_EQUAL((*space).num_particles(), 1);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 1);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp2), 0);
+
+ BOOST_CHECK(!(*space).update_particle(pid1, Particle(sp1, edge_lengths * 0.25, radius, 0)));
+ BOOST_CHECK_EQUAL((*space).num_particles(), 1);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 1);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp2), 0);
+
+ BOOST_CHECK(!(*space).update_particle(pid1, Particle(sp2, edge_lengths * 0.1, radius, 0)));
+ BOOST_CHECK_EQUAL((*space).num_particles(), 1);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 0);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp2), 1);
+
+ (*space).remove_particle(pid1);
+ BOOST_CHECK_EQUAL((*space).num_particles(), 0);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 0);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp2), 0);
+}
+
+BOOST_AUTO_TEST_CASE(ParticleSpace_test_remove)
+{
+ boost::scoped_ptr<ParticleSpace> space(new particle_space_type(edge_lengths, matrix_sizes));
+ SerialIDGenerator<ParticleID> pidgen;
+
+ const ParticleID pid1 = pidgen();
+ const ParticleID pid2 = pidgen();
+ const ParticleID pid3 = pidgen();
+ const Species sp1 = Species("A");
+
+ BOOST_CHECK((*space).update_particle(pid1, Particle(sp1, edge_lengths * 0.5, radius, 0)));
+ BOOST_CHECK((*space).update_particle(pid2, Particle(sp1, edge_lengths * 0.25, radius, 0)));
+ BOOST_CHECK((*space).update_particle(pid3, Particle(sp1, edge_lengths * 0.75, radius, 0)));
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 3);
+
+ (*space).remove_particle(pid2);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 2);
+ (*space).remove_particle(pid3);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 1);
+ (*space).remove_particle(pid1);
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 0);
+}
+
+BOOST_AUTO_TEST_CASE(ParticleSpace_test_exception)
+{
+ boost::scoped_ptr<ParticleSpace> space(new particle_space_type(edge_lengths, matrix_sizes));
+ SerialIDGenerator<ParticleID> pidgen;
+ const ParticleID pid1 = pidgen();
+
+ BOOST_CHECK_THROW((*space).remove_particle(pid1), NotFound);
+}
+
+BOOST_AUTO_TEST_CASE(ParticleSpace_test_list_particles_within_radius)
+{
+ boost::scoped_ptr<ParticleSpace> space(new particle_space_type(edge_lengths, matrix_sizes));
+ SerialIDGenerator<ParticleID> pidgen;
+
+ const ParticleID pid1 = pidgen();
+ const ParticleID pid2 = pidgen();
+ const Species sp1 = Species("A");
+
+ BOOST_CHECK((*space).update_particle(pid1, Particle(sp1, Real3(0.5, 0.5, 0.5), radius, 0)));
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 1);
+
+ {
+ const std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ retval = (*space).list_particles_within_radius(Real3(0.509, 0.5, 0.5), radius);
+ BOOST_CHECK_EQUAL(retval.size(), 1);
+ BOOST_CHECK_EQUAL(retval[0].first.first, pid1);
+ BOOST_CHECK_CLOSE(retval[0].second, 0.009 - radius, 1e-6);
+ }
+ BOOST_CHECK_EQUAL((*space).list_particles_within_radius(Real3(0.509, 0.5, 0.5), radius, pid1).size(), 0);
+ BOOST_CHECK_EQUAL((*space).list_particles_within_radius(Real3(0.511, 0.5, 0.5), radius).size(), 0);
+
+ BOOST_CHECK((*space).update_particle(pid2, Particle(sp1, Real3(0.511, 0.5, 0.5), radius, 0)));
+ BOOST_CHECK_EQUAL((*space).num_particles(sp1), 2);
+
+ BOOST_CHECK_EQUAL((*space).list_particles_within_radius(Real3(0.509, 0.5, 0.5), radius).size(), 2);
+ (*space).remove_particle(pid1);
+ {
+ const std::vector<std::pair<std::pair<ParticleID, Particle>, Real> >
+ retval = (*space).list_particles_within_radius(Real3(0.509, 0.5, 0.5), radius);
+ BOOST_CHECK_EQUAL(retval.size(), 1);
+ BOOST_CHECK_EQUAL(retval[0].first.first, pid2);
+ BOOST_CHECK_CLOSE(retval[0].second, 0.002 - radius, 1e-6);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(ParticleSpaceCellListImpl_test_constructor)
+{
+ boost::scoped_ptr<ParticleSpaceCellListImpl> space(new ParticleSpaceCellListImpl(edge_lengths, matrix_sizes));
+
+ BOOST_CHECK_EQUAL((*space).matrix_sizes(), matrix_sizes);
+}
+
+BOOST_AUTO_TEST_SUITE_END()
diff --git a/ecell4/core/tests/RandomNumberGenerator_test.cpp b/ecell4/core/tests/RandomNumberGenerator_test.cpp
new file mode 100644
index 0000000..4f3b7d0
--- /dev/null
+++ b/ecell4/core/tests/RandomNumberGenerator_test.cpp
@@ -0,0 +1,49 @@
+#include <cppunit/TestCase.h>
+#include <cppunit/extensions/HelperMacros.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+using namespace ecell4;
+
+
+template<typename Timpl_>
+class RandomNumberGeneratorTest
+ : public CppUnit::TestFixture
+{
+public:
+
+ typedef Timpl_ implementation_type;
+
+ CPPUNIT_TEST_SUITE(RandomNumberGeneratorTest);
+ CPPUNIT_TEST(test_seed);
+ CPPUNIT_TEST_SUITE_END();
+
+public:
+
+ void setUp()
+ {
+ target = new implementation_type();
+ }
+
+ void tearDown()
+ {
+ delete target;
+ }
+
+ void test_seed();
+
+private:
+
+ RandomNumberGenerator *target;
+};
+
+CPPUNIT_TEST_SUITE_REGISTRATION(
+ RandomNumberGeneratorTest<GSLRandomNumberGenerator>);
+
+template<typename Timpl_>
+void RandomNumberGeneratorTest<Timpl_>::test_seed()
+{
+ target->seed(0);
+ // CPPUNIT_ASSERT_EQUAL(1, 2);
+}
diff --git a/ecell4/core/tests/ReactionRule_test.cpp b/ecell4/core/tests/ReactionRule_test.cpp
new file mode 100644
index 0000000..49359eb
--- /dev/null
+++ b/ecell4/core/tests/ReactionRule_test.cpp
@@ -0,0 +1,298 @@
+#define BOOST_TEST_MODULE "ReactionRule_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/Context.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+
+using namespace ecell4;
+
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_constructor)
+{
+ ReactionRule rr;
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_k)
+{
+ const Real epsrel(1e-6);
+ const Real k(1.5);
+ ReactionRule rr;
+ rr.set_k(0);
+ rr.set_k(k);
+ BOOST_CHECK_CLOSE(rr.k(), k, k * epsrel);
+ BOOST_CHECK_THROW(rr.set_k(-k), std::invalid_argument);
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_reactants)
+{
+ ReactionRule rr;
+ Species sp1("A"), sp2("B");
+ rr.add_reactant(sp1);
+ rr.add_reactant(sp2);
+ rr.add_reactant(sp1);
+
+ const ReactionRule::reactant_container_type& reactants(rr.reactants());
+ BOOST_CHECK_EQUAL(reactants.size(), 3);
+ BOOST_CHECK_EQUAL(std::count(reactants.begin(), reactants.end(), sp1), 2);
+ BOOST_CHECK_EQUAL(std::count(reactants.begin(), reactants.end(), sp2), 1);
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_products)
+{
+ ReactionRule rr;
+ Species sp1("A"), sp2("B");
+ rr.add_product(sp1);
+ rr.add_product(sp2);
+ rr.add_product(sp1);
+
+ const ReactionRule::product_container_type& products(rr.products());
+ BOOST_CHECK_EQUAL(products.size(), 3);
+ BOOST_CHECK_EQUAL(std::count(products.begin(), products.end(), sp1), 2);
+ BOOST_CHECK_EQUAL(std::count(products.begin(), products.end(), sp2), 1);
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_compare)
+{
+ ReactionRule rr1, rr2, rr3, rr4, rr5;
+ Species sp1("A"), sp2("B"), sp3("C"), sp4("D");
+
+ rr1.add_reactant(sp1);
+ rr1.add_reactant(sp2);
+ rr1.add_product(sp3);
+ rr1.set_k(1.5);
+
+ rr2.add_reactant(sp1);
+ rr2.add_reactant(sp3);
+ rr2.add_product(sp3);
+ rr2.set_k(1.5);
+
+ rr3.add_reactant(sp1);
+ rr3.add_reactant(sp2);
+ rr3.add_product(sp4);
+ rr3.set_k(1.5);
+
+ rr4.add_reactant(sp2);
+ rr4.add_reactant(sp1);
+ rr4.add_product(sp3);
+ rr4.set_k(5.0);
+
+ rr5.add_reactant(sp1);
+ rr5.add_reactant(sp2);
+ rr5.add_product(sp3);
+ rr5.set_k(5.0);
+
+ BOOST_CHECK(rr1 == rr1);
+ BOOST_CHECK(rr1 != rr2);
+ BOOST_CHECK(rr1 != rr3);
+ BOOST_CHECK(rr1 != rr4);
+ BOOST_CHECK(rr1 == rr5);
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_generate1)
+{
+ ReactionRule rr1;
+ Species sp1("A");
+ rr1.add_product(sp1);
+ rr1.set_k(1.0);
+
+ std::vector<Species> reactants; // XXX: empty
+ std::vector<ReactionRule> retval(rr1.generate(reactants));
+
+ BOOST_CHECK_EQUAL(retval.size(), 1);
+ BOOST_CHECK(retval[0] == rr1);
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_generate2)
+{
+ ReactionRule rr1;
+ rr1.add_reactant(Species("_1(b)"));
+ rr1.add_reactant(Species("_1(b)"));
+ rr1.add_product(Species("_1(b^1)._1(b^1)"));
+
+ ReactionRule::reactant_container_type reactants1;
+ reactants1.push_back(Species("A(a^1,b).B(a^1,b)"));
+ reactants1.push_back(Species("B(a,b)"));
+
+ BOOST_CHECK_EQUAL(rr1.count(reactants1), 1);
+
+ std::vector<ReactionRule> retval;
+ retval = rr1.generate(reactants1);
+ BOOST_CHECK_EQUAL(retval.size(), 1);
+ BOOST_CHECK_EQUAL(retval[0].products().size(), 1);
+ BOOST_CHECK_EQUAL(retval[0].products()[0].units().size(), 3);
+
+ ReactionRule rr2;
+ rr2.add_reactant(Species("A(b)"));
+ rr2.add_reactant(Species("B(b)"));
+ rr2.add_product(Species("A(b^1).B(b^1)"));
+ ReactionRule::reactant_container_type reactants2;
+ reactants2.push_back(Species("A(a^1,b).A(a^1,b)"));
+ reactants2.push_back(Species("B(a^1,b).B(a^1,b^2).B(a^2,b)"));
+
+ BOOST_CHECK_EQUAL(rr2.count(reactants2), 4);
+
+ ReactionRule rr3;
+ rr3.add_reactant(Species("A"));
+ rr3.add_product(Species("B"));
+ ReactionRule::reactant_container_type reactants3;
+ reactants3.push_back(Species("A"));
+ retval = rr3.generate(reactants3);
+ BOOST_CHECK_EQUAL(retval.size(), 1);
+ BOOST_CHECK_EQUAL(retval[0].products().size(), 1);
+ BOOST_CHECK_EQUAL(retval[0].products()[0].serial(), "B");
+
+ ReactionRule rr4;
+ rr4.add_reactant(Species("A(b^1).B(b^1)"));
+ rr4.add_product(Species("A(b)"));
+ rr4.add_product(Species("B(b)"));
+ ReactionRule::reactant_container_type reactants4;
+ reactants4.push_back(
+ Species("A(a^1,b^5).A(a^1,b^4).B(a^2,b).B(a^2,b^3).B(a^3,b^4).B(a,b^5)"));
+ retval = rr4.generate(reactants4);
+ BOOST_CHECK_EQUAL(retval.size(), 2);
+ BOOST_CHECK_EQUAL(retval[0].products().size(), 2);
+ BOOST_CHECK_EQUAL(retval[1].products().size(), 2);
+ BOOST_CHECK_EQUAL(retval[0].products()[0].units().size() + retval[0].products()[1].units().size(), 6);
+ BOOST_CHECK_EQUAL(retval[1].products()[0].units().size() + retval[1].products()[1].units().size(), 6);
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_recursive_generation1)
+{
+ ReactionRule rr1;
+ rr1.add_reactant(Species("X(r^1).X(l^1)"));
+ rr1.add_product(Species("X(r)"));
+ rr1.add_product(Species("X(l)"));
+ rr1.set_k(1.0);
+ const Species sp1("X(l,r^1).X(l^1,r^2).X(l^2,r^3).X(l^3,r^4).X(l^4,r)");
+
+ ReactionRuleExpressionMatcher rrexp(rr1);
+ BOOST_CHECK(rrexp.match(sp1));
+
+ unsigned int i(0);
+ do {
+ ++i;
+ std::vector<Species> products(rrexp.generate());
+ // const ReactionRule tmp(rrexp.reactants(), products, rr1.k());
+ // std::cerr << "GEN: " << tmp.as_string() << std::endl;
+ } while (rrexp.next());
+
+ BOOST_CHECK_EQUAL(i, 4);
+
+ std::vector<ReactionRule> retval(rr1.generate(rrexp.reactants()));
+ BOOST_CHECK_EQUAL(retval.size(), 4);
+}
+
+BOOST_AUTO_TEST_CASE(ReactionRule_test_generate3)
+{
+ ReactionRule rr1;
+ rr1.add_reactant(Species("A(b=u^1).A(b=u^1)"));
+ rr1.add_product(Species("A(b=u)"));
+ rr1.add_product(Species("A(b=u)"));
+ rr1.set_k(1.0);
+
+ ReactionRule rr2;
+ rr2.add_reactant(Species("A(b=u^1).A(b=u^1)"));
+ rr2.add_product(Species("A(b=u)"));
+ rr2.add_product(Species("A(b=p)"));
+ rr2.set_k(1.0);
+
+ ReactionRule::reactant_container_type reactants1(1, Species("A(b=u^1).A(b=u^1)"));
+
+ std::vector<ReactionRule> retval1 = rr1.generate(reactants1);
+ BOOST_CHECK_EQUAL(retval1.size(), 1);
+ BOOST_CHECK_EQUAL(retval1[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval1[0].reactants().size(), 1);
+ BOOST_CHECK_EQUAL(retval1[0].reactants()[0], reactants1[0]);
+ BOOST_CHECK_EQUAL(retval1[0].products().size(), 2);
+ BOOST_CHECK_EQUAL(retval1[0].products()[0], Species("A(b=u)"));
+ BOOST_CHECK_EQUAL(retval1[0].products()[1], Species("A(b=u)"));
+
+ std::vector<ReactionRule> retval2 = rr2.generate(reactants1);
+ BOOST_CHECK_EQUAL(retval2.size(), 2);
+ BOOST_CHECK_EQUAL(retval2[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval2[1].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval2[0].reactants().size(), 1);
+ BOOST_CHECK_EQUAL(retval2[1].reactants().size(), 1);
+ BOOST_CHECK_EQUAL(retval2[0].reactants()[0], reactants1[0]);
+ BOOST_CHECK_EQUAL(retval2[1].reactants()[0], reactants1[0]);
+ BOOST_CHECK_EQUAL(retval2[0].products().size(), 2);
+ BOOST_CHECK_EQUAL(retval2[1].products().size(), 2);
+ BOOST_CHECK(
+ (retval2[0].products()[0] == Species("A(b=u)")
+ && retval2[0].products()[1] == Species("A(b=p)"))
+ || (retval2[0].products()[0] == Species("A(b=p)")
+ && retval2[0].products()[1] == Species("A(b=u)")));
+ BOOST_CHECK(
+ (retval2[1].products()[0] == Species("A(b=u)")
+ && retval2[1].products()[1] == Species("A(b=p)"))
+ || (retval2[1].products()[0] == Species("A(b=p)")
+ && retval2[1].products()[1] == Species("A(b=u)")));
+
+ ReactionRule rr3;
+ rr3.add_reactant(Species("A(b^1,c^2).A(b^1,c^3).B(l^2,r^4).B(l^3,r^4)"));
+ rr3.add_product(Species("A(b^1,c).A(b^1,c)"));
+ rr3.add_product(Species("B(l,r^1).B(l,r^1)"));
+ rr3.set_k(1.0);
+
+ ReactionRule::reactant_container_type reactants2(1, Species("A(b^1,c^2).A(b^1,c^3).B(l^2,r^4).B(l^3,r^4)"));
+ std::vector<ReactionRule> retval3 = rr3.generate(reactants2);
+
+ BOOST_CHECK_EQUAL(retval3.size(), 1);
+ BOOST_CHECK_EQUAL(retval3[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval3[0].reactants().size(), 1);
+ BOOST_CHECK_EQUAL(retval3[0].reactants()[0], reactants2[0]);
+ BOOST_CHECK_EQUAL(retval3[0].products().size(), 2);
+ BOOST_CHECK_EQUAL(retval3[0].products()[0], Species("A(b^1,c).A(b^1,c)"));
+ BOOST_CHECK_EQUAL(retval3[0].products()[1], Species("B(l,r^1).B(l,r^1)"));
+
+ ReactionRule rr4;
+ rr4.add_reactant(Species("A(b^1,c).A(b^1,c)"));
+ rr4.add_reactant(Species("B(l,r^1).B(l,r^1)"));
+ rr4.add_product(Species("A(b^1,c^2).A(b^1,c^3).B(l^2,r^4).B(l^3,r^4)"));
+ rr4.set_k(1.0);
+
+ ReactionRule::reactant_container_type reactants3(2);
+ reactants3[0] = Species("A(b^1,c).A(b^1,c)");
+ reactants3[1] = Species("B(l,r^1).B(l,r^1)");
+ std::vector<ReactionRule> retval4 = rr4.generate(reactants3);
+
+ BOOST_CHECK_EQUAL(retval4.size(), 2);
+ BOOST_CHECK_EQUAL(retval4[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval4[1].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval4[0].reactants().size(), 2);
+ BOOST_CHECK_EQUAL(retval4[0].reactants()[0], reactants3[0]);
+ BOOST_CHECK_EQUAL(retval4[0].reactants()[1], reactants3[1]);
+ BOOST_CHECK_EQUAL(retval4[1].reactants().size(), 2);
+ BOOST_CHECK_EQUAL(retval4[1].reactants()[0], reactants3[0]);
+ BOOST_CHECK_EQUAL(retval4[1].reactants()[1], reactants3[1]);
+ BOOST_CHECK_EQUAL(retval4[0].products().size(), 1);
+ BOOST_CHECK_EQUAL(retval4[1].products().size(), 1);
+ BOOST_CHECK_EQUAL(format_species(retval4[0].products()[0]), Species("A(b^1,c^2).A(b^1,c^3).B(l^3,r^4).B(l^2,r^4)"));
+ BOOST_CHECK_EQUAL(format_species(retval4[1].products()[0]), Species("A(b^1,c^2).A(b^1,c^3).B(l^3,r^4).B(l^2,r^4)"));
+
+ ReactionRule rr5;
+ rr5.add_reactant(Species("_(b^1)._(b^1)"));
+ rr5.add_product(Species("_(b)"));
+ rr5.add_product(Species("_(b)"));
+ rr5.set_k(1.0);
+
+ ReactionRule::reactant_container_type reactants4(1, Species("A(b^1).A(b^1)"));
+ std::vector<ReactionRule> retval5 = rr5.generate(reactants4);
+
+ BOOST_CHECK_EQUAL(retval5.size(), 1);
+ BOOST_CHECK_EQUAL(retval5[0].k(), 1.0);
+ BOOST_CHECK_EQUAL(retval5[0].reactants().size(), 1);
+ BOOST_CHECK_EQUAL(retval5[0].reactants()[0], reactants4[0]);
+ BOOST_CHECK_EQUAL(retval5[0].products().size(), 2);
+ BOOST_CHECK_EQUAL(retval5[0].products()[0], Species("A(b)"));
+ BOOST_CHECK_EQUAL(retval5[0].products()[1], Species("A(b)"));
+}
diff --git a/ecell4/core/tests/Real3_test.cpp b/ecell4/core/tests/Real3_test.cpp
new file mode 100644
index 0000000..52c527c
--- /dev/null
+++ b/ecell4/core/tests/Real3_test.cpp
@@ -0,0 +1,34 @@
+#define BOOST_TEST_MODULE "Real3_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/linear_algebra.hpp>
+
+using namespace ecell4;
+
+
+BOOST_AUTO_TEST_CASE(Real3_test_multiply)
+{
+ Real3 pos1(1,2,3);
+ BOOST_CHECK_EQUAL(pos1 * 2, Real3(2,4,6));
+}
+
+BOOST_AUTO_TEST_CASE(Real3_test_add)
+{
+ Real3 pos2(1,2,3);
+ Real3 pos3(2,4,6);
+ BOOST_CHECK_EQUAL(pos2 + pos3, Real3(3,6,9));
+}
+
+BOOST_AUTO_TEST_CASE(Real3_test_sub)
+{
+ Real3 pos4(2,4,6);
+ Real3 pos5(1,2,3);
+ BOOST_CHECK_EQUAL(pos4 - pos5, Real3(1,2,3));
+}
diff --git a/ecell4/core/tests/Shape_test.cpp b/ecell4/core/tests/Shape_test.cpp
new file mode 100644
index 0000000..9c2c4b3
--- /dev/null
+++ b/ecell4/core/tests/Shape_test.cpp
@@ -0,0 +1,89 @@
+#define BOOST_TEST_MODULE "Shape_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include <ecell4/core/Sphere.hpp>
+#include <ecell4/core/Rod.hpp>
+
+using namespace ecell4;
+
+struct Fixture
+{
+ const Real3 center;
+ const Real radius;
+ Sphere sphere;
+ Fixture() :
+ center(2.5e-6, 2.5e-6, 2.5e-6),
+ radius(2.5e-7), sphere(center, radius)
+ {
+ }
+};
+
+BOOST_FIXTURE_TEST_SUITE(suite, Fixture)
+
+BOOST_AUTO_TEST_CASE(Shape_test_constructor)
+{
+}
+
+BOOST_AUTO_TEST_CASE(Shape_test_is_inside)
+{
+ BOOST_CHECK(sphere.is_inside(center) <= 0);
+ BOOST_CHECK(sphere.is_inside(Real3(2.3e-6, 2.5e-6, 2.5e-6)) <= 0);
+ BOOST_CHECK(sphere.is_inside(Real3(2.5e-6, 2.3e-6, 2.5e-6)) <= 0);
+ BOOST_CHECK(sphere.is_inside(Real3(2.5e-6, 2.5e-6, 2.3e-6)) <= 0);
+ BOOST_CHECK(sphere.is_inside(Real3(2.2e-6, 2.5e-6, 2.5e-6)) > 0);
+ BOOST_CHECK(sphere.is_inside(Real3(2.5e-6, 2.2e-6, 2.5e-6)) > 0);
+ BOOST_CHECK(sphere.is_inside(Real3(2.5e-6, 2.5e-6, 2.2e-6)) > 0);
+}
+
+BOOST_AUTO_TEST_SUITE_END()
+
+
+struct RodFixture
+{
+ const Real3 center;
+ const Real length;
+ const Real radius;
+ Rod rod;
+ boost::shared_ptr<RandomNumberGenerator> rng;
+ RodFixture() :
+ center(5e-6, 5e-6, 5e-6), length(2.5e-6),
+ radius(1.25e-6), rod(length, radius, center),
+ rng(new GSLRandomNumberGenerator())
+ {
+ }
+};
+
+BOOST_FIXTURE_TEST_SUITE(rod_suite, RodFixture)
+
+BOOST_AUTO_TEST_CASE(Rod_test_draw_position)
+{
+ for (int i(0); i < 1000; ++i)
+ BOOST_ASSERT(rod.is_inside(rod.draw_position(rng)) <= 0);
+}
+
+BOOST_AUTO_TEST_CASE(RodSurface_test_draw_position)
+{
+ RodSurface surface(rod.surface());
+ int over(0), just(0), under(0);
+ for (int i(0); i < 1000; ++i)
+ {
+ const Real l(surface.is_inside(surface.draw_position(rng)));
+ if (l > radius*1e-6)
+ ++over;
+ else if (l < -radius*1e-6)
+ ++under;
+ else
+ ++just;
+ }
+ // std::cout << "over: " << over << ", just:" << just << ", under: " << under << std::endl;
+}
+
+BOOST_AUTO_TEST_SUITE_END()
diff --git a/ecell4/core/tests/Species_test.cpp b/ecell4/core/tests/Species_test.cpp
new file mode 100644
index 0000000..afcefba
--- /dev/null
+++ b/ecell4/core/tests/Species_test.cpp
@@ -0,0 +1,102 @@
+#define BOOST_TEST_MODULE "Species_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/Context.hpp>
+
+using namespace ecell4;
+
+
+BOOST_AUTO_TEST_CASE(Species_test_constructor)
+{
+ Species sp1("A");
+ Species sp2("A( )");
+// Species sp2("A( a , b ^ 1, c)");
+ Species sp3("A(a,b^1,c=p).B(a,b=u^1)");
+}
+
+BOOST_AUTO_TEST_CASE(Species_test_name)
+{
+ Species sp1("test");
+ BOOST_CHECK_EQUAL(sp1.serial(), "test");
+ Species sp2("test()");
+ BOOST_CHECK_EQUAL(sp2.serial(), "test()");
+ // BOOST_CHECK_EQUAL(sp2.serial(), "test");
+}
+
+BOOST_AUTO_TEST_CASE(Species_test_attributes)
+{
+ Species species("test");
+ species.set_attribute("attr1", "value1");
+ species.set_attribute("attr2", "value2");
+ BOOST_CHECK_EQUAL(species.get_attribute("attr1"), "value1");
+ BOOST_CHECK_EQUAL(species.get_attribute("attr2"), "value2");
+ species.remove_attribute("attr1");
+}
+
+BOOST_AUTO_TEST_CASE(Species_test_match1)
+{
+ Species sp1, sp2;
+
+ sp1.add_unit(UnitSpecies("C"));
+ sp1.add_unit(UnitSpecies("A"));
+ sp1.add_unit(UnitSpecies("B"));
+ BOOST_CHECK_EQUAL(sp1.serial(), "C.A.B");
+
+ sp2.add_unit(UnitSpecies("A"));
+ sp2.add_unit(UnitSpecies("C"));
+ BOOST_CHECK_EQUAL(sp2.serial(), "A.C");
+
+ // BOOST_CHECK(sp2.match(sp1));
+ // BOOST_CHECK(!sp1.match(sp2));
+}
+
+BOOST_AUTO_TEST_CASE(Species_test_match2)
+{
+ Species sp1, sp2;
+
+ sp1.add_unit(UnitSpecies("B"));
+ sp1.add_unit(UnitSpecies("A"));
+ sp1.add_unit(UnitSpecies("A"));
+ BOOST_CHECK_EQUAL(sp1.serial(), "B.A.A");
+
+ sp2.add_unit(UnitSpecies("B"));
+ sp2.add_unit(UnitSpecies("A"));
+ BOOST_CHECK_EQUAL(sp2.serial(), "B.A");
+
+ // BOOST_CHECK(sp2.match(sp1));
+ // BOOST_CHECK(!sp1.match(sp2));
+}
+
+BOOST_AUTO_TEST_CASE(Species_test_serialization)
+{
+ Species sp1("X(a^1).Y(a^3,b).X(a^2).Y(a^1,b^2).X(a^3)");
+
+ BOOST_CHECK_EQUAL(
+ format_species(Species("X(a^1).Y(a^3,b).X(a^2).Y(a^1,b^2).X(a^3)")).serial(),
+ "X(a^1).Y(a^1,b).X(a^2).Y(a^2,b^3).X(a^3)");
+ BOOST_CHECK_EQUAL(
+ format_species(Species("X(a^1).Y(a^3,b^4).X(a^3).Z(a^4,b^5).Y(a^1,b^2).Z(a^2,b^5)")).serial(),
+ "X(a^1).Y(a^1,b^2).Z(a^2,b^3).Z(a^4,b^3).Y(a^5,b^4).X(a^5)");
+ BOOST_CHECK_EQUAL(
+ format_species(Species("X(a^3,b^1).X(a^2,b).X(a,b^3).X(a^1,b^4).X(a^4,b^2)")).serial(),
+ "X(a,b^1).X(a^1,b^2).X(a^2,b^3).X(a^3,b^4).X(a^4,b)");
+}
+
+BOOST_AUTO_TEST_CASE(Species_test_match3)
+{
+ BOOST_CHECK_EQUAL(count_spmatches(Species("A"), Species("A.A.A")), 3);
+
+ BOOST_CHECK_EQUAL(count_spmatches(Species("_1._2"), Species("A.B.C")), 6);
+
+ MatchObject::context_type::variable_container_type globals;
+ globals["_1"] = "A";
+ BOOST_CHECK_EQUAL(
+ count_spmatches(Species("_1._2"), Species("A.B.C"), globals), 2);
+}
diff --git a/ecell4/core/tests/SubvolumeSpace_test.cpp b/ecell4/core/tests/SubvolumeSpace_test.cpp
new file mode 100644
index 0000000..2f4eeb7
--- /dev/null
+++ b/ecell4/core/tests/SubvolumeSpace_test.cpp
@@ -0,0 +1,72 @@
+#define BOOST_TEST_MODULE "SubvolumeSpace_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/test_case_template.hpp>
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/SubvolumeSpace.hpp>
+
+using namespace ecell4;
+
+template<typename Timpl_>
+void SubvolumeSpace_test_volume_template()
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(2, 3, 4);
+ Timpl_ target(edge_lengths, matrix_sizes);
+
+ BOOST_CHECK_CLOSE(target.volume(), 1e-18, 1e-6);
+ BOOST_CHECK_EQUAL(target.num_subvolumes(), 24);
+ BOOST_CHECK_CLOSE(target.subvolume(), 4.166666666666667e-20, 1e-6);
+
+ BOOST_CHECK_EQUAL(target.global2coord(Integer3()), 0);
+ BOOST_CHECK_EQUAL(target.global2coord(Integer3(1, 0, 0)), 1);
+ BOOST_CHECK_EQUAL(target.global2coord(Integer3(1, 2, 3)), 23);
+ BOOST_CHECK_EQUAL(target.coord2global(0), Integer3(0, 0, 0));
+ BOOST_CHECK_EQUAL(target.coord2global(1), Integer3(1, 0, 0));
+ BOOST_CHECK_EQUAL(target.coord2global(23), Integer3(1, 2, 3));
+}
+
+BOOST_AUTO_TEST_CASE(SubvolumeSpace_test_volume)
+{
+ SubvolumeSpace_test_volume_template<SubvolumeSpaceVectorImpl>();
+}
+
+template<typename Timpl_>
+void SubvolumeSpace_test_num_molecules_template()
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(2, 3, 4);
+ Timpl_ target(edge_lengths, matrix_sizes);
+
+ const Species sp1("A"), sp2("B");
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp1, 0), 0);
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp1, 23), 0);
+ target.reserve_pool(sp1, 0.0, "");
+ target.add_molecules(sp1, 60, 0);
+ target.remove_molecules(sp1, 30, 0);
+ target.add_molecules(sp1, 60, 23);
+ target.reserve_pool(sp2, 0.0, "");
+ target.add_molecules(sp2, 60, 23);
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp1, 0), 30);
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp2, 0), 0);
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp1, 23), 60);
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp2, 23), 60);
+
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp1), 90);
+ BOOST_CHECK_EQUAL(target.num_molecules_exact(sp2), 60);
+ BOOST_CHECK_EQUAL(target.num_molecules(Species("_")), 150);
+}
+
+BOOST_AUTO_TEST_CASE(SubvolumeSpace_test_num_molecules)
+{
+ SubvolumeSpace_test_num_molecules_template<SubvolumeSpaceVectorImpl>();
+}
diff --git a/ecell4/core/tests/extras_test.cpp b/ecell4/core/tests/extras_test.cpp
new file mode 100644
index 0000000..ee06db2
--- /dev/null
+++ b/ecell4/core/tests/extras_test.cpp
@@ -0,0 +1,23 @@
+#define BOOST_TEST_MODULE "extras_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/extras.hpp>
+
+using namespace ecell4;
+
+
+BOOST_AUTO_TEST_CASE(extras_test_)
+{
+ const extras::VersionInformation vinfo = extras::parse_version_information("ecell4-test-1.2.3");
+
+ BOOST_CHECK_EQUAL(vinfo.header, "ecell4-test-");
+ BOOST_CHECK_EQUAL(vinfo.majorno, 1);
+ BOOST_CHECK_EQUAL(vinfo.minorno, 2);
+ BOOST_CHECK_EQUAL(vinfo.patchno, 3);
+}
diff --git a/ecell4/core/tests/get_mapper_mf_test.cpp b/ecell4/core/tests/get_mapper_mf_test.cpp
new file mode 100644
index 0000000..9fe963b
--- /dev/null
+++ b/ecell4/core/tests/get_mapper_mf_test.cpp
@@ -0,0 +1,65 @@
+#define BOOST_TEST_MODULE "get_mapper_mf_test"
+
+#include <ecell4/core/config.h>
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/test_case_template.hpp>
+#include <boost/type_traits.hpp>
+
+#if defined(HAVE_UNORDERED_MAP)
+#include <unordered_map>
+#elif defined(HAVE_TR1_UNORDERED_MAP)
+#include <tr1/unordered_map>
+#elif defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+#include <boost/unordered_map.hpp>
+#else
+#include <map>
+#endif /* HAVE_UNORDERED_MAP */
+
+#include <map>
+
+#include <ecell4/core/get_mapper_mf.hpp>
+#include <ecell4/core/Particle.hpp>
+#include <ecell4/core/Species.hpp>
+
+
+using namespace ecell4;
+
+BOOST_AUTO_TEST_CASE(get_mapper_mf_test_type)
+{
+ typedef utils::get_mapper_mf<std::string, std::string>::type string_map_type;
+ // typedef std::map<std::string, std::string> expected_map_type;
+ // typedef boost::unordered_map<std::string, std::string> expected_map_type;
+#if defined(HAVE_UNORDERED_MAP)
+ typedef std::unordered_map<std::string, std::string> expected_map_type;
+#elif defined(HAVE_TR1_UNORDERED_MAP)
+ typedef std::tr1::unordered_map<std::string, std::string> expected_map_type;
+#elif defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+ typedef boost::unordered_map<std::string, std::string> expected_map_type;
+#endif
+ BOOST_CHECK((boost::is_same<string_map_type, expected_map_type>::value));
+}
+
+BOOST_AUTO_TEST_CASE(get_mapper_mf_test_identifier_key)
+{
+ typedef utils::get_mapper_mf<ParticleID, std::string>::type map_type;
+ // typedef boost::unordered_map<ParticleID, std::string> map_type;
+ map_type target;
+ target[ParticleID()] = "hoge";
+ BOOST_CHECK_EQUAL(target[ParticleID()], "hoge");
+}
+
+BOOST_AUTO_TEST_CASE(get_mapper_mf_test_species_key)
+{
+ typedef utils::get_mapper_mf<Species, std::string>::type map_type;
+ // typedef boost::unordered_map<Species, std::string> map_type;
+ map_type target;
+ target[Species("foo")] = "bar";
+ BOOST_CHECK_EQUAL(target[Species("foo")], "bar");
+}
diff --git a/ecell4/core/types.hpp b/ecell4/core/types.hpp
new file mode 100644
index 0000000..721911c
--- /dev/null
+++ b/ecell4/core/types.hpp
@@ -0,0 +1,22 @@
+#ifndef __ECELL4_TYPES_HPP
+#define __ECELL4_TYPES_HPP
+
+#include <stdint.h>
+#define _USE_MATH_DEFINES
+#include <math.h>
+#include <cfloat>
+#include <limits>
+
+namespace ecell4
+{
+
+typedef int64_t Integer;
+typedef double Real;
+
+const double inf = HUGE_VAL; // infinity (double)
+const Real N_A = 6.022140857e+23;
+const double epsilon = DBL_EPSILON; // std::numeric_limits<Real>::epsilon();
+
+} // ecell4
+
+#endif /* __ECELL4_TYPES_HPP */
diff --git a/ecell4/egfrd/.gitignore b/ecell4/egfrd/.gitignore
new file mode 100644
index 0000000..132c099
--- /dev/null
+++ b/ecell4/egfrd/.gitignore
@@ -0,0 +1,63 @@
+*~
+*.a
+*.la
+*.lai
+*.lo
+*.loT
+*.o
+*.so
+*.pyo
+*.pyc
+*.orig
+*.rej
+.libs
+.deps
+.*_history*
+m4/libtool.m4
+m4/ltoptions.m4
+m4/ltsugar.m4
+m4/ltversion.m4
+m4/lt-obsolete.m4
+Makefile
+Makefile.in
+depcomp
+config.h
+config.h.in
+ltmain.sh
+.deps
+config.status
+config.h.in
+libtool
+py-compile
+configure
+config.log
+config.guess
+config.sub
+stamp-h1
+autom4te.cache
+SphericalBesselTable.hpp
+CylindricalBesselTable.hpp
+missing
+aclocal.m4
+install-sh
+test/World_test
+test/array_helper_test
+test/filters_test
+test/model_test
+test/DynamicPriorityQueue_test
+test/MatrixSpaceWithCylinders_test
+test/MatrixSpace_test
+test/SphericalBesselGenerator_test
+test/Vector3_test
+test/unittest
+test/BDPropagator_test
+test/BDSimulator_test
+test/range_support_test
+test/py_range_converters_test
+test/StructureUtils_test
+test/linear_algebra_test
+test/pointer_as_ref_test
+test/EGFRDSimulator_test
+test/geometry_test
+samples/benchmark/hardbody
+samples/*/*.out
diff --git a/ecell4/egfrd/.hgignore b/ecell4/egfrd/.hgignore
new file mode 100644
index 0000000..035b183
--- /dev/null
+++ b/ecell4/egfrd/.hgignore
@@ -0,0 +1,60 @@
+syntax: glob
+*~
+*.a
+*.la
+*.lai
+*.lo
+*.loT
+*.o
+*.so
+*.pyo
+*.pyc
+*.orig
+*.rej
+.libs
+.deps
+.*_history*
+m4
+Makefile
+Makefile.in
+depcomp
+config.h
+config.h.in
+ltmain.sh
+.deps
+config.status
+config.h.in
+libtool
+py-compile
+configure
+config.log
+config.guess
+config.sub
+stamp-h1
+autom4te.cache
+SphericalBesselTable.hpp
+CylindricalBesselTable.hpp
+missing
+aclocal.m4
+install-sh
+test/World_test
+test/array_helper_test
+test/filters_test
+test/model_test
+test/DynamicPriorityQueue_test
+test/MatrixSpaceWithCylinders_test
+test/MatrixSpace_test
+test/SphericalBesselGenerator_test
+test/Vector3_test
+test/unittest
+test/BDPropagator_test
+test/BDSimulator_test
+test/range_support_test
+test/py_range_converters_test
+test/StructureUtils_test
+test/linear_algebra_test
+test/pointer_as_ref_test
+test/EGFRDSimulator_test
+test/geometry_test
+samples/benchmark/hardbody
+samples/*/*.out
diff --git a/ecell4/egfrd/AUTHORS b/ecell4/egfrd/AUTHORS
new file mode 100644
index 0000000..15b6fc3
--- /dev/null
+++ b/ecell4/egfrd/AUTHORS
@@ -0,0 +1,4 @@
+Kazunari Kaizu
+Moriyoshi Koizumi
+Thomase Miedema
+Koichi Takahashi
diff --git a/ecell4/egfrd/AnalyticalPair.hpp b/ecell4/egfrd/AnalyticalPair.hpp
new file mode 100644
index 0000000..d769e4c
--- /dev/null
+++ b/ecell4/egfrd/AnalyticalPair.hpp
@@ -0,0 +1,198 @@
+#ifndef ANALYTICAL_PAIR_HPP
+#define ANALYTICAL_PAIR_HPP
+
+#include <cmath>
+#include <boost/array.hpp>
+#include "Pair.hpp"
+#include "AnalyticalSingle.hpp"
+
+template<typename Ttraits_, typename Tshell_>
+class AnalyticalPair: public Pair<Ttraits_>
+{
+public:
+ typedef Pair<Ttraits_> base_type;
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::position_type position_type;
+ typedef typename traits_type::world_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::world_type::traits_type::D_type D_type;
+ typedef typename traits_type::domain_id_type identifier_type;
+ typedef typename traits_type::shell_id_type shell_id_type;
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef typename network_rules_type::reaction_rule_type reaction_rule_type;
+ typedef typename network_rules_type::reaction_rule_vector reaction_rule_vector;
+ typedef Tshell_ shell_type;
+ typedef std::pair<const shell_id_type, shell_type> shell_id_pair;
+
+public:
+ virtual ~AnalyticalPair() {}
+
+ AnalyticalPair(identifier_type const& id,
+ particle_id_pair const& p0, particle_id_pair const& p1,
+ shell_id_pair const& shell,
+ position_type const& iv,
+ reaction_rule_vector const& reactions)
+ : base_type(id, p0, p1), shell_(shell), iv_(iv), reactions_(reactions)
+ {
+ // determine a_r and a_R
+ {
+ D_type D0(base_type::particles_[0].second.D());
+ D_type D1(base_type::particles_[1].second.D());
+ length_type R0(base_type::particles_[0].second.radius());
+ length_type R1(base_type::particles_[1].second.radius());
+ const length_type sigma(R0 + R1);
+ const length_type D_tot(D0 + D1);
+ const length_type D_geom(std::sqrt(D0 * D1));
+ const length_type shell_size(shell.second.shape().radius() / traits_type::SAFETY);
+ const length_type r0(this->r0());
+ BOOST_ASSERT(r0 >= sigma);
+ if (((D_geom - D0) * r0) / D_tot + shell_size
+ + std::sqrt(D0 / D1) * (R1 - shell_size) - R0 < 0)
+ {
+ std::swap(D0, D1);
+ std::swap(R0, R1);
+ }
+ a_R_ = D_geom * (D0 * (shell_size - R1)
+ + D1 * (shell_size - r0 - R1)) /
+ (D1 * D1 + D1 * D0 + D_geom * D_tot);
+ a_r_ = (D_geom * r0 + D_tot * (shell_size - R1)) / (D1 + D_geom);
+ BOOST_ASSERT(a_r_ > 0);
+ BOOST_ASSERT(a_r_ > r0);
+ BOOST_ASSERT(a_R_ > 0 || (a_R_ == 0. && (D1 == 0. || D0 == 0.)));
+ BOOST_ASSERT(a_R_ + a_r_ * D1 / D_tot + R1 >=
+ a_R_ + a_r_ * D0 / D_tot + R0);
+ BOOST_ASSERT(std::abs(a_R_ + a_r_ * D1 / D_tot + R1 - shell_size) <
+ 1e-12 * shell_size);
+ }
+ }
+
+ shell_id_pair const& shell() const
+ {
+ return shell_;
+ }
+
+ shell_id_pair& shell()
+ {
+ return shell_;
+ }
+
+ position_type const& iv() const
+ {
+ return iv_;
+ }
+
+ length_type r0() const
+ {
+ return length(iv_);
+ }
+
+ length_type const& a_R() const
+ {
+ return a_R_;
+ }
+
+ length_type const& a_r() const
+ {
+ return a_r_;
+ }
+
+ length_type sigma() const
+ {
+ return base_type::particles_[0].second.radius()
+ + base_type::particles_[1].second.radius();
+ }
+
+ D_type D_tot() const
+ {
+ return base_type::particles_[0].second.D()
+ + base_type::particles_[1].second.D();
+ }
+
+ D_type D_geom() const
+ {
+ return std::sqrt(
+ base_type::particles_[0].second.D() *
+ base_type::particles_[1].second.D());
+ }
+
+ D_type D_R() const
+ {
+ return base_type::particles_[0].second.D() *
+ base_type::particles_[1].second.D() / D_tot();
+ }
+
+ virtual position_type const& position() const
+ {
+ return shape_position(shell_.second.shape());
+ }
+
+ virtual position_type& position()
+ {
+ return shape_position(shell_.second.shape());
+ }
+
+ virtual length_type const& size() const
+ {
+ return shape_size(shell_.second.shape());
+ }
+
+ virtual length_type& size()
+ {
+ return shape_size(shell_.second.shape());
+ }
+
+ virtual char const* type_name() const
+ {
+ return retrieve_domain_type_name(*this);
+ }
+
+ reaction_rule_vector const& reactions() const
+ {
+ return reactions_;
+ }
+
+ virtual typename Domain<traits_type>::size_type num_shells() const
+ {
+ return 1;
+ }
+
+ virtual typename Domain<traits_type>::size_type multiplicity() const
+ {
+ return 2;
+ }
+
+ virtual void accept(ImmutativeDomainVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ virtual void accept(MutativeDomainVisitor<traits_type> const& visitor)
+ {
+ visitor(*this);
+ }
+
+ virtual std::string as_string() const
+ {
+ return (boost::format(
+ "%s(id=%s, event=%s, last_time=%.16g, dt=%.16g, particles=[(%s:%s), (%s:%s)], iv=%s, shell=(%s:%s))") %
+ type_name() %
+ boost::lexical_cast<std::string>(base_type::id_) %
+ boost::lexical_cast<std::string>(base_type::event_.first) %
+ base_type::last_time_ % base_type::dt_ %
+ boost::lexical_cast<std::string>(base_type::particles()[0].first) %
+ boost::lexical_cast<std::string>(base_type::particles()[0].second) %
+ boost::lexical_cast<std::string>(base_type::particles()[1].first) %
+ boost::lexical_cast<std::string>(base_type::particles()[1].second) %
+ boost::lexical_cast<std::string>(iv_) %
+ boost::lexical_cast<std::string>(shell_.first) %
+ boost::lexical_cast<std::string>(shell_.second)).str();
+ }
+protected:
+ shell_id_pair shell_;
+ position_type const iv_;
+ reaction_rule_vector const& reactions_;
+ mutable length_type a_R_;
+ mutable length_type a_r_;
+};
+
+#endif /* ANALYTICAL_PAIR_HPP */
diff --git a/ecell4/egfrd/AnalyticalSingle.hpp b/ecell4/egfrd/AnalyticalSingle.hpp
new file mode 100644
index 0000000..9c78a6e
--- /dev/null
+++ b/ecell4/egfrd/AnalyticalSingle.hpp
@@ -0,0 +1,109 @@
+#ifndef ANALYTICAL_SINGLE_HPP
+#define ANALYTICAL_SINGLE_HPP
+
+#include "Single.hpp"
+
+template<typename Ttraits_, typename Tshell_>
+class AnalyticalSingle: public Single<Ttraits_>
+{
+public:
+ typedef Single<Ttraits_> base_type;
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::position_type position_type;
+ typedef typename traits_type::world_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::domain_id_type identifier_type;
+ typedef typename traits_type::shell_id_type shell_id_type;
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef Tshell_ shell_type;
+ typedef std::pair<const shell_id_type, shell_type> shell_id_pair;
+ typedef typename network_rules_type::reaction_rule_vector reaction_rule_vector;
+ typedef typename traits_type::rate_type rate_type;
+
+public:
+ virtual ~AnalyticalSingle() {}
+
+ AnalyticalSingle(identifier_type const& id,
+ particle_id_pair const& particle,
+ shell_id_pair const& shell)
+ : base_type(id, particle), shell_(shell) {}
+
+ shell_id_pair const& shell() const
+ {
+ return shell_;
+ }
+
+ shell_id_pair& shell()
+ {
+ return shell_;
+ }
+
+ length_type mobility_radius() const
+ {
+ return shape_size(shell_.second.shape()) - base_type::particle().second.radius();
+ }
+
+ virtual char const* type_name() const
+ {
+ return retrieve_domain_type_name(*this);
+ }
+
+ virtual position_type const& position() const
+ {
+ return shape_position(shell_.second.shape());
+ }
+
+ virtual position_type& position()
+ {
+ return shape_position(shell_.second.shape());
+ }
+
+ virtual length_type const& size() const
+ {
+ return shape_size(shell_.second.shape());
+ }
+
+ virtual length_type& size()
+ {
+ return shape_size(shell_.second.shape());
+ }
+
+ virtual typename Domain<traits_type>::size_type num_shells() const
+ {
+ return 1;
+ }
+
+ virtual typename Domain<traits_type>::size_type multiplicity() const
+ {
+ return 1;
+ }
+
+ virtual void accept(ImmutativeDomainVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ virtual void accept(MutativeDomainVisitor<traits_type> const& visitor)
+ {
+ visitor(*this);
+ }
+
+ virtual std::string as_string() const
+ {
+ return (boost::format(
+ "%s(id=%s, event=%s, last_time=%.16g, dt=%.16g, particle=(%s:%s), shell=(%d:%s))") %
+ type_name() %
+ boost::lexical_cast<std::string>(base_type::id_) %
+ boost::lexical_cast<std::string>(base_type::event_.first) %
+ base_type::last_time_ % base_type::dt_ %
+ boost::lexical_cast<std::string>(base_type::particle().first) %
+ boost::lexical_cast<std::string>(base_type::particle().second) %
+ boost::lexical_cast<std::string>(shell_.first) %
+ boost::lexical_cast<std::string>(shell_.second)).str();
+ }
+
+protected:
+ shell_id_pair shell_;
+};
+
+#endif /* ANALYTICAL_SINGLE_HPP */
diff --git a/ecell4/egfrd/BDPropagator.hpp b/ecell4/egfrd/BDPropagator.hpp
new file mode 100644
index 0000000..86ef08e
--- /dev/null
+++ b/ecell4/egfrd/BDPropagator.hpp
@@ -0,0 +1,423 @@
+#ifndef BD_PROPAGATOR_HPP
+#define BD_PROPAGATOR_HPP
+
+#include <algorithm>
+#include <boost/bind.hpp>
+#include <boost/lexical_cast.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/utility/enable_if.hpp>
+#include <boost/scoped_ptr.hpp>
+#include "Defs.hpp"
+#include "generator.hpp"
+#include "exceptions.hpp"
+#include "freeFunctions.hpp"
+#include "utils.hpp"
+#include "utils/random.hpp"
+#include "utils/get_default_impl.hpp"
+#include "Logger.hpp"
+
+template<typename Ttraits_>
+class BDPropagator
+{
+public:
+ typedef Ttraits_ traits_type;
+ typedef typename Ttraits_::world_type::particle_container_type particle_container_type;
+ typedef typename particle_container_type::species_id_type species_id_type;
+ typedef typename particle_container_type::position_type position_type;
+ typedef typename particle_container_type::particle_shape_type particle_shape_type;
+ typedef typename particle_container_type::molecule_info_type molecule_info_type;
+ typedef typename particle_container_type::length_type length_type;
+ typedef typename particle_container_type::particle_id_type particle_id_type;
+ typedef typename particle_container_type::particle_type particle_type;
+ typedef typename particle_container_type::particle_id_pair particle_id_pair;
+ typedef std::vector<particle_id_type> particle_id_vector_type;
+ typedef typename particle_container_type::particle_id_pair_generator particle_id_pair_generator;
+ typedef typename particle_container_type::particle_id_pair_and_distance particle_id_pair_and_distance;
+ typedef typename particle_container_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+ typedef typename particle_container_type::structure_type structure_type;
+ typedef typename traits_type::world_type::traits_type::rng_type rng_type;
+ typedef typename traits_type::time_type time_type;
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef typename network_rules_type::reaction_rules reaction_rules;
+ typedef typename network_rules_type::reaction_rule_type reaction_rule_type;
+ typedef typename traits_type::reaction_record_type reaction_record_type;
+ typedef typename traits_type::reaction_recorder_type reaction_recorder_type;
+ typedef typename traits_type::volume_clearer_type volume_clearer_type;
+
+public:
+ template<typename Trange_>
+ BDPropagator(
+ particle_container_type& tx, network_rules_type const& rules,
+ rng_type& rng, time_type dt, int max_retry_count,
+ reaction_recorder_type* rrec, volume_clearer_type* vc,
+ Trange_ const& particles)
+ : tx_(tx), rules_(rules), rng_(rng), dt_(dt),
+ max_retry_count_(max_retry_count), rrec_(rrec), vc_(vc),
+ queue_(), rejected_move_count_(0)
+ {
+ call_with_size_if_randomly_accessible(
+ boost::bind(&particle_id_vector_type::reserve, &queue_, _1),
+ particles);
+ for (typename boost::range_const_iterator<Trange_>::type
+ i(boost::begin(particles)),
+ e(boost::end(particles)); i != e; ++i)
+ {
+ queue_.push_back(*i);
+ }
+ shuffle(rng, queue_);
+ }
+
+ bool operator()()
+ {
+ if (queue_.empty())
+ return false;
+
+ particle_id_type pid(queue_.back());
+ queue_.pop_back();
+ particle_id_pair pp(tx_.get_particle(pid));
+
+ LOG_DEBUG(("propagating particle %s", boost::lexical_cast<std::string>(pp.first).c_str()));
+
+ try
+ {
+ if (attempt_reaction(pp))
+ return true;
+ }
+ catch (propagation_error const& reason)
+ {
+ log_.info("first-order reaction rejected (reason: %s)", reason.what());
+ ++rejected_move_count_;
+ return true;
+ }
+
+ const species_id_type& species_id(pp.second.species());
+ const molecule_info_type species(tx_.get_molecule_info(species_id));
+ if (species.D == 0.)
+ return true;
+
+ position_type const displacement = drawR_free(species);
+ position_type const new_pos = tx_.apply_structure(pp.second.position(), displacement);
+// position_type const new_pos = tx_.apply_boundary(reflected);
+
+ particle_id_pair particle_to_update(
+ pp.first, particle_type(species_id,
+ new_pos, species.radius,
+ species.D));
+ particle_id_pair_and_distance_list overlapped(
+ tx_.check_overlap(shape(particle_to_update.second),
+ particle_to_update.first));
+ switch (overlapped.size())
+ {
+ case 0:
+ break;
+
+ case 1:
+ {
+ particle_id_pair_and_distance const& closest(overlapped.at(0));
+ try
+ {
+ if (!attempt_reaction(pp, closest.first))
+ {
+ LOG_DEBUG(("collision with a nonreactive particle %s. move rejected", boost::lexical_cast<std::string>(closest.first.first).c_str()));
+ ++rejected_move_count_;
+ }
+ }
+ catch (propagation_error const& reason)
+ {
+ log_.info("second-order reaction rejected (reason: %s)", reason.what());
+ ++rejected_move_count_;
+ }
+ }
+ /* reject the move even if the reaction has not occurred */
+ return true;
+
+ default:
+ log_.info("collision involving two or more particles; move rejected");
+ ++rejected_move_count_;
+ return true;
+ }
+ if (vc_)
+ {
+ if (!(*vc_)(shape(particle_to_update.second),
+ particle_to_update.first))
+ {
+ log_.info("propagation move rejected.");
+ return true;
+ }
+ }
+ tx_.update_particle(particle_to_update.first, particle_to_update.second);
+ return true;
+ }
+
+ std::size_t get_rejected_move_count() const
+ {
+ return rejected_move_count_;
+ }
+
+private:
+ position_type drawR_free(molecule_info_type const& species)
+ {
+ return tx_.get_structure(species.structure_id)->bd_displacement(std::sqrt(2.0 * species.D * dt_), rng_);
+ }
+
+ bool attempt_reaction(particle_id_pair const& pp)
+ {
+ reaction_rules const& rules(rules_.query_reaction_rule(pp.second.species()));
+ if (::size(rules) == 0)
+ {
+ return false;
+ }
+
+ const Real rnd(rng_.random() / dt_);
+ Real prob = 0.;
+
+ for (typename boost::range_const_iterator<reaction_rules>::type
+ i(boost::begin(rules)), e(boost::end(rules)); i != e; ++i)
+ {
+ reaction_rule_type const& r(*i);
+ prob += r.k();
+ if (prob > rnd)
+ {
+ typename reaction_rule_type::species_id_range products(
+ r.get_products());
+ switch (::size(products))
+ {
+ case 0:
+ remove_particle(pp.first);
+ break;
+
+ case 1:
+ {
+ const molecule_info_type s0(tx_.get_molecule_info(products[0]));
+ const particle_id_pair new_p(
+ pp.first, particle_type(products[0],
+ pp.second.position(), s0.radius, s0.D));
+ if (!tx_.no_overlap(shape(new_p.second), new_p.first))
+ {
+ throw propagation_error("no space");
+ }
+
+ if (vc_)
+ {
+ if (!(*vc_)(shape(new_p.second), pp.first))
+ {
+ throw propagation_error("no space");
+ }
+ }
+
+ tx_.update_particle(new_p.first, new_p.second);
+
+ if (rrec_)
+ {
+ // (*rrec_)(
+ // reaction_record_type(
+ // r.id(), array_gen(new_p.first), pp.first));
+ (*rrec_)(
+ reaction_record_type(r.id(), array_gen(new_p), pp));
+ }
+ }
+ break;
+
+ case 2:
+ {
+ const species_id_type& product_id0(products[0]),
+ product_id1(products[1]);
+ const molecule_info_type s0(tx_.get_molecule_info(product_id0)),
+ s1(tx_.get_molecule_info(product_id1));
+ const Real D01(s0.D + s1.D);
+ const length_type r01(s0.radius + s1.radius);
+ int i = max_retry_count_;
+ position_type np0, np1;
+
+ for (;;)
+ {
+ if (--i < 0)
+ {
+ throw propagation_error("no space");
+ }
+
+ const Real rnd(rng_.random());
+ length_type pair_distance(
+ drawR_gbd(rnd, r01, dt_, D01));
+ const position_type m(random_unit_vector() * pair_distance);
+ np0 = tx_.apply_boundary(pp.second.position()
+ + m * (s0.D / D01));
+ np1 = tx_.apply_boundary(pp.second.position()
+ - m * (s1.D / D01));
+
+ const particle_shape_type sphere1(np0, s0.radius);
+ const particle_shape_type sphere2(np1, s1.radius);
+ if (tx_.no_overlap(sphere1, pp.first)
+ && tx_.no_overlap(sphere2, pp.first))
+ {
+ break;
+ }
+ }
+
+ if (vc_)
+ {
+ if (!(*vc_)(particle_shape_type(np0, s0.radius), pp.first) || !(*vc_)(particle_shape_type(np1, s1.radius), pp.first))
+ {
+ throw propagation_error("no space");
+ }
+ }
+
+ tx_.remove_particle(pp.first);
+ const particle_id_pair
+ npp0(tx_.new_particle(product_id0, np0).first),
+ npp1(tx_.new_particle(product_id1, np1).first);
+
+ if (rrec_)
+ {
+ // (*rrec_)(
+ // reaction_record_type(
+ // r.id(),
+ // array_gen(npp0.first, npp1.first),
+ // pp.first));
+ (*rrec_)(reaction_record_type(r.id(), array_gen(npp0, npp1), pp));
+ }
+ }
+ break;
+ default:
+ throw not_implemented("monomolecular reactions that produce more than two products are not supported");
+ }
+ return true;
+ }
+ }
+ return false;
+ }
+
+ bool attempt_reaction(particle_id_pair const& pp0, particle_id_pair const& pp1)
+ {
+ reaction_rules const& rules(rules_.query_reaction_rule(pp0.second.species(), pp1.second.species()));
+ if (::size(rules) == 0)
+ {
+ return false;
+ }
+
+ const molecule_info_type s0(tx_.get_molecule_info(pp0.second.species())),
+ s1(tx_.get_molecule_info(pp1.second.species()));
+ const length_type r01(s0.radius + s1.radius);
+
+ const Real rnd(rng_.random());
+ Real prob = 0;
+
+ for (typename boost::range_const_iterator<reaction_rules>::type
+ i(boost::begin(rules)), e(boost::end(rules)); i != e; ++i)
+ {
+ reaction_rule_type const& r(*i);
+ const Real p(r.k() * dt_ / ((I_bd(r01, dt_, s0.D) + I_bd(r01, dt_, s1.D)) * 4.0 * M_PI));
+ BOOST_ASSERT(p >= 0.);
+ prob += p;
+ if (prob >= 1.)
+ {
+ throw propagation_error(
+ "invalid acceptance ratio ("
+ + boost::lexical_cast<std::string>(p)
+ + ") for reaction rate "
+ + boost::lexical_cast<std::string>(r.k())
+ + ".");
+ }
+ if (prob > rnd)
+ {
+ LOG_DEBUG(("fire reaction"));
+ const typename reaction_rule_type::species_id_range products(
+ r.get_products());
+
+ switch (::size(products))
+ {
+ case 1:
+ {
+ const species_id_type product(products[0]);
+ const molecule_info_type sp(tx_.get_molecule_info(product));
+
+ const position_type new_pos(
+ tx_.apply_boundary(
+ divide(
+ add(multiply(pp0.second.position(), s1.D),
+ multiply(tx_.periodic_transpose(
+ pp1.second.position(),
+ pp0.second.position()), s0.D)),
+ (s0.D + s1.D))));
+ if (!tx_.no_overlap(
+ particle_shape_type(new_pos, sp.radius),
+ pp0.first, pp1.first))
+ {
+ throw propagation_error("no space");
+ }
+
+ if (vc_)
+ {
+ if (!(*vc_)(
+ particle_shape_type(new_pos, sp.radius),
+ pp0.first, pp1.first))
+ {
+ throw propagation_error("no space");
+ }
+ }
+
+ remove_particle(pp0.first);
+ remove_particle(pp1.first);
+ particle_id_pair npp(tx_.new_particle(product, new_pos).first);
+ if (rrec_)
+ {
+ // (*rrec_)(
+ // reaction_record_type(
+ // r.id(), array_gen(npp.first), pp0.first, pp1.first));
+ (*rrec_)(reaction_record_type(r.id(), array_gen(npp), pp0, pp1));
+ }
+ break;
+ }
+ case 0:
+ remove_particle(pp0.first);
+ remove_particle(pp1.first);
+ break;
+
+ default:
+ throw not_implemented("bimolecular reactions that produce more than one product are not supported");
+ }
+
+ return true;
+ }
+ }
+ return false;
+ }
+
+ void remove_particle(particle_id_type const& pid)
+ {
+ LOG_DEBUG(("remove particle %s", boost::lexical_cast<std::string>(pid).c_str()));
+ tx_.remove_particle(pid);
+ typename particle_id_vector_type::iterator i(
+ std::find(queue_.begin(), queue_.end(), pid));
+ if (queue_.end() != i)
+ queue_.erase(i);
+ }
+
+private:
+ position_type random_unit_vector()
+ {
+ position_type v(rng_.random() - 0.5, rng_.random() - 0.5, rng_.random() - 0.5);
+ return v / length(v);
+ }
+
+private:
+ particle_container_type& tx_;
+ network_rules_type const& rules_;
+ rng_type& rng_;
+ Real const dt_;
+ int const max_retry_count_;
+ reaction_recorder_type* const rrec_;
+ volume_clearer_type* const vc_;
+ particle_id_vector_type queue_;
+ int rejected_move_count_;
+ static Logger& log_;
+};
+
+template<typename Ttraits_>
+Logger& BDPropagator<Ttraits_>::log_(Logger::get_logger("ecell.BDPropagator"));
+
+#endif /* BD_PROPAGATOR_HPP */
+
diff --git a/ecell4/egfrd/BDSimulator.hpp b/ecell4/egfrd/BDSimulator.hpp
new file mode 100644
index 0000000..3d7c95b
--- /dev/null
+++ b/ecell4/egfrd/BDSimulator.hpp
@@ -0,0 +1,253 @@
+#ifndef BD_SIMULATOR_HPP
+#define BD_SIMULATOR_HPP
+
+#include <algorithm>
+#include <limits>
+#include <boost/foreach.hpp>
+
+#include "BDPropagator.hpp"
+#include "World.hpp"
+#include "ParticleSimulator.hpp"
+#include "utils/pair.hpp"
+
+template<typename Tworld_>
+struct BDSimulatorTraitsBase: public ParticleSimulatorTraitsBase<Tworld_>
+{
+};
+
+template<typename Ttraits_>
+class BDSimulator: public ParticleSimulator<Ttraits_>
+{
+public:
+
+ typedef Ttraits_ traits_type;
+ typedef ParticleSimulator<Ttraits_> base_type;
+
+ typedef typename base_type::model_type model_type;
+
+ typedef typename traits_type::world_type world_type;
+ typedef typename world_type::traits_type::rng_type rng_type;
+ typedef typename world_type::species_id_type species_id_type;
+ // typedef typename world_type::species_type species_type;
+ typedef typename world_type::molecule_info_type molecule_info_type;
+ typedef typename world_type::particle_shape_type particle_shape_type;
+ typedef typename world_type::particle_id_pair particle_id_pair;
+ typedef typename world_type::traits_type::position_type position_type;
+ typedef typename traits_type::time_type time_type;
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef typename traits_type::reaction_rule_type reaction_rule_type;
+ typedef typename traits_type::rate_type rate_type;
+ typedef typename traits_type::reaction_record_type reaction_record_type;
+ typedef typename traits_type::reaction_recorder_type reaction_recorder_type;
+ typedef typename ReactionRecorderWrapper<reaction_record_type>::reaction_info_type reaction_info_type;
+
+public:
+
+ Real const& dt_factor()
+ {
+ return dt_factor_;
+ }
+
+ virtual ~BDSimulator() {}
+
+ BDSimulator(
+ const boost::shared_ptr<world_type>& world,
+ const boost::shared_ptr<model_type>& ecell4_model,
+ Real bd_dt_factor = 1.0,
+ int dissociation_retry_moves = 1)
+ : base_type(world, ecell4_model),
+ dt_factor_(bd_dt_factor),
+ num_retries_(dissociation_retry_moves)
+ {
+ calculate_dt();
+ }
+
+ BDSimulator(
+ const boost::shared_ptr<world_type>& world,
+ Real bd_dt_factor = 1.0,
+ int dissociation_retry_moves = 1)
+ : base_type(world),
+ dt_factor_(bd_dt_factor),
+ num_retries_(dissociation_retry_moves)
+ {
+ calculate_dt();
+ }
+
+ virtual void initialize()
+ {
+ ;
+ }
+
+ virtual void calculate_dt()
+ {
+ set_dt(dt_factor_ * determine_dt());
+ LOG_DEBUG(("dt=%f", base_type::dt_));
+ }
+
+ virtual void set_dt(const Real& dt)
+ {
+ base_type::dt_ = dt;
+ }
+
+ virtual void step()
+ {
+ _step(base_type::dt());
+ }
+
+ virtual bool step(const time_type& upto)
+ {
+ time_type const lt(upto - base_type::t());
+ if (lt <= 0.0)
+ {
+ return false;
+ }
+ if (base_type::dt() < lt)
+ {
+ _step(base_type::dt());
+ }
+ else
+ {
+ _step(lt);
+ base_type::set_t(upto);
+ }
+ return true;
+ }
+
+ Real determine_dt()
+ {
+ Real prob = 0.0;
+ BOOST_FOREACH(reaction_rule_type const& rr,
+ (*base_type::network_rules_).zeroth_order_reaction_rules())
+ {
+ prob += rr.k();
+ }
+ prob *= (*base_type::world_).volume();
+
+ if (prob == 0.0 && (*base_type::world_).num_particles() == 0)
+ {
+ return std::numeric_limits<Real>::infinity();
+ }
+
+ Real D_max(0.0), radius_min(std::numeric_limits<Real>::max());
+
+ BOOST_FOREACH(molecule_info_type info,
+ (*base_type::world_).get_molecule_info_range())
+ {
+ if (D_max < info.D)
+ {
+ D_max = info.D;
+ }
+ if (radius_min > info.radius)
+ {
+ radius_min = info.radius;
+ }
+ }
+ const Real dt(gsl_pow_2(radius_min * 2) / (D_max * 2));
+ return (prob == 0.0 ? dt : std::min(dt, 1.0 / prob));
+ }
+
+ virtual bool check_reaction() const
+ {
+ return last_reactions().size() > 0;
+ }
+
+ std::vector<std::pair<ecell4::ReactionRule, reaction_info_type> > last_reactions() const
+ {
+ return (*dynamic_cast<ReactionRecorderWrapper<reaction_record_type>*>(
+ base_type::rrec_.get())).last_reactions();
+ }
+
+protected:
+
+ void _step(time_type dt)
+ {
+ {
+ BDPropagator<traits_type> propagator(
+ *base_type::world_,
+ *base_type::network_rules_,
+ base_type::rng(),
+ dt, num_retries_,
+ base_type::rrec_.get(), 0,
+ make_select_first_range(base_type::world_->
+ get_particles_range()));
+ while (propagator());
+ }
+
+ try
+ {
+ attempt_zeroth_order_reaction(dt);
+ }
+ catch (no_space const&)
+ {
+ LOG_DEBUG(("birth reaction rejected."));
+ // ++rejected_moves_;
+ }
+
+ LOG_DEBUG(("%d: t=%lg, dt=%lg", base_type::num_steps_,
+ base_type::t(), dt));
+
+ ++base_type::num_steps_;
+ base_type::set_t(base_type::t() + dt);
+ }
+
+ bool attempt_zeroth_order_reaction(time_type const dt)
+ {
+ typename network_rules_type::reaction_rules const
+ rules((*base_type::network_rules_).zeroth_order_reaction_rules());
+ if (::size(rules) == 0)
+ return false;
+
+ const Real rnd(
+ base_type::rng().random() / (dt * (*base_type::world_).volume()));
+ Real prob = 0.0;
+
+ BOOST_FOREACH(reaction_rule_type const& rr, rules)
+ {
+ prob += rr.k();
+ if (prob > rnd)
+ {
+ typename reaction_rule_type::species_id_range products(
+ rr.get_products());
+ BOOST_ASSERT(::size(products) == 1);
+ const molecule_info_type minfo(
+ (*base_type::world_).get_molecule_info(products[0]));
+
+ //XXX: A cuboidal region is expected here.
+ const position_type& edge_lengths((*base_type::world_).edge_lengths());
+ const position_type new_pos(
+ base_type::rng().uniform(0, edge_lengths[0]),
+ base_type::rng().uniform(0, edge_lengths[1]),
+ base_type::rng().uniform(0, edge_lengths[2]));
+
+ const particle_shape_type new_particle(new_pos, minfo.radius);
+ if (!(*base_type::world_).no_overlap(new_particle))
+ {
+ LOG_INFO(("no space for product particle."));
+ throw no_space();
+ }
+
+ particle_id_pair pp(
+ (*base_type::world_).new_particle(products[0], new_pos).first);
+
+ if (base_type::rrec_)
+ {
+ (*base_type::rrec_)(
+ reaction_record_type(rr.id(), array_gen(pp)));
+ }
+ return true;
+ }
+ }
+ return false;
+ }
+
+private:
+
+ Real const dt_factor_;
+ int const num_retries_;
+ static Logger& log_;
+};
+
+template<typename Ttraits_>
+Logger& BDSimulator<Ttraits_>::log_(Logger::get_logger("BDSimulator"));
+
+#endif /* BD_SIMULATOR_HPP */
diff --git a/ecell4/egfrd/CMakeLists.txt b/ecell4/egfrd/CMakeLists.txt
new file mode 100644
index 0000000..b0abe60
--- /dev/null
+++ b/ecell4/egfrd/CMakeLists.txt
@@ -0,0 +1,77 @@
+check_cxx_source_compiles("#include <math.h>
+int main() { double a = INFINITY; return (int)a * 0; }"
+ HAVE_DECL_INFINITY)
+check_cxx_source_compiles("#include <math.h>
+int main() { isfinite(0.); return 0; }"
+ HAVE_ISFINITE)
+check_cxx_source_compiles("#include <math.h>
+int main() { double a, b; sincos(0., &a, &b); return 0; }"
+ HAVE_SINCOS)
+
+# find_library(BOOST_REGEX_LIBRARIES boost_regex)
+
+configure_file(
+ ${PROJECT_SOURCE_DIR}/ecell4/egfrd/config.h.in
+ ${PROJECT_BINARY_DIR}/ecell4/egfrd/config.h)
+
+execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${PROJECT_BINARY_DIR}/ecell4/egfrd)
+
+if (NOT NO_BESSEL_TABLE)
+add_subdirectory(tablegen)
+endif()
+
+# add_definitions(-DHAVE_CONFIG_H -DHAVE_INLINE)
+add_definitions(-DHAVE_CONFIG_H)
+
+if (NO_SHARED)
+ return()
+endif()
+
+set(CPP_FILES
+ Logger.cpp ConsoleAppender.cpp utils.cpp findRoot.cpp funcSum.cpp
+ GreensFunction1DAbsAbs.cpp GreensFunction1DRadAbs.cpp
+ PairGreensFunction.cpp GreensFunction3D.cpp GreensFunction3DAbs.cpp
+ GreensFunction3DAbsSym.cpp GreensFunction3DRadAbsBase.cpp
+ GreensFunction3DRadAbs.cpp GreensFunction3DRadInf.cpp
+ GreensFunction3DSym.cpp SphericalBesselGenerator.cpp CylindricalBesselGenerator.cpp)
+
+set(HPP_FILES
+ Multi.hpp ReactionRecord.hpp sorted_list.hpp factorial.hpp ParticleContainerBase.hpp NetworkRulesAdapter.hpp Logger.hpp MatrixSpace.hpp DomainFactory.hpp abstract_set.hpp twofold_container.hpp ParticleTraits.hpp DomainID.hpp geometry.hpp generator.hpp ReactionRecorder.hpp AnalyticalPair.hpp utils.hpp DomainUtils.hpp EGFRDSimulator.hpp BDSimulator.hpp freeFunctions.hpp Real3Type.hpp ReactionRuleInfo.hpp BDPropagator.hpp VolumeClearer.hpp funcSum.hpp World.hpp OldDefs.hpp AnalyticalSin [...]
+ GreensFunction3D.hpp GreensFunction3DSym.hpp GreensFunction3DRadInf.hpp SphericalBesselGenerator.hpp GreensFunction1DAbsAbs.hpp PairGreensFunction.hpp GreensFunction3DRadAbsBase.hpp GreensFunction3DAbs.hpp GreensFunction3DRadAbs.hpp GreensFunction3DAbsSym.hpp GreensFunction1DRadAbs.hpp GreensFunction.hpp CylindricalBesselGenerator.hpp HalfOrderBesselGenerator.hpp
+ compat.h
+ egfrd.hpp structures.hpp)
+
+set(UTILS_HPP_FILES
+ utils/base_type_walker.hpp utils/memberwise_compare.hpp utils/array_helper.hpp utils/range_support.hpp utils/random.hpp utils/pair.hpp utils/fun_wrappers.hpp utils/reset.hpp utils/math.hpp utils/swap.hpp utils/unassignable_adapter.hpp utils/stringizer.hpp utils/array_traits.hpp utils/fun_composition.hpp utils/range.hpp utils/assoc_container_traits.hpp utils/reference_or_instance.hpp utils/pointer_as_ref.hpp utils/get_default_impl.hpp utils/map_adapter.hpp utils/pointer_preds.hpp)
+
+# CPP_FILES BasicNetworkRulesImpl.cpp NetworkRules.cpp SpeciesType.cpp StructureType.cpp
+# HPP_FILES StructureUtils.hpp EGFRDSimulatorFactory.hpp ParticleSimulatorFactory.hpp Model.hpp ParticleModel.hpp BasicNetworkRulesImpl.hpp NetworkRules.hpp ReactionRule.hpp SpeciesInfo.hpp BDSimulator.hpp SpeciesTypeID.hpp SpeciesType.hpp ParticleID.hpp StructureType.hpp bessel.hpp PyEventScheduler.hpp NetworkRulesWrapper.hpp BasicReactionRecorderImpl.hpp DynamicPriorityQueue.hpp EventScheduler.hpp SerialIDGenerator.hpp Surface.hpp SphericalSurface.hpp Structure.hpp CylindricalSurface.h [...]
+
+include_directories(${PROJECT_SOURCE_DIR}/ecell4/egfrd ${PROJECT_BINARY_DIR}/ecell4/egfrd)
+
+add_library(ecell4-egfrd SHARED
+ ${CPP_FILES} ${HPP_FILES} ${UTILS_HPP_FILES}
+ "${PROJECT_BINARY_DIR}/ecell4/egfrd/config.h")
+target_link_libraries(ecell4-egfrd ${GSL_LIBRARIES} ${GSL_CBLAS_LIBRARIES} ecell4-core)
+# target_link_libraries(ecell4-egfrd ecell4-core ${BOOST_REGEX_LIBRARIES})
+
+set(ECELL4_SHARED_DIRS ${CMAKE_CURRENT_BINARY_DIR}:${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+
+# add_subdirectory(tests)
+add_subdirectory(samples)
+
+install(TARGETS ecell4-egfrd DESTINATION lib)
+
+install(FILES ${HPP_FILES} "${PROJECT_BINARY_DIR}/ecell4/egfrd/config.h"
+ DESTINATION "include/ecell4/egfrd")
+
+if (NOT NO_BESSEL_TABLE)
+add_dependencies(ecell4-egfrd BesselTables)
+
+install(FILES ${HPP_FILES}
+ "${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp"
+ "${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp"
+ DESTINATION "include/ecell4/egfrd")
+endif()
+
+install(FILES ${UTILS_HPP_FILES} DESTINATION "include/ecell4/egfrd/utils")
diff --git a/ecell4/egfrd/COPYING b/ecell4/egfrd/COPYING
new file mode 100644
index 0000000..d60c31a
--- /dev/null
+++ b/ecell4/egfrd/COPYING
@@ -0,0 +1,340 @@
+ GNU GENERAL PUBLIC LICENSE
+ Version 2, June 1991
+
+ Copyright (C) 1989, 1991 Free Software Foundation, Inc.
+ 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+ Everyone is permitted to copy and distribute verbatim copies
+ of this license document, but changing it is not allowed.
+
+ Preamble
+
+ The licenses for most software are designed to take away your
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+TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY
+YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER
+PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
+POSSIBILITY OF SUCH DAMAGES.
+
+ END OF TERMS AND CONDITIONS
+
+ How to Apply These Terms to Your New Programs
+
+ If you develop a new program, and you want it to be of the greatest
+possible use to the public, the best way to achieve this is to make it
+free software which everyone can redistribute and change under these terms.
+
+ To do so, attach the following notices to the program. It is safest
+to attach them to the start of each source file to most effectively
+convey the exclusion of warranty; and each file should have at least
+the "copyright" line and a pointer to where the full notice is found.
+
+ <one line to give the program's name and a brief idea of what it does.>
+ Copyright (C) <year> <name of author>
+
+ This program is free software; you can redistribute it and/or modify
+ it under the terms of the GNU General Public License as published by
+ the Free Software Foundation; either version 2 of the License, or
+ (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU General Public License for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with this program; if not, write to the Free Software
+ Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+
+
+Also add information on how to contact you by electronic and paper mail.
+
+If the program is interactive, make it output a short notice like this
+when it starts in an interactive mode:
+
+ Gnomovision version 69, Copyright (C) year name of author
+ Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
+ This is free software, and you are welcome to redistribute it
+ under certain conditions; type `show c' for details.
+
+The hypothetical commands `show w' and `show c' should show the appropriate
+parts of the General Public License. Of course, the commands you use may
+be called something other than `show w' and `show c'; they could even be
+mouse-clicks or menu items--whatever suits your program.
+
+You should also get your employer (if you work as a programmer) or your
+school, if any, to sign a "copyright disclaimer" for the program, if
+necessary. Here is a sample; alter the names:
+
+ Yoyodyne, Inc., hereby disclaims all copyright interest in the program
+ `Gnomovision' (which makes passes at compilers) written by James Hacker.
+
+ <signature of Ty Coon>, 1 April 1989
+ Ty Coon, President of Vice
+
+This General Public License does not permit incorporating your program into
+proprietary programs. If your program is a subroutine library, you may
+consider it more useful to permit linking proprietary applications with the
+library. If this is what you want to do, use the GNU Library General
+Public License instead of this License.
diff --git a/ecell4/egfrd/ChangeLog b/ecell4/egfrd/ChangeLog
new file mode 100644
index 0000000..e69de29
diff --git a/ecell4/egfrd/ConsoleAppender.cpp b/ecell4/egfrd/ConsoleAppender.cpp
new file mode 100644
index 0000000..a3d4b0b
--- /dev/null
+++ b/ecell4/egfrd/ConsoleAppender.cpp
@@ -0,0 +1,24 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <cstdio>
+#include <cstring>
+
+#include "ConsoleAppender.hpp"
+
+ConsoleAppender::~ConsoleAppender() {}
+
+void ConsoleAppender::operator()(enum Logger::level lv, char const* name, char const** chunks)
+{
+ std::fprintf(stderr, "%s: %-8s ",
+ name, Logger::stringize_error_level(lv));
+ for (char const** p = chunks; *p; ++p)
+ std::fwrite(*p, sizeof(char), std::strlen(*p), stderr);
+ std::fputc('\n', stderr);
+}
+
+void ConsoleAppender::flush()
+{
+ std::fflush(stderr);
+}
diff --git a/ecell4/egfrd/ConsoleAppender.hpp b/ecell4/egfrd/ConsoleAppender.hpp
new file mode 100644
index 0000000..272c560
--- /dev/null
+++ b/ecell4/egfrd/ConsoleAppender.hpp
@@ -0,0 +1,21 @@
+#ifndef CONSOLE_LOGGER_HPP
+#define CONSOLE_LOGGER_HPP
+
+#include <string>
+
+#include "Logger.hpp"
+
+class ConsoleAppender: public LogAppender
+{
+public:
+ typedef LogAppender base_type;
+
+public:
+ virtual ~ConsoleAppender();
+
+ virtual void flush();
+
+ virtual void operator()(enum Logger::level lv, char const* name, char const** chunks);
+};
+
+#endif /* CONSOLE_LOGGER_HPP */
diff --git a/ecell4/egfrd/CylindricalBesselGenerator.cpp b/ecell4/egfrd/CylindricalBesselGenerator.cpp
new file mode 100644
index 0000000..c4a8127
--- /dev/null
+++ b/ecell4/egfrd/CylindricalBesselGenerator.cpp
@@ -0,0 +1,187 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <cassert>
+
+#include "compat.h"
+
+#include "CylindricalBesselGenerator.hpp"
+
+#ifndef NO_BESSEL_TABLE
+#include "CylindricalBesselTable.hpp"
+#endif
+
+
+#ifndef NO_BESSEL_TABLE
+static inline double hermite_interp(double x,
+ double x0, double dx,
+ double const* y_array)
+#else
+static inline double hermite_interp(double x,
+ double x0, double dx,
+ std::vector<double> const& y_array)
+#endif
+{
+ const double hinv = 1.0 / dx;
+
+ const size_t i = static_cast<size_t>((x - x0 ) * hinv);
+ const size_t index = i * 2;
+
+ const double x_lo = (x - x0) * hinv - i;
+ const double x_hi = 1.0 - x_lo;
+
+ const double y_lo = y_array[index];
+ const double ydot_lo = y_array[index + 1] * dx;
+ const double y_hi = y_array[index + 2];
+ const double ydot_hi = y_array[index + 3] * dx;
+
+ return x_hi * x_hi * (y_lo + x_lo * (2 * y_lo + ydot_lo))
+ + x_lo * x_lo * (y_hi + x_hi * (2 * y_hi - ydot_hi));
+}
+
+#ifndef NO_BESSEL_TABLE
+inline static Real interp(Real x_start, Real delta_x,
+ Real const* yTable, Real x)
+#else
+inline static Real interp(Real x_start, Real delta_x,
+ std::vector<double> const& yTable, Real x)
+#endif
+{
+ return hermite_interp(x, x_start, delta_x, yTable);
+}
+
+static Real _J(UnsignedInteger n, Real z)
+{
+ return gsl_sf_bessel_Jn(n, z);
+}
+
+static Real _Y(UnsignedInteger n, Real z)
+{
+ return gsl_sf_bessel_Yn(n, z);
+}
+
+CylindricalBesselGenerator const& CylindricalBesselGenerator::instance()
+{
+ static const CylindricalBesselGenerator cylindricalBesselGenerator;
+ return cylindricalBesselGenerator;
+}
+
+UnsignedInteger CylindricalBesselGenerator::getMinNJ()
+{
+ return cb_table::cj_table_min;
+}
+
+UnsignedInteger CylindricalBesselGenerator::getMinNY()
+{
+ return cb_table::cy_table_min;
+}
+
+UnsignedInteger CylindricalBesselGenerator::getMaxNJ()
+{
+ return cb_table::cj_table_max;
+}
+
+UnsignedInteger CylindricalBesselGenerator::getMaxNY()
+{
+ return cb_table::cy_table_max;
+}
+
+#ifndef NO_BESSEL_TABLE
+static cb_table::Table const* getCJTable(UnsignedInteger n)
+{
+ return cb_table::cj_table[n];
+}
+
+
+static cb_table::Table const* getCYTable(UnsignedInteger n)
+{
+ return cb_table::cy_table[n];
+}
+
+static inline Real _J_table(UnsignedInteger n, Real z)
+{
+ cb_table::Table const* tablen(getCJTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+
+static inline Real _Y_table(UnsignedInteger n, Real z)
+{
+ cb_table::Table const* tablen(getCYTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+#else
+cb_table::Table const* CylindricalBesselGenerator::getCJTable(UnsignedInteger n) const
+{
+ return &cj_table_[n];
+}
+
+
+cb_table::Table const* CylindricalBesselGenerator::getCYTable(UnsignedInteger n) const
+{
+ return &cy_table_[n];
+}
+
+Real CylindricalBesselGenerator::_J_table(UnsignedInteger n, Real z) const
+{
+ cb_table::Table const* tablen(getCJTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+
+Real CylindricalBesselGenerator::_Y_table(UnsignedInteger n, Real z) const
+{
+ cb_table::Table const* tablen(getCYTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+#endif
+
+Real CylindricalBesselGenerator::J(UnsignedInteger n, Real z) const
+{
+ if(n > getMaxNJ())
+ {
+ return _J(n, z);
+ }
+
+ const cb_table::Table* table(getCJTable(n));
+ assert(table != 0);
+
+ const Real minz(table->x_start + table->delta_x * 3);
+ const Real maxz(table->x_start + table->delta_x * (table->N-3));
+
+ if(z >= minz && z < maxz)
+ {
+ return _J_table(n, z);
+ }
+ else
+ {
+ return _J(n, z);
+ }
+}
+
+Real CylindricalBesselGenerator::Y(const UnsignedInteger n, const Real z) const
+{
+ if(n > getMaxNY())
+ {
+ return _Y(n, z);
+ }
+
+ const cb_table::Table* table(getCYTable(n));
+ assert(table != 0);
+
+ const Real minz(table->x_start + table->delta_x * 3);
+ const Real maxz(table->x_start + table->delta_x * (table->N-3));
+
+ if(z >= minz && z < maxz)
+ {
+ return _Y_table(n, z);
+ }
+ else
+ {
+ return _Y(n, z);
+ }
+}
+
diff --git a/ecell4/egfrd/CylindricalBesselGenerator.hpp b/ecell4/egfrd/CylindricalBesselGenerator.hpp
new file mode 100644
index 0000000..480a78e
--- /dev/null
+++ b/ecell4/egfrd/CylindricalBesselGenerator.hpp
@@ -0,0 +1,109 @@
+#ifndef __CYLINDRICALBESSELGENERATOR_HPP
+#define __CYLINDRICALBESSELGENERATOR_HPP
+
+#include <cmath>
+
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_sf_bessel.h>
+
+#include "Defs.hpp"
+
+// #define NO_BESSEL_TABLE
+
+#ifdef NO_BESSEL_TABLE
+#include "tablegen/cjy_table.hpp"
+
+namespace cb_table
+{
+
+struct Table
+{
+ unsigned int N;
+ double x_start;
+ double delta_x;
+ std::vector<double> y;
+};
+
+const unsigned int cj_table_min = 0;
+const unsigned int cj_table_max = 50;
+const unsigned int cy_table_min = 0;
+const unsigned int cy_table_max = 50;
+const unsigned int cjy_table_resolution = 35;
+
+} // sb_table
+#endif
+
+
+class CylindricalBesselGenerator
+{
+
+ typedef UnsignedInteger Index;
+
+public:
+
+ CylindricalBesselGenerator()
+ {
+#ifdef NO_BESSEL_TABLE
+ // std::cout << "CylindricalBesselGenerator::CylindricalBesselGenerator() was called."<< std::endl;
+ cjy_table table = JnYn(std::max(cb_table::cj_table_max, cb_table::cy_table_max), cb_table::cjy_table_resolution);
+
+ cj_table_.resize(cb_table::cj_table_max + 1);
+ for (unsigned int n(cb_table::cj_table_min); n<= cb_table::cj_table_max; ++n)
+ {
+ const int start(searchsorted(table.z, minz_j(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_j(n)));
+ const std::vector<double> js(get_sub_sequence_from_matrix2(table.j, table.jdot, n, start, end));
+
+ const cb_table::Table cj_table_n = {end - start, z_start, table.delta, js};
+ cj_table_[n] = cj_table_n;
+ }
+
+ cj_table_.resize(cb_table::cy_table_max + 1);
+ for (unsigned int n(cb_table::cy_table_min); n<= cb_table::cy_table_max; ++n)
+ {
+ const int start(searchsorted(table.z, minz_y(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_y(n)));
+ const std::vector<double> ys(get_sub_sequence_from_matrix2(table.y, table.ydot, n, start, end));
+
+ const cb_table::Table cy_table_n = {end - start, z_start, table.delta, ys};
+ cy_table_[n] = cy_table_n;
+ }
+ // std::cout << "CylindricalBesselGenerator::CylindricalBesselGenerator() was done."<< std::endl;
+#endif
+ }
+
+ ~CylindricalBesselGenerator()
+ {
+ ; // do nothing
+ }
+
+ Real J(UnsignedInteger n, Real z) const;
+
+ Real Y(UnsignedInteger n, Real z) const;
+
+ static UnsignedInteger getMinNJ();
+ static UnsignedInteger getMinNY();
+ static UnsignedInteger getMaxNJ();
+ static UnsignedInteger getMaxNY();
+
+ static CylindricalBesselGenerator const& instance();
+
+#ifdef NO_BESSEL_TABLE
+ Real _J_table(UnsignedInteger n, Real z) const;
+ Real _Y_table(UnsignedInteger n, Real z) const;
+ cb_table::Table const* getCJTable(UnsignedInteger n) const;
+ cb_table::Table const* getCYTable(UnsignedInteger n) const;
+
+private:
+
+ std::vector<cb_table::Table> cj_table_;
+ std::vector<cb_table::Table> cy_table_;
+#endif
+};
+
+
+
+
+#endif /* __CYLINDRICALBESSELGENERATOR_HPP */
diff --git a/ecell4/egfrd/Defs.hpp b/ecell4/egfrd/Defs.hpp
new file mode 100644
index 0000000..3e79f5b
--- /dev/null
+++ b/ecell4/egfrd/Defs.hpp
@@ -0,0 +1,29 @@
+#if !defined( __DEFS_HPP )
+#define __DEFS_HPP
+
+#include <cstddef>
+#include <ecell4/core/types.hpp>
+
+// typedef double Real;
+// typedef long int Integer;
+// typedef unsigned long int UnsignedInteger;
+typedef ecell4::Real Real;
+typedef ecell4::Integer Integer;
+typedef unsigned long int UnsignedInteger;
+typedef size_t Index;
+
+// stringifiers. see preprocessor manual
+#define XSTR( S ) STR( S )
+#define STR( S ) #S
+
+#define THROW_UNLESS( CLASS, EXPRESSION ) \
+ if( ! ( EXPRESSION ) )\
+ {\
+ throw CLASS( "Check [" + std::string( STR( EXPRESSION ) ) +\
+ "] failed." );\
+ }\
+
+
+#define IGNORE_RETURN (void)
+
+#endif // __DEFS_HPP
diff --git a/ecell4/egfrd/Domain.hpp b/ecell4/egfrd/Domain.hpp
new file mode 100644
index 0000000..4c949cc
--- /dev/null
+++ b/ecell4/egfrd/Domain.hpp
@@ -0,0 +1,112 @@
+#ifndef DOMAIN_HPP
+#define DOMAIN_HPP
+
+#include <string>
+#include <cstddef>
+#include <boost/format.hpp>
+#include <boost/lexical_cast.hpp>
+
+template<typename Ttraits_>
+class ImmutativeDomainVisitor;
+
+template<typename Ttraits_>
+class MutativeDomainVisitor;
+
+template<typename Ttraits_>
+class Domain
+{
+public:
+ typedef Ttraits_ traits_type;
+ typedef std::size_t size_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::position_type position_type;
+ typedef typename traits_type::world_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::domain_id_type identifier_type;
+ typedef typename traits_type::shell_id_type shell_id_type;
+ typedef typename traits_type::event_id_pair_type event_id_pair_type;
+ typedef typename traits_type::time_type time_type;
+
+public:
+ virtual ~Domain() {}
+
+ Domain(identifier_type const& id)
+ : id_(id), last_time_(0.), dt_(0.) {}
+
+ identifier_type const& id() const
+ {
+ return id_;
+ }
+
+ event_id_pair_type const& event() const
+ {
+ return event_;
+ }
+
+ event_id_pair_type& event()
+ {
+ return event_;
+ }
+
+ time_type const& last_time() const
+ {
+ return last_time_;
+ }
+
+ time_type& last_time()
+ {
+ return last_time_;
+ }
+
+ time_type const& dt() const
+ {
+ return dt_;
+ }
+
+ time_type& dt()
+ {
+ return dt_;
+ }
+
+ virtual size_type num_shells() const = 0;
+
+ virtual size_type multiplicity() const = 0;
+
+ virtual char const* type_name() const = 0;
+
+ virtual std::string as_string() const
+ {
+ return (boost::format(
+ "%s(id=%s, event=%s, last_time=%.16g, dt=%.16g)") %
+ type_name() %
+ boost::lexical_cast<std::string>(id_).c_str() %
+ boost::lexical_cast<std::string>(event_.first).c_str() %
+ last_time_ % dt_).str();
+ }
+
+ virtual void accept(ImmutativeDomainVisitor<traits_type> const&) const = 0;
+
+ virtual void accept(MutativeDomainVisitor<traits_type> const&) = 0;
+
+protected:
+ identifier_type id_;
+ event_id_pair_type event_;
+ time_type last_time_;
+ time_type dt_;
+};
+
+template<typename Tstrm, typename Ttraits, typename TdomTraits>
+inline std::basic_ostream<Tstrm, Ttraits>&
+operator<<(std::basic_ostream<Tstrm, Ttraits>& lhs,
+ Domain<TdomTraits> const& rhs)
+{
+ lhs << rhs.as_string();
+ return lhs;
+}
+
+template<typename Ttraits>
+inline char const* retrieve_domain_type_name(Domain<Ttraits> const&)
+{
+ return "Domain";
+}
+
+#endif /* DOMAIN_HPP */
diff --git a/ecell4/egfrd/DomainFactory.hpp b/ecell4/egfrd/DomainFactory.hpp
new file mode 100644
index 0000000..181163a
--- /dev/null
+++ b/ecell4/egfrd/DomainFactory.hpp
@@ -0,0 +1,33 @@
+#ifndef DOMAIN_FACTORY_HPP
+#define DOMAIN_FACTORY_HPP
+
+template<typename Ttraits_>
+struct DomainFactory
+{
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::position_type position_type;
+ typedef typename traits_type::world_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::shell_id_pair shell_id_pair;
+ typedef typename traits_type::shell_id_type shell_id_type;
+ typedef typename traits_type::single_type single_type;
+ typedef typename traits_type::pair_type pair_type;
+ typedef typename traits_type::domain_id_type domain_id_type;
+ typedef typename traits_type::network_rules_type network_rules_type;
+
+ virtual single_type*
+ create_single(domain_id_type const& domain_id,
+ particle_id_pair const& particle_id_pair,
+ shell_id_pair const& shell_id_pair,
+ typename network_rules_type::reaction_rule_vector const& reactions) const = 0;
+
+ virtual pair_type*
+ create_pair(domain_id_type const& domain_id,
+ position_type const& com,
+ particle_id_pair const& single1,
+ particle_id_pair const& single2,
+ shell_id_pair const& shell_id_pair,
+ typename network_rules_type::reaction_rule_vector const& reactions) const = 0;
+};
+
+#endif /* DOMAIN_FACTORY_HPP */
diff --git a/ecell4/egfrd/DomainID.hpp b/ecell4/egfrd/DomainID.hpp
new file mode 100644
index 0000000..bf358e5
--- /dev/null
+++ b/ecell4/egfrd/DomainID.hpp
@@ -0,0 +1,40 @@
+#ifndef DOMAIN_ID_HPP
+#define DOMAIN_ID_HPP
+
+#include <ecell4/core/config.h>
+#include <ecell4/core/hash.hpp>
+
+#include <ostream>
+// #include "Identifier.hpp"
+#include <ecell4/core/Identifier.hpp>
+
+struct DomainID: public ecell4::Identifier<DomainID, unsigned long long, int>
+{
+ typedef ecell4::Identifier<DomainID, unsigned long long, int> base_type;
+
+ DomainID(value_type const& value = value_type(0, 0))
+ : base_type(value) {}
+};
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<>
+struct hash<DomainID>
+{
+ std::size_t operator()(DomainID const& val) const
+ {
+ return static_cast<std::size_t>(val().first ^ val().second);
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+template<typename Tstrm_>
+inline std::basic_ostream<Tstrm_>& operator<<(std::basic_ostream<Tstrm_>& strm,
+ const DomainID& v)
+{
+ strm << "DID(" << v().first << ":" << v().second << ")";
+ return strm;
+}
+
+#endif /* DOMAIN_ID_HPP */
diff --git a/ecell4/egfrd/DomainUtils.hpp b/ecell4/egfrd/DomainUtils.hpp
new file mode 100644
index 0000000..28ffd31
--- /dev/null
+++ b/ecell4/egfrd/DomainUtils.hpp
@@ -0,0 +1,116 @@
+#ifndef DOMAIN_UTILS_HPP
+#define DOMAIN_UTILS_HPP
+
+#include "exceptions.hpp"
+#include "Single.hpp"
+#include "Pair.hpp"
+#include "GreensFunction3DAbsSym.hpp"
+
+template<typename Ttraits_>
+struct DomainUtils
+{
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::spherical_shell_type spherical_shell_type;
+ typedef typename traits_type::cylindrical_shell_type cylindrical_shell_type;
+ typedef typename traits_type::domain_type domain_type;
+ typedef Single<Ttraits_, spherical_shell_type> spherical_single_type;
+ typedef Single<Ttraits_, cylindrical_shell_type> cylindrical_single_type;
+ typedef Pair<Ttraits_, spherical_shell_type> spherical_pair_type;
+ typedef Pair<Ttraits_, cylindrical_shell_type> cylindrical_pair_type;
+
+ static length_type calculate_mobility_radius(spherical_single_type const& dom)
+ {
+ return dom.shell().second.shape().radius() - dom.particle().second.shape().radius();
+ }
+
+ static length_type calculate_mobility_radius(cylindrical_single_type const& dom)
+ {
+ return dom.shell().second.shape().size() - dom.particle().second.shape().radius();
+ }
+
+ static length_type calculate_mobility_radius(domain_type const& dom)
+ {
+ {
+ spherical_single_type const* x(
+ dynamic_cast<spherical_single_type const*>(&dom));
+ if (x)
+ {
+ return calculate_mobility_radius(*x);
+ }
+ }
+ {
+ cylindrical_single_type const* x(
+ dynamic_cast<cylindrical_single_type const*>(&dom));
+ if (x)
+ {
+ return calculate_mobility_radius(*x);
+ }
+ }
+ throw unsupported("unsupported domain type");
+ }
+
+ static length_type get_shell_size(spherical_single_type const& dom)
+ {
+ return dom.shell().second.radius();
+ }
+
+ static length_type get_shell_size(cylindrical_single_type const& dom)
+ {
+ return dom.shell().second.radius();
+ }
+
+ static length_type get_shell_size(spherical_pair_type const& dom)
+ {
+ return dom.shell().second.radius();
+ }
+
+ static length_type get_shell_size(cylindrical_pair_type const& dom)
+ {
+ return dom.shell().second.radius();
+ }
+
+ static length_type get_shell_size(domain_type const& dom)
+ {
+ {
+ spherical_single_type const* x(
+ dynamic_cast<spherical_single_type const*>(&dom));
+ if (x)
+ {
+ return get_shell_size(*x);
+ }
+ }
+ {
+ cylindrical_single_type const* x(
+ dynamic_cast<cylindrical_single_type const*>(&dom));
+ if (x)
+ {
+ return get_shell_size(*x);
+ }
+ }
+ {
+ spherical_pair_type const* x(
+ dynamic_cast<spherical_pair_type const*>(&dom));
+ if (x)
+ {
+ return get_shell_size(*x);
+ }
+ }
+ {
+ cylindrical_pair_type const* x(
+ dynamic_cast<cylindrical_pair_type const*>(&dom));
+ if (x)
+ {
+ return get_shell_size(*x);
+ }
+ }
+ throw unsupported("unsupported domain type");
+ }
+
+ template<typename Tdom_>
+ static GreensFunction3DAbsSym get_com_greens_function(Tdom_ const& dom)
+ {
+ return GreensFunction3DAbsSym(dom)
+ }
+};
+
+#endif /* DOMAIN_UTILS_HPP */
diff --git a/ecell4/egfrd/EGFRDSimulator.hpp b/ecell4/egfrd/EGFRDSimulator.hpp
new file mode 100644
index 0000000..f4d55fd
--- /dev/null
+++ b/ecell4/egfrd/EGFRDSimulator.hpp
@@ -0,0 +1,4243 @@
+#ifndef EGFRDSIMULATOR_HPP
+#define EGFRDSIMULATOR_HPP
+
+#include <boost/bind.hpp>
+#include <boost/array.hpp>
+#include <boost/format.hpp>
+#include <boost/foreach.hpp>
+#include <boost/optional.hpp>
+#include <boost/lexical_cast.hpp>
+#include <boost/scoped_ptr.hpp>
+#include <boost/shared_ptr.hpp>
+#include <boost/fusion/container/map.hpp>
+#include <boost/fusion/algorithm/iteration/for_each.hpp>
+#include <boost/fusion/sequence/intrinsic/at_key.hpp>
+#include <boost/fusion/sequence/intrinsic/value_at_key.hpp>
+#include <boost/fusion/include/at_key.hpp>
+#include <boost/none_t.hpp>
+#include <boost/variant.hpp>
+
+#include <gsl/gsl_sf_log.h>
+
+#include <ecell4/core/get_mapper_mf.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/EventScheduler.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+
+#include "utils/array_helper.hpp"
+//#include "utils/get_mapper_mf.hpp"
+#include "utils/fun_composition.hpp"
+#include "utils/fun_wrappers.hpp"
+#include "utils/pointer_as_ref.hpp"
+#include "utils/pair.hpp"
+#include "utils/math.hpp"
+#include "utils/stringizer.hpp"
+#include "ShellID.hpp"
+#include "DomainID.hpp"
+#include "Shell.hpp"
+//#include "EventScheduler.hpp"
+#include "PairGreensFunction.hpp"
+#include "ParticleSimulator.hpp"
+#include "MatrixSpace.hpp"
+#include "AnalyticalSingle.hpp"
+#include "AnalyticalPair.hpp"
+#include "Multi.hpp"
+#include "GreensFunction3DRadAbs.hpp"
+#include "GreensFunction3DRadInf.hpp"
+#include "GreensFunction3DAbsSym.hpp"
+#include "GreensFunction3DAbs.hpp"
+#include "GreensFunction3D.hpp"
+
+
+template<typename Tworld_>
+struct EGFRDSimulatorTraitsBase: public ParticleSimulatorTraitsBase<Tworld_>
+{
+ typedef ParticleSimulatorTraitsBase<Tworld_> base_type;
+ typedef Tworld_ world_type;
+
+ typedef ShellID shell_id_type;
+ typedef DomainID domain_id_type;
+ typedef ecell4::SerialIDGenerator<shell_id_type> shell_id_generator;
+ typedef ecell4::SerialIDGenerator<domain_id_type> domain_id_generator;
+ typedef Domain<EGFRDSimulatorTraitsBase> domain_type;
+ typedef std::pair<const domain_id_type, boost::shared_ptr<domain_type> > domain_id_pair;
+ typedef ecell4::EventScheduler event_scheduler_type; // base_type::time_type == ecell4::Real
+ // typedef EventScheduler<typename base_type::time_type> event_scheduler_type;
+
+ typedef typename event_scheduler_type::identifier_type event_id_type;
+ typedef typename event_scheduler_type::value_type event_id_pair_type;
+ typedef ecell4::Event event_type;
+
+ template<typename Tshape_>
+ struct shell_generator
+ {
+ typedef Shell<Tshape_, domain_id_type> type;
+ };
+
+ static const Real safety();
+ static const Real single_shell_factor();
+ static const Real default_dt_factor();
+ static const Real cutoff_factor();
+
+ static const Real SAFETY;
+ static const Real SINGLE_SHELL_FACTOR;
+ static const Real DEFAULT_DT_FACTOR;
+ static const Real CUTOFF_FACTOR;
+};
+
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::safety() { return 1. + 1e-5; }
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::single_shell_factor() { return 0.1; }
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::default_dt_factor() { return 1e-5; }
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::cutoff_factor() { return 5.6; }
+
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::SAFETY = EGFRDSimulatorTraitsBase<Tworld_>::safety();
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::SINGLE_SHELL_FACTOR = EGFRDSimulatorTraitsBase<Tworld_>::single_shell_factor();
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::DEFAULT_DT_FACTOR = EGFRDSimulatorTraitsBase<Tworld_>::default_dt_factor();
+template<typename Tworld_>
+const Real EGFRDSimulatorTraitsBase<Tworld_>::CUTOFF_FACTOR = EGFRDSimulatorTraitsBase<Tworld_>::cutoff_factor();
+
+namespace detail {
+
+template<typename T_>
+struct get_greens_function {};
+
+template<>
+struct get_greens_function<ecell4::Sphere>
+{
+ typedef GreensFunction3DAbsSym type;
+};
+
+// template<>
+// struct get_greens_function<Cylinder>
+// {
+// typedef GreensFunction3DAbsSym type;
+// };
+//
+// template<>
+// struct get_greens_function<Sphere>
+// {
+// typedef GreensFunction3DAbsSym type;
+// };
+
+template<>
+struct get_greens_function<ecell4::Cylinder>
+{
+ typedef GreensFunction3DAbsSym type;
+};
+
+template<typename T_>
+struct get_pair_greens_function {};
+
+template<>
+struct get_pair_greens_function<ecell4::Sphere>
+{
+ typedef GreensFunction3DRadAbs iv_type;
+ typedef GreensFunction3DAbsSym com_type;
+};
+
+template<>
+struct get_pair_greens_function<ecell4::Cylinder>
+{
+ typedef GreensFunction3DRadAbs iv_type;
+ typedef GreensFunction3DAbsSym com_type;
+};
+
+// template<>
+// struct get_pair_greens_function<Sphere>
+// {
+// typedef GreensFunction3DRadAbs iv_type;
+// typedef GreensFunction3DAbsSym com_type;
+// };
+//
+// template<>
+// struct get_pair_greens_function<Cylinder>
+// {
+// typedef GreensFunction3DRadAbs iv_type;
+// typedef GreensFunction3DAbsSym com_type;
+// };
+
+} // namespace detail
+
+template<typename Ttraits_>
+class EGFRDSimulator;
+
+template<typename Ttraits_>
+struct ImmutativeDomainVisitor
+{
+ typedef typename EGFRDSimulator<Ttraits_>::multi_type multi_type;
+ typedef typename EGFRDSimulator<Ttraits_>::spherical_single_type spherical_single_type;
+ typedef typename EGFRDSimulator<Ttraits_>::cylindrical_single_type cylindrical_single_type;
+ typedef typename EGFRDSimulator<Ttraits_>::spherical_pair_type spherical_pair_type;
+ typedef typename EGFRDSimulator<Ttraits_>::cylindrical_pair_type cylindrical_pair_type;
+
+ virtual ~ImmutativeDomainVisitor() {}
+
+ virtual void operator()(multi_type const&) const = 0;
+
+ virtual void operator()(spherical_single_type const&) const = 0;
+
+ virtual void operator()(cylindrical_single_type const&) const = 0;
+
+ virtual void operator()(spherical_pair_type const&) const = 0;
+
+ virtual void operator()(cylindrical_pair_type const&) const = 0;
+};
+
+template<typename Ttraits_>
+struct MutativeDomainVisitor
+{
+ typedef typename EGFRDSimulator<Ttraits_>::multi_type multi_type;
+ typedef typename EGFRDSimulator<Ttraits_>::spherical_single_type spherical_single_type;
+ typedef typename EGFRDSimulator<Ttraits_>::cylindrical_single_type cylindrical_single_type;
+ typedef typename EGFRDSimulator<Ttraits_>::spherical_pair_type spherical_pair_type;
+ typedef typename EGFRDSimulator<Ttraits_>::cylindrical_pair_type cylindrical_pair_type;
+
+ virtual ~MutativeDomainVisitor() {}
+
+ virtual void operator()(multi_type&) const = 0;
+
+ virtual void operator()(spherical_single_type&) const = 0;
+
+ virtual void operator()(cylindrical_single_type&) const = 0;
+
+ virtual void operator()(spherical_pair_type&) const = 0;
+
+ virtual void operator()(cylindrical_pair_type&) const = 0;
+};
+
+
+#define CHECK(expr) \
+ do \
+ { \
+ if (!(expr)) { retval = false; LOG_DEBUG(("checking [%s] failed", #expr)); } \
+ } while (0)
+
+template<typename Ttraits_>
+class EGFRDSimulator: public ParticleSimulator<Ttraits_>
+{
+public:
+ typedef Ttraits_ traits_type;
+ typedef ParticleSimulator<Ttraits_> base_type;
+
+ // typedef typename base_type::sphere_type sphere_type;
+ // typedef typename base_type::cylinder_type cylinder_type;
+ typedef typename base_type::model_type model_type;
+
+ typedef typename traits_type::world_type world_type;
+ typedef typename traits_type::domain_id_type domain_id_type;
+ typedef typename traits_type::shell_id_type shell_id_type;
+ typedef typename traits_type::template shell_generator<ecell4::Sphere>::type spherical_shell_type;
+ typedef typename traits_type::template shell_generator<ecell4::Cylinder>::type cylindrical_shell_type;
+ // typedef typename traits_type::template shell_generator<sphere_type>::type spherical_shell_type;
+ // typedef typename traits_type::template shell_generator<cylinder_type>::type cylindrical_shell_type;
+ typedef typename traits_type::domain_type domain_type;
+ typedef typename traits_type::domain_id_pair domain_id_pair;
+ typedef typename traits_type::time_type time_type;
+ typedef typename traits_type::shell_id_generator shell_id_generator;
+ typedef typename traits_type::domain_id_generator domain_id_generator;
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef typename traits_type::reaction_record_type reaction_record_type;
+ typedef typename traits_type::reaction_recorder_type reaction_recorder_type;
+ typedef typename traits_type::event_scheduler_type event_scheduler_type;
+ typedef typename traits_type::event_type event_type;
+ typedef typename traits_type::event_id_type event_id_type;
+ typedef typename traits_type::event_id_pair_type event_id_pair_type;
+
+ typedef typename world_type::traits_type::length_type length_type;
+ typedef typename world_type::traits_type::position_type position_type;
+ typedef typename world_type::traits_type::rng_type rng_type;
+ typedef typename world_type::traits_type::particle_type particle_type;
+ typedef typename world_type::traits_type::D_type D_type;
+ typedef typename world_type::traits_type::molecule_info_type molecule_info_type;
+ typedef typename world_type::traits_type::species_id_type species_id_type;
+ typedef typename world_type::traits_type::structure_type structure_type;
+ typedef typename world_type::particle_shape_type particle_shape_type;
+ typedef typename world_type::traits_type::particle_id_type particle_id_type;
+ typedef typename world_type::particle_id_pair particle_id_pair;
+ typedef typename world_type::particle_id_pair_and_distance particle_id_pair_and_distance;
+ typedef typename world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ typedef std::pair<const shell_id_type, spherical_shell_type> spherical_shell_id_pair;
+ typedef std::pair<const shell_id_type, cylindrical_shell_type> cylindrical_shell_id_pair;
+
+
+ typedef typename world_type::traits_type::particle_simulation_structure_type
+ particle_simulation_structure_type;
+ // typedef typename world_type::traits_type::spherical_surface_type
+ // spherical_surface_type;
+ // typedef typename world_type::traits_type::cylindrical_surface_type
+ // cylindrical_surface_type;
+ // typedef typename world_type::traits_type::planar_surface_type planar_surface_type;
+ typedef typename world_type::traits_type::cuboidal_region_type cuboidal_region_type;
+
+ typedef typename ReactionRecorderWrapper<reaction_record_type>::reaction_info_type reaction_info_type;
+
+ typedef Single<traits_type> single_type;
+ typedef Pair<traits_type> pair_type;
+ typedef Multi<EGFRDSimulator> multi_type;
+ typedef ShapedDomain<traits_type> shaped_domain_type;
+ typedef AnalyticalSingle<traits_type, spherical_shell_type> spherical_single_type;
+ typedef AnalyticalSingle<traits_type, cylindrical_shell_type> cylindrical_single_type;
+ typedef AnalyticalPair<traits_type, spherical_shell_type> spherical_pair_type;
+ typedef AnalyticalPair<traits_type, cylindrical_shell_type> cylindrical_pair_type;
+
+ typedef boost::variant<boost::none_t, spherical_shell_type, cylindrical_shell_type> shell_variant_type;
+
+ enum domain_kind
+ {
+ NONE = 0,
+ SPHERICAL_SINGLE,
+ CYLINDRICAL_SINGLE,
+ SPHERICAL_PAIR,
+ CYLINDRICAL_PAIR,
+ MULTI,
+ NUM_DOMAIN_KINDS
+ };
+
+ enum single_event_kind
+ {
+ SINGLE_EVENT_REACTION,
+ SINGLE_EVENT_ESCAPE,
+ NUM_SINGLE_EVENT_KINDS
+ };
+
+ enum pair_event_kind
+ {
+ PAIR_EVENT_SINGLE_REACTION_0,
+ PAIR_EVENT_SINGLE_REACTION_1,
+ PAIR_EVENT_COM_ESCAPE,
+ PAIR_EVENT_IV_UNDETERMINED,
+ PAIR_EVENT_IV_ESCAPE,
+ PAIR_EVENT_IV_REACTION,
+ NUM_PAIR_EVENT_KINDS
+ };
+
+protected:
+ typedef boost::fusion::map<
+ boost::fusion::pair<spherical_shell_type,
+ MatrixSpace<spherical_shell_type,
+ shell_id_type, ecell4::utils::get_mapper_mf>*>,
+ boost::fusion::pair<cylindrical_shell_type, MatrixSpace<cylindrical_shell_type,
+ shell_id_type, ecell4::utils::get_mapper_mf>*> >
+ shell_matrix_map_type;
+ typedef typename boost::remove_pointer<
+ typename boost::fusion::result_of::value_at_key<
+ shell_matrix_map_type,
+ spherical_shell_type>::type>::type
+ spherical_shell_matrix_type;
+ typedef typename boost::remove_pointer<
+ typename boost::fusion::result_of::value_at_key<
+ shell_matrix_map_type,
+ cylindrical_shell_type>::type>::type
+ cylindrical_shell_matrix_type;
+ typedef typename ecell4::utils::get_mapper_mf<domain_id_type, boost::shared_ptr<domain_type> >::type domain_map;
+ typedef typename network_rules_type::reaction_rules reaction_rules;
+ typedef typename network_rules_type::reaction_rule_type reaction_rule_type;
+ typedef typename traits_type::rate_type rate_type;
+
+ class birth_event: public event_type
+ {
+ public:
+ birth_event(time_type time, const reaction_rule_type& rr)
+ : event_type(time), rr_(rr)
+ {
+ ;
+ }
+
+ virtual ~birth_event() {}
+
+ const reaction_rule_type& reaction_rule() const
+ {
+ return rr_;
+ }
+
+ protected:
+ reaction_rule_type rr_;
+ };
+
+ struct domain_event_base: public event_type
+ {
+ domain_event_base(time_type time): event_type(time) {}
+
+ virtual domain_type& domain() const = 0;
+ };
+
+ template<typename Tdomain_, typename TeventKind_>
+ class domain_event: public domain_event_base
+ {
+ public:
+ typedef domain_event_base base_type;
+ typedef Tdomain_ domain_type;
+ typedef TeventKind_ event_kind_type;
+
+ public:
+ virtual domain_type& domain() const { return domain_; }
+
+ virtual ~domain_event() {}
+
+ event_kind_type kind() const { return kind_; }
+
+ domain_event(time_type time,
+ domain_type& domain,
+ event_kind_type kind)
+ : base_type(time), domain_(domain), kind_(kind) {}
+
+ private:
+ domain_type& domain_;
+ event_kind_type kind_;
+ };
+
+ typedef domain_event<single_type, single_event_kind> single_event;
+ typedef domain_event<pair_type, pair_event_kind> pair_event;
+
+ class multi_event: public domain_event_base
+ {
+ public:
+ typedef domain_event_base base_type;
+ typedef multi_type domain_type;
+
+ public:
+ virtual domain_type& domain() const { return domain_; }
+
+ virtual ~multi_event() {}
+
+ multi_event(time_type time,
+ domain_type& domain)
+ : base_type(time), domain_(domain) {}
+
+ private:
+ domain_type& domain_;
+ };
+
+ struct intruder_collector
+ {
+ intruder_collector(world_type const& world,
+ particle_shape_type const& cmp,
+ domain_id_type const& ignore)
+ : world(world), cmp(cmp), ignore(ignore),
+ closest(domain_id_type(),
+ std::numeric_limits<length_type>::infinity()) {}
+
+ template<typename Titer>
+ void operator()(Titer const& i, position_type const& off)
+ {
+ domain_id_type const& did((*i).second.did());
+ if (did == ignore)
+ return;
+
+ length_type const distance(
+ world.distance(
+ shape(offset((*i).second, off)), cmp.position()));
+ if (distance > cmp.radius())
+ {
+ if (distance < closest.second)
+ {
+ closest.first = did;
+ closest.second = distance;
+ }
+ }
+ else
+ {
+ if (!intruders.container())
+ {
+ intruders.container().set(new std::vector<domain_id_type>());
+ }
+ intruders.push_no_duplicate(did);
+ }
+ }
+
+ world_type const& world;
+ particle_shape_type cmp;
+ domain_id_type ignore;
+ std::pair<domain_id_type, length_type> closest;
+ sorted_list<std::vector<domain_id_type>,
+ std::less<domain_id_type>,
+ pointer_as_ref<std::vector<domain_id_type> > > intruders;
+ };
+
+ struct no_filter
+ {
+ bool operator()(domain_id_type const&) const { return true; }
+ };
+
+ struct one_id_filter
+ {
+ bool operator()(domain_id_type const& did) const { return did != ignore; }
+ one_id_filter(domain_id_type const& did): ignore(did) {}
+
+ domain_id_type const ignore;
+ };
+
+ template<typename TfilterFn_>
+ struct domain_collector
+ {
+ typedef TfilterFn_ filter_function;
+
+ domain_collector(world_type const& world,
+ particle_shape_type const& cmp,
+ filter_function const& filter)
+ : world(world), cmp(cmp), filter(filter) {}
+
+ template<typename Titer>
+ void operator()(Titer const& i, position_type const& off)
+
+ {
+ domain_id_type const& did((*i).second.did());
+ if (!filter(did))
+ return;
+
+ length_type const distance(world.distance(shape(offset((*i).second, off)), cmp.position()));
+ if (distance < cmp.radius())
+ {
+ if (!neighbors.container())
+ {
+ neighbors.container().set(new std::vector<domain_id_type>());
+ }
+ neighbors.push_no_duplicate(did);
+ }
+ }
+
+ world_type const& world;
+ particle_shape_type cmp;
+ filter_function const& filter;
+
+ std::pair<domain_id_type, length_type> closest;
+ sorted_list<std::vector<domain_id_type>,
+ std::less<domain_id_type>,
+ pointer_as_ref<std::vector<domain_id_type> > > neighbors;
+ };
+
+ template<typename TdidSet_>
+ struct closest_object_finder
+ {
+ typedef TdidSet_ domain_id_set;
+
+ closest_object_finder(world_type const& world,
+ position_type const& cmp,
+ domain_id_set const& ignore)
+ : world(world), cmp(cmp), ignore(ignore),
+ closest(domain_id_type(),
+ std::numeric_limits<length_type>::infinity()) {}
+
+ template<typename Titer>
+ void operator()(Titer const& i, position_type const& off)
+ {
+ domain_id_type const& did((*i).second.did());
+ if (collection_contains(ignore, did))
+ return;
+
+ length_type const distance(world.distance(shape(offset((*i).second, off)), cmp));
+ if (distance < closest.second)
+ {
+ closest.first = did;
+ closest.second = distance;
+ }
+ }
+
+ world_type const& world;
+ position_type cmp;
+ domain_id_set const& ignore;
+ std::pair<domain_id_type, length_type> closest;
+ };
+
+ template<typename Tcol_>
+ struct shell_collector_applier
+ {
+ typedef Tcol_ collector_type;
+
+ shell_collector_applier(collector_type& col,
+ position_type const& pos)
+ : col_(col), pos_(pos) {}
+
+ template<typename T>
+ void operator()(T const& smat) const
+ {
+ world_type::traits_type::each_neighbor(*smat.second, col_, pos_);
+ }
+
+ private:
+ collector_type& col_;
+ position_type pos_;
+ };
+
+ template<typename Tmap_>
+ struct domain_shell_map_builder
+ {
+ typedef Tmap_ domain_shell_association;
+ domain_shell_map_builder(world_type const& world,
+ domain_shell_association& did_map)
+ : world_(world), did_map_(did_map) {}
+
+ template<typename T>
+ void operator()(T const& smat) const
+ {
+ BOOST_ASSERT(world_.edge_lengths() == (*smat.second).edge_lengths());
+ BOOST_FOREACH (typename boost::remove_pointer<typename T::second_type>::type::value_type pair, *smat.second)
+ {
+ did_map_[pair.second.did()].insert(pair.first);
+ }
+ }
+
+ private:
+ world_type const& world_;
+ domain_shell_association& did_map_;
+ };
+
+ template<typename Tset_>
+ struct shell_id_collector
+ {
+ shell_id_collector(Tset_& shell_ids)
+ : shell_ids_(shell_ids) {}
+
+ template<typename T>
+ void operator()(T const& smat) const
+ {
+ std::for_each(
+ boost::begin(*smat.second),
+ boost::end(*smat.second),
+ compose_unary(
+ boost::bind(&insert<Tset_>,
+ boost::reference_wrapper<Tset_>(shell_ids_),
+ _1),
+ select_first<typename boost::remove_pointer<
+ typename T::second_type>::type::value_type>()));
+ }
+
+ private:
+ Tset_& shell_ids_;
+ };
+
+ struct shell_finder
+ {
+ shell_finder(shell_id_type const& id, shell_variant_type& result)
+ : id(id), result(result) {}
+
+ template<typename T>
+ void operator()(T const& smat) const
+ {
+ typename boost::remove_pointer<typename T::second_type>::type::const_iterator i((*smat.second).find(id));
+ if (i != (*smat.second).end())
+ {
+ result = (*i).second;
+ }
+ }
+
+ shell_id_type id;
+ shell_variant_type& result;
+ };
+
+ struct draw_on_com_escape
+ {
+ position_type draw_com(spherical_pair_type const& domain,
+ time_type dt) const
+ {
+ return add(
+ domain.shell().second.position(),
+ normalize(
+ create_vector<position_type>(
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.)),
+ domain.a_R()));
+ //XXX: ERROR!!! Use rng_.direction3d
+ }
+
+ position_type draw_iv(spherical_pair_type const& domain,
+ time_type dt, position_type const& old_iv) const
+ {
+ boost::scoped_ptr<PairGreensFunction> const gf(
+ choose_pair_greens_function(domain, dt));
+ length_type const r(draw_r(
+ rng_, *gf, dt, domain.a_r(), domain.sigma()));
+ length_type const theta(draw_theta(rng_, *gf, dt, r));
+ return adjust_iv_with_old_iv(
+ spherical_to_cartesian(
+ position_type(r, theta, rng_.uniform(0., 1.) * 2 * M_PI)),
+ old_iv);
+ }
+
+ position_type draw_com(cylindrical_pair_type const& domain,
+ time_type dt) const
+ {
+ throw not_implemented("unsupported pair type.");
+ // boost::shared_ptr<structure_type> const _structure(
+ // world_.get_structure(
+ // world_.find_molecule_info(
+ // domain.particles()[0].second.sid())
+ // .structure_id));
+
+ // cylindrical_surface_type const* const structure(
+ // dynamic_cast<cylindrical_surface_type*>(_structure.get()));
+
+ // return add(
+ // domain.shell().second.position(),
+ // multiply(structure->shape().unit_z(), domain.a_R()));
+ }
+
+ position_type draw_iv(cylindrical_pair_type const& domain,
+ time_type dt, position_type const& old_iv) const
+ {
+ BOOST_ASSERT(::size(domain.reactions()) == 1);
+ throw not_implemented("unsupported pair type.");
+ // length_type const r(
+ // draw_r(rng_, GreensFunction3DRadAbs(domain.D_tot(),
+ // domain.reactions()[0].k(), domain.r0(),
+ // domain.sigma(), domain.a_r()),
+ // dt, domain.a_r(), domain.sigma()));
+ // return multiply(normalize(old_iv), r);
+ }
+
+ draw_on_com_escape(rng_type& rng, world_type const& world)
+ : rng_(rng), world_(world) {}
+
+ rng_type& rng_;
+ world_type const& world_;
+ };
+
+ // struct draw_on_single_reaction
+ // {
+ // position_type draw_com(spherical_pair_type const& domain,
+ // time_type dt) const
+ // {
+ // return add(
+ // domain.shell().second.position(),
+ // draw_r(rng_,
+ // GreensFunction3DAbsSym(domain.D_R(), domain.a_R()),
+ // dt, domain.a_R()));
+
+ // }
+
+ // position_type draw_iv(spherical_pair_type const& domain,
+ // time_type dt, position_type const& old_iv) const
+ // {
+ // boost::scoped_ptr<PairGreensFunction> const gf(
+ // choose_pair_greens_function(domain, dt));
+ // length_type const r(draw_r(
+ // rng_, *gf, dt, domain.a_r(), domain.sigma()));
+ // length_type const theta(draw_theta(rng_, *gf, dt, r));
+ // return adjust_iv_with_old_iv(
+ // spherical_to_cartesian(
+ // position_type(r, theta, rng_.uniform(0., 1.) * 2 * M_PI)),
+ // old_iv);
+ // }
+
+ // position_type draw_com(cylindrical_pair_type const& domain,
+ // time_type dt) const
+ // {
+ // boost::shared_ptr<structure_type> const _structure(
+ // world_.find_molecule_info(
+ // domain.particles()[0].second.sid())
+ // .structure_id);
+ //
+ // cylindrical_surface_type const* const structure(
+ // dynamic_cast<cylindrical_surface_type*>(_structure.get()));
+
+ // BOOST_ASSERT(structure);
+
+ // return add(
+ // domain.shell().second.position(),
+ // multiply(structure->shape().unit_z(), domain.a_R()));
+ // }
+
+ // position_type draw_iv(cylindrical_pair_type const& domain,
+ // time_type dt, position_type const& old_iv) const
+ // {
+ // BOOST_ASSERT(::size(domain.reactions()) == 1);
+ // length_type const r(
+ // draw_r(rng_, GreensFunction3DRadAbs(domain.D_tot(),
+ // domain.reactions()[0].k(), domain.r0(),
+ // domain.sigma(), domain().a_r()),
+ // dt, domain.a_r(), domain.sigma()));
+ // BOOST_ASSERT(r > domain.sigma() && r <= domain.a_r());
+ // return multiply(normalize(old_iv), r);
+ // }
+
+ // draw_on_single_reaction(rng_type& rng, world_type const& world)
+ // : rng_(rng), world_(world) {}
+
+ // rng_type& rng_;
+ // world_type const& world_;
+ // };
+
+ struct draw_on_iv_escape
+ {
+ position_type draw_com(spherical_pair_type const& domain,
+ time_type dt)
+ {
+ return add(
+ domain.shell().second.position(),
+ normalize(
+ create_vector<position_type>(
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.)),
+ draw_r(
+ rng_,
+ GreensFunction3DAbsSym(domain.D_R(), domain.a_R()),
+ dt, domain.a_R())));
+ }
+
+ position_type draw_iv(spherical_pair_type const& domain,
+ time_type dt, position_type const& old_iv)
+ {
+ boost::scoped_ptr<PairGreensFunction> const gf(
+ choose_pair_greens_function(domain, dt));
+ length_type const r(domain.a_r());
+ length_type const theta(draw_theta(rng_, *gf, dt, r));
+ return adjust_iv_with_old_iv(
+ spherical_to_cartesian(
+ position_type(r, theta, rng_.uniform(0., 1.) * 2 * M_PI)),
+ old_iv);
+ }
+
+ position_type draw_com(cylindrical_pair_type const& domain,
+ time_type dt)
+ {
+ throw not_implemented("unsupported pair type.");
+ // boost::shared_ptr<structure_type> const _structure(
+ // world_.get_structure(
+ // world_.find_molecule_info(
+ // domain.particles()[0].second.sid())
+ // .structure_id));
+
+ // cylindrical_surface_type const* const structure(
+ // dynamic_cast<cylindrical_surface_type*>(_structure.get()));
+
+ // BOOST_ASSERT(structure);
+
+ // length_type const r_R(draw_r(
+ // rng_,
+ // GreensFunction3DAbsSym(domain.D_R(), domain.a_R()),
+ // dt, domain.a_R()));
+ // return add(
+ // domain.shell().second.position(),
+ // multiply(structure->shape().unit_z(), r_R));
+ }
+
+ position_type draw_iv(cylindrical_pair_type const& domain,
+ time_type dt, position_type const& old_iv)
+ {
+ throw not_implemented("unsupported pair type.");
+ // return multiply(normalize(old_iv), domain.a_r());
+ }
+
+ draw_on_iv_escape(rng_type& rng, world_type const& world)
+ : rng_(rng), world_(world) {}
+
+ rng_type& rng_;
+ world_type const& world_;
+ };
+
+ struct draw_on_iv_reaction
+ {
+ position_type draw_com(spherical_pair_type const& domain,
+ time_type dt)
+ {
+ return add(
+ domain.shell().second.position(),
+ normalize(
+ create_vector<position_type>(
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.)),
+ draw_r(
+ rng_,
+ GreensFunction3DAbsSym(domain.D_R(), domain.a_R()),
+ dt, domain.a_R())));
+ }
+
+ position_type draw_iv(spherical_pair_type const& domain,
+ time_type dt, position_type const& old_iv)
+ {
+ boost::scoped_ptr<PairGreensFunction> const gf(
+ choose_pair_greens_function(domain, dt));
+ length_type const r(domain.sigma());
+ length_type const theta(draw_theta(rng_, *gf, dt, r));
+ return adjust_iv_with_old_iv(
+ spherical_to_cartesian(
+ position_type(r, theta, rng_.uniform(0., 1.) * 2 * M_PI)),
+ old_iv);
+ }
+
+ position_type draw_com(cylindrical_pair_type const& domain,
+ time_type dt)
+ {
+ throw not_implemented("unsupported pair type.");
+ // boost::shared_ptr<structure_type> const _structure(
+ // world_.get_structure(
+ // world_.find_molecule_info(
+ // domain.particles()[0].second.sid()).structure_id));
+ //
+ // cylindrical_surface_type const* const structure(
+ // dynamic_cast<cylindrical_surface_type*>(_structure.get()));
+
+ // BOOST_ASSERT(structure);
+
+ // length_type const r_R(draw_r(
+ // rng_,
+ // GreensFunction3DAbsSym(domain.D_R(), domain.a_R()),
+ // dt, domain.a_R()));
+ // return add(
+ // domain.shell().second.position(),
+ // multiply(structure->shape().unit_z(), r_R));
+ }
+
+ position_type draw_iv(cylindrical_pair_type const& domain,
+ time_type dt, position_type const& old_iv)
+ {
+ throw not_implemented("unsupported pair type.");
+ // return multiply(domain.sigma(), normalize(old_iv));
+ }
+
+ draw_on_iv_reaction(rng_type& rng, world_type const& world)
+ : rng_(rng), world_(world) {}
+
+ rng_type& rng_;
+ world_type const& world_;
+ };
+
+ struct draw_on_burst
+ {
+ position_type draw_com(spherical_pair_type const& domain,
+ time_type dt)
+ {
+ return add(
+ domain.shell().second.position(),
+ normalize(
+ create_vector<position_type>(
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.),
+ rng_.uniform(-1., 1.)),
+ draw_r(
+ rng_,
+ GreensFunction3DAbsSym(domain.D_R(), domain.a_R()),
+ dt, domain.a_R())));
+ }
+
+ position_type draw_iv(spherical_pair_type const& domain,
+ time_type dt, position_type const& old_iv)
+ {
+ boost::scoped_ptr<PairGreensFunction> const gf(
+ choose_pair_greens_function(domain, dt));
+ length_type const r(draw_r(
+ rng_, *gf, dt, domain.a_r(), domain.sigma()));
+ length_type const theta(draw_theta(rng_, *gf, dt, r));
+ return adjust_iv_with_old_iv(
+ spherical_to_cartesian(
+ position_type(r, theta, rng_.uniform(0., 1.) * 2 * M_PI)),
+ old_iv);
+ }
+
+ position_type draw_com(cylindrical_pair_type const& domain,
+ time_type dt)
+ {
+ throw not_implemented("unsupported pair type.");
+ // boost::shared_ptr<structure_type> const _structure(
+ // world_.get_structure(
+ // world_.find_molecule_info(
+ // domain.particles()[0].second.sid())
+ // .structure_id));
+
+ // cylindrical_surface_type const* const structure(
+ // dynamic_cast<cylindrical_surface_type*>(_structure.get()));
+
+ // BOOST_ASSERT(structure);
+
+ // length_type const r_R(draw_r(
+ // rng_,
+ // GreensFunction3DAbsSym(domain.D_R(), domain.a_R()),
+ // dt, domain.a_R()));
+ // return add(
+ // domain.shell().second.position(),
+ // multiply(structure->shape().unit_z(), r_R));
+ }
+
+ position_type draw_iv(cylindrical_pair_type const& domain,
+ time_type dt, position_type const& old_iv)
+ {
+ throw not_implemented("unsupported pair type.");
+ // BOOST_ASSERT(::size(domain.reactions()) == 1);
+ // length_type const r(
+ // draw_r(rng_,
+ // GreensFunction3DRadAbs(
+ // domain.D_tot(),
+ // domain.reactions()[0].k(), domain.r0(),
+ // domain.sigma(), domain.a_r()),
+ // dt, domain.a_r(), domain.sigma()));
+ // return multiply(normalize(old_iv), r);
+ }
+
+ draw_on_burst(rng_type& rng, world_type const& world)
+ : rng_(rng), world_(world) {}
+
+ rng_type& rng_;
+ world_type const& world_;
+ };
+public:
+ typedef abstract_limited_generator<domain_id_pair> domain_id_pair_generator;
+
+public:
+ virtual ~EGFRDSimulator()
+ {
+ //std::for_each(domains_.begin(), domains_.end(),
+ // compose_unary(delete_ptr<domain_type>(),
+ // select_second<typename domain_map::value_type>()));
+ }
+
+ EGFRDSimulator(
+ const boost::shared_ptr<world_type>& world,
+ const boost::shared_ptr<model_type>& ecell4_model,
+ Real bd_dt_factor = 1e-5, int dissociation_retry_moves = 1,
+ length_type user_max_shell_size = std::numeric_limits<length_type>::infinity())
+ : base_type(world, ecell4_model),
+ bd_dt_factor_(bd_dt_factor),
+ num_retries_(dissociation_retry_moves),
+ user_max_shell_size_(user_max_shell_size),
+ ssmat_(new spherical_shell_matrix_type((*world).edge_lengths(), (*world).matrix_sizes())),
+ csmat_(new cylindrical_shell_matrix_type((*world).edge_lengths(), (*world).matrix_sizes())),
+ smatm_(boost::fusion::pair<spherical_shell_type,
+ spherical_shell_matrix_type*>(ssmat_.get()),
+ boost::fusion::pair<cylindrical_shell_type,
+ cylindrical_shell_matrix_type*>(csmat_.get())),
+ single_shell_factor_(.1),
+ multi_shell_factor_(.05),
+ rejected_moves_(0), zero_step_count_(0), dirty_(true)
+ {
+ std::fill(domain_count_per_type_.begin(), domain_count_per_type_.end(), 0);
+ std::fill(single_step_count_.begin(), single_step_count_.end(), 0);
+ std::fill(pair_step_count_.begin(), pair_step_count_.end(), 0);
+ std::fill(multi_step_count_.begin(), multi_step_count_.end(), 0);
+ }
+
+ EGFRDSimulator(
+ const boost::shared_ptr<world_type>& world,
+ Real bd_dt_factor = 1e-5, int dissociation_retry_moves = 1,
+ length_type user_max_shell_size = std::numeric_limits<length_type>::infinity())
+ : base_type(world),
+ bd_dt_factor_(bd_dt_factor),
+ num_retries_(dissociation_retry_moves),
+ user_max_shell_size_(user_max_shell_size),
+ ssmat_(new spherical_shell_matrix_type((*world).edge_lengths(), (*world).matrix_sizes())),
+ csmat_(new cylindrical_shell_matrix_type((*world).edge_lengths(), (*world).matrix_sizes())),
+ smatm_(boost::fusion::pair<spherical_shell_type,
+ spherical_shell_matrix_type*>(ssmat_.get()),
+ boost::fusion::pair<cylindrical_shell_type,
+ cylindrical_shell_matrix_type*>(csmat_.get())),
+ single_shell_factor_(.1),
+ multi_shell_factor_(.05),
+ rejected_moves_(0), zero_step_count_(0), dirty_(true)
+ {
+ std::fill(domain_count_per_type_.begin(), domain_count_per_type_.end(), 0);
+ std::fill(single_step_count_.begin(), single_step_count_.end(), 0);
+ std::fill(pair_step_count_.begin(), pair_step_count_.end(), 0);
+ std::fill(multi_step_count_.begin(), multi_step_count_.end(), 0);
+ }
+
+ length_type user_max_shell_size() const
+ {
+ return user_max_shell_size_;
+ }
+
+ length_type max_shell_size() const
+ {
+ const position_type& cell_sizes((*base_type::world_).cell_sizes());
+ const length_type min_cell_size(
+ std::min(cell_sizes[0], std::min(cell_sizes[1], cell_sizes[2])));
+ return std::min(min_cell_size / 2 /
+ traits_type::SAFETY,
+ user_max_shell_size_);
+ }
+
+ template<typename Tshape>
+ std::pair<const shell_id_type,
+ typename traits_type::template shell_generator<Tshape>::type>
+ new_shell(domain_id_type const& did, Tshape const& shape)
+ {
+ typedef typename traits_type::template shell_generator<Tshape>::type shell_type;
+ std::pair<const shell_id_type, shell_type> const retval(shidgen_(), shell_type(did, shape));
+ boost::fusion::at_key<shell_type>(smatm_)->update(retval);
+ return retval;
+ }
+
+ template<typename T>
+ std::pair<const shell_id_type, T> const& get_shell(shell_id_type const& id) const
+ {
+ typedef typename boost::remove_pointer<
+ typename boost::fusion::result_of::value_at_key<
+ shell_matrix_map_type, T>::type>::type shell_matrix_type;
+
+ shell_matrix_type const& smat(*boost::fusion::at_key<T>(smatm_));
+
+ typename shell_matrix_type::const_iterator i(smat.find(id));
+ if (i == smat.end())
+ {
+ throw not_found(
+ (boost::format("shell id #%s not found") % boost::lexical_cast<std::string>(id)).str());
+ }
+
+ return *i;
+ }
+
+ std::pair<shell_id_type, shell_variant_type> get_shell(shell_id_type const& id)
+ {
+ shell_variant_type result;
+ boost::fusion::for_each(smatm_, shell_finder(id, result));
+ return std::make_pair(id, result);
+ }
+
+ boost::shared_ptr<domain_type> get_domain(domain_id_type const& id) const
+ {
+ typename domain_map::const_iterator i(domains_.find(id));
+
+ if (i == domains_.end())
+ {
+ throw not_found(
+ (boost::format("domain id #%s not found") % boost::lexical_cast<std::string>(id)).str());
+ }
+
+ return (*i).second;
+ }
+
+ domain_id_pair_generator* get_domains() const
+ {
+ return make_range_generator<domain_id_pair>(domains_);
+ }
+
+ typename domain_map::size_type num_domains() const
+ {
+ return domains_.size();
+ }
+
+ int num_domains_per_type(domain_kind kind) const
+ {
+ return domain_count_per_type_[kind];
+ }
+
+ int num_single_steps_per_type(single_event_kind kind) const
+ {
+ return single_step_count_[kind];
+ }
+
+ int num_pair_steps_per_type(pair_event_kind kind) const
+ {
+ return pair_step_count_[kind];
+ }
+
+ int num_multi_steps_per_type(typename multi_type::event_kind kind) const
+ {
+ return multi_step_count_[kind];
+ }
+
+ std::vector<domain_id_type>*
+ get_neighbor_domains(particle_shape_type const& p)
+ {
+ typedef domain_collector<no_filter> collector_type;
+ no_filter f;
+ collector_type col((*base_type::world_), p, f);
+ boost::fusion::for_each(smatm_, shell_collector_applier<collector_type>(col, p.position()));
+ return col.neighbors.container().get();
+ }
+
+ std::vector<domain_id_type>*
+ get_neighbor_domains(particle_shape_type const& p, domain_id_type const& ignore)
+ {
+ typedef domain_collector<one_id_filter> collector_type;
+ one_id_filter f(ignore);
+ collector_type col((*base_type::world_), p, f);
+ boost::fusion::for_each(smatm_, shell_collector_applier<collector_type>(col, p.position()));
+ return col.neighbors.container().get();
+ }
+
+ virtual void initialize()
+ {
+ const position_type& edge_lengths((*base_type::world_).edge_lengths());
+ const typename world_type::matrix_sizes_type&
+ matrix_sizes((*base_type::world_).matrix_sizes());
+
+ domains_.clear();
+ (*ssmat_).clear();
+ (*csmat_).clear();
+ scheduler_.clear();
+
+ if (edge_lengths != (*ssmat_).edge_lengths()
+ || matrix_sizes != (*ssmat_).matrix_sizes())
+ {
+ boost::scoped_ptr<spherical_shell_matrix_type>
+ newssmat(new spherical_shell_matrix_type(edge_lengths, matrix_sizes));
+ boost::scoped_ptr<cylindrical_shell_matrix_type>
+ newcsmat(new cylindrical_shell_matrix_type(edge_lengths, matrix_sizes));
+ ssmat_.swap(newssmat);
+ csmat_.swap(newcsmat);
+ boost::fusion::at_key<spherical_shell_type>(smatm_) = ssmat_.get();
+ boost::fusion::at_key<cylindrical_shell_type>(smatm_) = csmat_.get();
+ }
+
+ BOOST_FOREACH (particle_id_pair const& pp,
+ (*base_type::world_).get_particles_range())
+ {
+ boost::shared_ptr<single_type> single(create_single(pp));
+ add_event(*single, SINGLE_EVENT_ESCAPE);
+ }
+
+ BOOST_FOREACH (reaction_rule_type const& rr,
+ (*base_type::network_rules_).zeroth_order_reaction_rules())
+ {
+ add_event(rr);
+ }
+ dirty_ = false;
+ }
+
+ /**
+ * override
+ * HERE
+ */
+
+ virtual Real next_time() const
+ {
+ return scheduler_.next_time();
+ }
+
+ virtual Real dt() const
+ {
+ return scheduler_.next_time() - base_type::t();
+ }
+
+ /**
+ * override
+ * THERE
+ */
+
+ virtual void step()
+ {
+ if (dirty_)
+ {
+ initialize();
+ }
+
+ _step();
+ }
+
+ void finalize()
+ {
+ std::vector<domain_id_type> non_singles;
+
+ // first burst all Singles.
+ BOOST_FOREACH (event_id_pair_type const& event, scheduler_.events())
+ {
+ {
+ single_event const* single_ev(
+ dynamic_cast<single_event const*>(event.second.get()));
+ if (single_ev)
+ {
+ burst(single_ev->domain());
+ continue;
+ }
+ }
+ {
+ birth_event const* birth_ev(
+ dynamic_cast<birth_event const*>(event.second.get()));
+ if (birth_ev)
+ {
+ continue;
+ }
+ }
+ {
+ domain_event_base const* domain_ev(
+ dynamic_cast<domain_event_base const*>(event.second.get()));
+ BOOST_ASSERT(domain_ev);
+ non_singles.push_back(domain_ev->domain().id());
+ // continue;
+ }
+ }
+
+ // then burst all Pairs and Multis.
+ burst_domains(non_singles);
+
+ base_type::dt_ = 0.;
+ }
+
+ // virtual bool step(time_type upto)
+ virtual bool step(const time_type& upto)
+ {
+ if (dirty_)
+ {
+ initialize();
+ }
+
+ if (upto <= this->t())
+ {
+ return false;
+ }
+
+ // if (upto >= scheduler_.top().second->time())
+ if (upto >= scheduler_.next_time())
+ {
+ _step();
+ return true;
+ }
+
+ LOG_INFO(("stop at %.16g", upto));
+
+ this->set_t(upto);
+ this->finalize();
+ return false;
+ }
+
+ // {{{ clear_volume
+ // called by Multi
+ void clear_volume(particle_shape_type const& p)
+ {
+ boost::scoped_ptr<std::vector<domain_id_type> > domains(
+ get_neighbor_domains(p));
+ if (domains)
+ {
+ burst_domains(*domains);
+ }
+ }
+
+ void clear_volume(particle_shape_type const& p,
+ domain_id_type const& ignore)
+ {
+ boost::scoped_ptr<std::vector<domain_id_type> > domains(
+ get_neighbor_domains(p, ignore));
+
+ if (domains)
+ {
+ burst_domains(*domains);
+ }
+ }
+ // }}}
+
+ bool check() const
+ {
+ LOG_INFO(("checking overall consistency"));
+
+ bool retval(true);
+
+ CHECK(this->t() >= 0.0);
+ CHECK(base_type::dt_ >= 0.0);
+
+ typedef std::map<domain_id_type, std::set<shell_id_type> >
+ domain_shell_association;
+
+ domain_shell_association did_map;
+
+ boost::fusion::for_each(smatm_,
+ domain_shell_map_builder<domain_shell_association>(
+ (*base_type::world_), did_map));
+
+ std::set<domain_id_type> scheduled_domains;
+ typename domain_type::size_type shells_correspond_to_domains(0);
+ std::size_t particles_correspond_to_domains(0);
+
+ BOOST_FOREACH (typename event_scheduler_type::value_type const& value,
+ scheduler_.events())
+ {
+ domain_type const& domain(dynamic_cast<domain_event_base&>(*value.second).domain());
+ CHECK(check_domain(domain));
+
+ if (!scheduled_domains.insert(domain.id()).second)
+ {
+ LOG_WARNING(("domain id %s is doubly scheduled!", boost::lexical_cast<std::string>(domain.id()).c_str()));
+ }
+
+ CHECK(domain.event() == value);
+
+ typename domain_type::size_type const num_shells(domain.num_shells());
+
+ shells_correspond_to_domains += num_shells;
+ particles_correspond_to_domains += domain.multiplicity();
+
+ typename std::set<shell_id_type> const& shell_ids(
+ did_map[domain.id()]);
+ CHECK(static_cast<typename domain_type::size_type>(
+ ::size(shell_ids)) == num_shells);
+ }
+
+ CHECK((*base_type::world_).num_particles() == particles_correspond_to_domains);
+
+ {
+ std::vector<domain_id_type> diff;
+ ::difference(make_select_first_range(did_map), scheduled_domains,
+ std::back_inserter(diff));
+
+ if (diff.size() != 0)
+ {
+ LOG_WARNING(("domains not scheduled: %s",
+ stringize_and_join(diff, ", ").c_str()));
+ BOOST_FOREACH (domain_id_type const& domain_id, diff)
+ {
+ LOG_WARNING((" shells that belong to unscheduled domain %s: %s",
+ boost::lexical_cast<std::string>(domain_id).c_str(),
+ stringize_and_join(did_map[domain_id], ", ").c_str()));
+ }
+ retval = false;
+ }
+ }
+
+ std::set<shell_id_type> all_shell_ids;
+ boost::fusion::for_each(smatm_,
+ shell_id_collector<std::set<shell_id_type> >(all_shell_ids));
+
+ if (shells_correspond_to_domains != static_cast<std::size_t>(::size(all_shell_ids)))
+ {
+ LOG_WARNING(("shells_correspond_to_domains=%zu, shell_population=%zu", shells_correspond_to_domains, static_cast<std::size_t>(::size(all_shell_ids))));
+ dump_events();
+ retval = false;
+ }
+ return retval;
+ }
+
+ virtual bool check_reaction() const
+ {
+ return last_reactions().size() > 0;
+ }
+
+ std::vector<std::pair<ecell4::ReactionRule, reaction_info_type> > last_reactions() const
+ {
+ return (*dynamic_cast<ReactionRecorderWrapper<reaction_record_type>*>(
+ base_type::rrec_.get())).last_reactions();
+ }
+
+protected:
+ template<typename Tshell>
+ void move_shell(std::pair<const shell_id_type, Tshell> const& shell)
+ {
+ typedef Tshell shell_type;
+ boost::fusion::at_key<shell_type>(smatm_)->update(shell);
+ }
+
+ template<typename T>
+ void update_shell_matrix(AnalyticalSingle<traits_type, T> const& domain)
+ {
+ move_shell(domain.shell());
+ }
+
+ template<typename T>
+ void update_shell_matrix(AnalyticalPair<traits_type, T> const& domain)
+ {
+ move_shell(domain.shell());
+ }
+
+ void update_shell_matrix(shaped_domain_type const& domain)
+ {
+ {
+ spherical_single_type const* _domain(dynamic_cast<spherical_single_type const*>(&domain));
+ if (_domain) {
+ update_shell_matrix(*_domain);
+ return;
+ }
+ }
+ {
+ cylindrical_single_type const* _domain(dynamic_cast<cylindrical_single_type const*>(&domain));
+ if (_domain) {
+ update_shell_matrix(*_domain);
+ return;
+ }
+ }
+ {
+ spherical_pair_type const* _domain(dynamic_cast<spherical_pair_type const*>(&domain));
+ if (_domain) {
+ update_shell_matrix(*_domain);
+ return;
+ }
+ }
+ {
+ cylindrical_pair_type const* _domain(dynamic_cast<cylindrical_pair_type const*>(&domain));
+ if (_domain) {
+ update_shell_matrix(*_domain);
+ return;
+ }
+ }
+ throw not_implemented("unsupported domain type");
+ }
+
+ // remove_domain_but_shell {{{
+ template<typename T>
+ void remove_domain_but_shell(AnalyticalSingle<traits_type, T>& domain)
+ {
+ --domain_count_per_type_[get_domain_kind(domain)];
+ _remove_domain_but_shell(domain);
+ }
+
+ template<typename T>
+ void remove_domain_but_shell(AnalyticalPair<traits_type, T>& domain)
+ {
+ --domain_count_per_type_[get_domain_kind(domain)];
+ _remove_domain_but_shell(domain);
+ }
+
+ void remove_domain_but_shell(multi_type& domain)
+ {
+ --domain_count_per_type_[get_domain_kind(domain)];
+ _remove_domain_but_shell(domain);
+ }
+
+ void remove_domain_but_shell(domain_type& domain)
+ {
+ --domain_count_per_type_[get_domain_kind(domain)];
+ _remove_domain_but_shell(domain);
+ }
+
+ void _remove_domain_but_shell(domain_type& domain)
+ {
+ LOG_DEBUG(("remove_domain_but_shell: %s", boost::lexical_cast<std::string>(domain.id()).c_str()));
+ event_id_type const event_id(domain.event().first);
+
+ // domains_.erase(domain.id()); // this hits a bug in gcc 4.4 (at least)'s unordered_map.
+ typename domain_map::iterator domain_to_be_removed(domains_.find(domain.id()));
+ if (base_type::paranoiac_)
+ {
+ BOOST_ASSERT(domain_to_be_removed != domains_.end());
+ }
+ domains_.erase(domain_to_be_removed);
+
+ try
+ {
+ remove_event(event_id);
+ }
+ catch (std::out_of_range const&)
+ {
+ LOG_DEBUG(("event %s already removed; ignoring.", boost::lexical_cast<std::string>(event_id).c_str()));
+ }
+ }
+
+ // }}}
+
+ // remove_domain {{{
+ template<typename T>
+ void remove_domain(AnalyticalSingle<traits_type, T>& domain)
+ {
+ typedef T shell_type;
+ boost::fusion::at_key<shell_type>(smatm_)->erase(domain.shell().first);
+ remove_domain_but_shell(domain);
+ }
+
+ template<typename T>
+ void remove_domain(AnalyticalPair<traits_type, T>& domain)
+ {
+ typedef T shell_type;
+ boost::fusion::at_key<shell_type>(smatm_)->erase(domain.shell().first);
+ remove_domain_but_shell(domain);
+ }
+
+ void remove_domain(multi_type& domain)
+ {
+ BOOST_FOREACH (spherical_shell_id_pair const& shell, domain.get_shells())
+ {
+ boost::fusion::at_key<spherical_shell_type>(smatm_)->erase(shell.first);
+ }
+ remove_domain_but_shell(domain);
+ }
+
+ void remove_domain(domain_type& domain)
+ {
+ {
+ spherical_single_type* _domain(dynamic_cast<spherical_single_type*>(&domain));
+ if (_domain)
+ {
+ remove_domain(*_domain);
+ return;
+ }
+ }
+ {
+ cylindrical_single_type* _domain(dynamic_cast<cylindrical_single_type*>(&domain));
+ if (_domain)
+ {
+ remove_domain(*_domain);
+ return;
+ }
+ }
+ {
+ spherical_pair_type* _domain(dynamic_cast<spherical_pair_type*>(&domain));
+ if (_domain)
+ {
+ remove_domain(*_domain);
+ return;
+ }
+ }
+ {
+ cylindrical_pair_type* _domain(dynamic_cast<cylindrical_pair_type*>(&domain));
+ if (_domain)
+ {
+ remove_domain(*_domain);
+ return;
+ }
+ }
+ {
+ multi_type* _domain(dynamic_cast<multi_type*>(&domain));
+ if (_domain)
+ {
+ remove_domain(*_domain);
+ return;
+ }
+ }
+ throw not_implemented(std::string("unsupported domain type"));
+ }
+ // }}}
+
+ void add_event(single_type& domain, single_event_kind const& kind)
+ {
+ if (base_type::paranoiac_)
+ BOOST_ASSERT(domains_.find(domain.id()) != domains_.end());
+
+ boost::shared_ptr<event_type> new_event(
+ new single_event(this->t() + domain.dt(), domain, kind));
+ domain.event() = std::make_pair(scheduler_.add(new_event), new_event);
+ LOG_DEBUG(("add_event: #%d - %s", domain.event().first, boost::lexical_cast<std::string>(domain).c_str()));
+ }
+
+ void add_event(pair_type& domain, pair_event_kind const& kind)
+ {
+ if (base_type::paranoiac_)
+ BOOST_ASSERT(domains_.find(domain.id()) != domains_.end());
+
+ boost::shared_ptr<event_type> new_event(
+ new pair_event(this->t() + domain.dt(), domain, kind));
+ domain.event() = std::make_pair(scheduler_.add(new_event), new_event);
+ LOG_DEBUG(("add_event: #%d - %s", domain.event().first, boost::lexical_cast<std::string>(domain).c_str()));
+ }
+
+ void add_event(multi_type& domain)
+ {
+ if (base_type::paranoiac_)
+ BOOST_ASSERT(domains_.find(domain.id()) != domains_.end());
+
+ boost::shared_ptr<event_type> new_event(
+ new multi_event(this->t() + domain.dt(), domain));
+ domain.event() = std::make_pair(scheduler_.add(new_event), new_event);
+ LOG_DEBUG(("add_event: #%d - %s", domain.event().first, boost::lexical_cast<std::string>(domain).c_str()));
+ }
+
+ /**
+ * The following add_event function is for birth_event.
+ */
+ void add_event(reaction_rule_type const& rr)
+ {
+ const double rnd(this->rng().uniform(0, 1));
+ const double dt(gsl_sf_log(1.0 / rnd) / double(rr.k() * (*base_type::world_).volume()));
+ boost::shared_ptr<event_type> new_event(new birth_event(this->t() + dt, rr));
+ scheduler_.add(new_event);
+ }
+
+ void remove_event(event_id_type const& id)
+ {
+ LOG_DEBUG(("remove_event: #%d", id));
+ scheduler_.remove(id);
+ }
+
+ void remove_event(domain_type const& domain)
+ {
+ remove_event(domain.event().first);
+ }
+
+ // create_single {{{
+ boost::shared_ptr<single_type> create_single(particle_id_pair const& p)
+ {
+ domain_kind kind(NONE);
+ single_type* new_single(0);
+ domain_id_type did(didgen_());
+
+ struct factory: ImmutativeStructureVisitor<typename world_type::traits_type>
+ {
+ virtual ~factory() {}
+
+ // virtual void operator()(spherical_surface_type const& structure) const
+ // {
+ // throw not_implemented(
+ // (boost::format("unsupported structure type: %s") %
+ // boost::lexical_cast<std::string>(structure)).str());
+ // }
+
+ // virtual void operator()(cylindrical_surface_type const& structure) const
+ // {
+ // // Heads up. The cylinder's *size*, not radius, is changed when
+ // // you make the cylinder bigger, because of the redefinition of
+ // // set_radius.
+ // // The radius of a rod is not more than it has to be (namely
+ // // the radius of the particle), so if the particle undergoes an
+ // // unbinding reaction, we still have to clear the target volume
+ // // and the move may be rejected (NoSpace error).
+ // const cylindrical_shell_id_pair new_shell(
+ // _this->new_shell(
+ // did, typename cylindrical_shell_type::shape_type(
+ // p.second.position(), p.second.radius(),
+ // structure.shape().unit_z(),
+ // p.second.radius())));
+ // new_single = new cylindrical_single_type(did, p, new_shell);
+ // kind = CYLINDRICAL_SINGLE;
+ // }
+
+ // virtual void operator()(planar_surface_type const& structure) const
+ // {
+ // cylindrical_shell_id_pair const new_shell(
+ // _this->new_shell(did, typename cylindrical_shell_type::shape_type(
+ // p.second.position(), p.second.radius(),
+ // normalize(cross_product(
+ // structure.shape().unit_x(),
+ // structure.shape().unit_y())),
+ // p.second.radius())));
+ // new_single = new cylindrical_single_type(did, p, new_shell);
+ // kind = CYLINDRICAL_SINGLE;
+ // }
+
+ virtual void operator()(cuboidal_region_type const& structure) const
+ {
+ spherical_shell_id_pair new_shell(
+ _this->new_shell(
+ did, typename spherical_shell_type::shape_type(
+ p.second.position(), p.second.radius())));
+ // _this->new_shell(did, ::shape(p.second)));
+ new_single = new spherical_single_type(did, p, new_shell);
+ kind = SPHERICAL_SINGLE;
+ }
+
+ factory(EGFRDSimulator* _this, particle_id_pair const& p,
+ domain_id_type const& did, single_type*& new_single,
+ domain_kind& kind)
+ : _this(_this), p(p), did(did), new_single(new_single),
+ kind(kind) {}
+
+ EGFRDSimulator* _this;
+ particle_id_pair const& p;
+ domain_id_type const& did;
+ single_type*& new_single;
+ domain_kind& kind;
+ };
+
+ molecule_info_type const species((*base_type::world_).get_molecule_info(p.second.species()));
+ // molecule_info_type const& species((*base_type::world_).find_molecule_info(p.second.species()));
+ dynamic_cast<particle_simulation_structure_type const&>(*(*base_type::world_).get_structure(species.structure_id)).accept(factory(this, p, did, new_single, kind));
+ boost::shared_ptr<domain_type> const retval(new_single);
+ domains_.insert(std::make_pair(did, retval));
+ BOOST_ASSERT(kind != NONE);
+ ++domain_count_per_type_[kind];
+ return boost::dynamic_pointer_cast<single_type>(retval);
+ }
+ // }}}
+
+ // create_pair {{{
+ boost::shared_ptr<pair_type> create_pair(particle_id_pair const& p0,
+ particle_id_pair const& p1,
+ position_type const& com,
+ position_type const& iv,
+ length_type shell_size)
+ {
+ domain_kind kind(NONE);
+ pair_type* new_pair(0);
+ domain_id_type did(didgen_());
+
+ struct factory: ImmutativeStructureVisitor<typename world_type::traits_type>
+ {
+ // virtual void operator()(spherical_surface_type const& structure) const
+ // {
+ // throw not_implemented(
+ // (boost::format("unsupported structure type: %s") %
+ // boost::lexical_cast<std::string>(structure)).str());
+ // }
+
+ // virtual void operator()(cylindrical_surface_type const& structure) const
+ // {
+ // // The radius of a rod is not more than it has to be (namely
+ // // the radius of the biggest particle), so if the particle
+ // // undergoes an unbinding reaction we still have to clear the
+ // // target volume and the move may be rejected (NoSpace error).
+ // cylindrical_shell_id_pair const new_shell(
+ // _this->new_shell(did, typename cylindrical_shell_type::shape_type(
+ // com,
+ // shell_size,
+ // shape(structure).unit_z(),
+ // std::max(p0.second.radius(), p1.second.radius()))));
+ // new_pair = new cylindrical_pair_type(did, p0, p1, new_shell,
+ // iv, rules);
+ // kind = CYLINDRICAL_PAIR;
+ // }
+
+
+ // virtual void operator()(planar_surface_type const& structure) const
+ // {
+ // cylindrical_shell_id_pair const new_shell(
+ // _this->new_shell(did, typename cylindrical_shell_type::shape_type(
+ // com,
+ // shell_size,
+ // normalize(cross_product(
+ // shape(structure).unit_x(),
+ // shape(structure).unit_y())),
+ // std::max(p0.second.radius(), p1.second.radius()))));
+ // new_pair = new cylindrical_pair_type(did, p0, p1, new_shell,
+ // iv, rules);
+ // kind = CYLINDRICAL_PAIR;
+ // }
+
+ virtual void operator()(cuboidal_region_type const& structure) const
+ {
+ spherical_shell_id_pair new_shell(
+ _this->new_shell(did,
+ typename spherical_shell_type::shape_type(com, shell_size)));
+ new_pair = new spherical_pair_type(did, p0, p1, new_shell,
+ iv, rules);
+ kind = SPHERICAL_PAIR;
+ }
+
+ factory(EGFRDSimulator* _this, particle_id_pair const& p0,
+ particle_id_pair const& p1, position_type const& com,
+ position_type const& iv, length_type shell_size,
+ domain_id_type const& did, pair_type*& new_pair,
+ domain_kind& kind)
+ : _this(_this), p0(p0), p1(p1), com(com), iv(iv),
+ shell_size(shell_size), did(did),
+ rules((*_this->network_rules_).query_reaction_rule(
+ p0.second.species(), p1.second.species())),
+ new_pair(new_pair), kind(kind) {}
+
+ EGFRDSimulator* _this;
+ particle_id_pair const& p0;
+ particle_id_pair const& p1;
+ position_type const& com;
+ position_type const& iv;
+ const length_type shell_size;
+ domain_id_type const& did;
+ typename network_rules_type::reaction_rule_vector const& rules;
+ pair_type*& new_pair;
+ domain_kind& kind;
+ };
+
+ molecule_info_type const species((*base_type::world_).get_molecule_info(p0.second.species()));
+ // molecule_info_type const& species((*base_type::world_).find_molecule_info(p0.second.species()));
+ dynamic_cast<particle_simulation_structure_type&>(*(*base_type::world_).get_structure(species.structure_id)).accept(factory(this, p0, p1, com, iv, shell_size, did, new_pair, kind));
+
+ boost::shared_ptr<domain_type> const retval(new_pair);
+ domains_.insert(std::make_pair(did, retval));
+ BOOST_ASSERT(kind != NONE);
+ ++domain_count_per_type_[kind];
+ return boost::dynamic_pointer_cast<pair_type>(retval);
+ }
+ // }}}
+
+ // create_multi {{{
+ boost::shared_ptr<multi_type> create_multi()
+ {
+ domain_id_type did(didgen_());
+ multi_type* new_multi(new multi_type(did, *this, bd_dt_factor_));
+ boost::shared_ptr<domain_type> const retval(new_multi);
+ domains_.insert(std::make_pair(did, retval));
+ ++domain_count_per_type_[MULTI];
+ return boost::dynamic_pointer_cast<multi_type>(retval);
+ }
+ // }}}
+
+ // draw_r {{{
+ template<typename Tgf>
+ static length_type draw_r(rng_type& rng,
+ Tgf const& gf,
+ time_type dt,
+ length_type a,
+ length_type sigma = -1.)
+ {
+ LOG_DEBUG(("draw_r: dt=%.16g, a=%.16g, sigma=%.16g", dt, a, sigma));
+ BOOST_ASSERT(a > sigma && a >= 0.);
+ length_type r(0.);
+ double rnd(0.);
+ try
+ {
+ do
+ {
+ rnd = rng.uniform(0., 1.);
+ r = gf.drawR(rnd, dt);
+ } while (r > a || r <= sigma);
+ }
+ catch (std::exception const& e)
+ {
+ throw propagation_error(
+ (boost::format(
+ "gf.drawR() failed: %s, gf=%s, rnd=%.16g, dt=%.16g, a=%.16g, sigma=%.16g: %s") % e.what() % gf.getName() % rnd % dt % a % sigma % gf.dump()).str());
+ }
+
+ return r;
+ }
+ // }}}
+
+ // draw_theta {{{
+ template<typename Tgf>
+ static length_type draw_theta(rng_type& rng,
+ Tgf const& gf,
+ time_type dt,
+ length_type r)
+ {
+ length_type theta(0.);
+ double rnd(0.);
+ try
+ {
+ rnd = rng.uniform(0., 1.);
+ theta = gf.drawTheta(rnd, r, dt);
+ }
+ catch (std::exception const& e)
+ {
+ throw propagation_error(
+ (boost::format(
+ "gf.drawTheta() failed: %s, gf=%s, rnd=%.16g, dt=%.16g, r=%.16g: %s") % e.what() % gf.getName() % rnd % dt % r % gf.dump()).str());
+ }
+
+ return theta;
+ }
+ // }}}
+
+ // draw_displacement {{{
+ position_type draw_displacement(
+ AnalyticalSingle<traits_type, spherical_shell_type> const& domain,
+ length_type r)
+ {
+ // const double cos_theta(this->rng().uniform(-1., 1.));
+ // const double sin_theta(sqrt(1 - cos_theta * cos_theta));
+ // double sin_phi, cos_phi;
+ // sincos(this->rng().uniform(0., 2 * M_PI), &sin_phi, &cos_phi);
+ // return normalize(
+ // create_vector<position_type>(
+ // sin_theta * cos_phi, sin_theta * sin_phi, cos_theta), r);
+
+ // double x, y, z;
+ // this->rng().dir_3d(&x, &y, &z);
+ // return normalize(
+ // create_vector<position_type>(x, y, z), r);
+
+ // return this->rng().direction3d(r);
+ return normalize(this->rng().direction3d(1), r);
+ }
+
+ position_type draw_displacement(
+ AnalyticalSingle<traits_type, cylindrical_shell_type> const& domain,
+ length_type r)
+ {
+ // return multiply(shape(domain.shell().second).unit_z(), r);
+ return multiply(shape(domain.shell().second).axis(), r);
+ }
+ // }}}
+
+ // draw_new_position {{{
+ template<typename Tshell>
+ position_type draw_new_position(
+ AnalyticalSingle<traits_type, Tshell> const& domain,
+ time_type dt)
+ {
+ typedef Tshell shell_type;
+ typedef typename shell_type::shape_type shape_type;
+ typedef typename detail::get_greens_function<shape_type>::type greens_function;
+ length_type const r(
+ draw_r(
+ this->rng(),
+ greens_function(
+ domain.particle().second.D(),
+ domain.mobility_radius()),
+ dt,
+ domain.mobility_radius()));
+ position_type const displacement(draw_displacement(domain, r));
+ LOG_DEBUG(("draw_new_position(domain=%s, dt=%.16g): mobility_radius=%.16g, r=%.16g, displacement=%s (%.16g)",
+ boost::lexical_cast<std::string>(domain).c_str(), dt,
+ domain.mobility_radius(),
+ r, boost::lexical_cast<std::string>(displacement).c_str(),
+ length(displacement)));
+ if (base_type::paranoiac_)
+ {
+ BOOST_ASSERT(r <= domain.mobility_radius());
+ // length_type const scale(domain.particle().second.radius());
+ // BOOST_ASSERT(feq(length(displacement), std::abs(r), scale));
+ }
+ return (*base_type::world_).apply_boundary(add(domain.particle().second.position(), displacement));
+ }
+
+ position_type draw_new_position(single_type& domain, time_type dt)
+ {
+ {
+ spherical_single_type* _domain(dynamic_cast<spherical_single_type*>(&domain));
+ if (_domain)
+ {
+ return draw_new_position(*_domain, dt);
+ }
+ }
+ {
+ cylindrical_single_type* _domain(dynamic_cast<cylindrical_single_type*>(&domain));
+ if (_domain)
+ {
+ return draw_new_position(*_domain, dt);
+ }
+ }
+ throw not_implemented(std::string("unsupported domain type"));
+ }
+ // }}}
+
+ template<typename Tshell>
+ position_type draw_escape_position(
+ AnalyticalSingle<traits_type, Tshell> const& domain)
+ {
+ position_type const displacement(draw_displacement(domain, domain.mobility_radius()));
+ LOG_DEBUG(("draw_escape_position(domain=%s): mobility_radius=%.16g, displacement=%s (%.16g)",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ domain.mobility_radius(),
+ boost::lexical_cast<std::string>(displacement).c_str(),
+ length(displacement)));
+ if (base_type::paranoiac_)
+ {
+ ; // do nothing
+ // BOOST_ASSERT(feq(length(displacement)) <= domain.mobility_radius());
+ // length_type const scale(domain.particle().second.radius());
+ // BOOST_ASSERT(feq(length(displacement), std::abs(domain.mobility_radius()), scale));
+ }
+ return (*base_type::world_).apply_boundary(add(domain.particle().second.position(), displacement));
+ }
+
+ position_type draw_escape_position(single_type& domain)
+ {
+ {
+ spherical_single_type* _domain(dynamic_cast<spherical_single_type*>(&domain));
+ if (_domain)
+ {
+ return draw_escape_position(*_domain);
+ }
+ }
+ {
+ cylindrical_single_type* _domain(dynamic_cast<cylindrical_single_type*>(&domain));
+ if (_domain)
+ {
+ return draw_escape_position(*_domain);
+ }
+ }
+ throw not_implemented(std::string("unsupported domain type"));
+ }
+
+ // draw_new_positions {{{
+ template<typename Tdraw, typename T>
+ boost::array<position_type, 2> draw_new_positions(
+ AnalyticalPair<traits_type, T> const& domain, time_type dt)
+ {
+ Tdraw d(this->rng(), *base_type::world_);
+ position_type const new_com(d.draw_com(domain, dt));
+ position_type const new_iv(d.draw_iv(domain, dt, domain.iv()));
+ D_type const D0(domain.particles()[0].second.D());
+ D_type const D1(domain.particles()[1].second.D());
+ return array_gen(
+ (*base_type::world_).apply_boundary(subtract(new_com, multiply(new_iv, D0 / (D0 + D1)))),
+ (*base_type::world_).apply_boundary(add(new_com, multiply(new_iv, D1 / (D0 + D1)))));
+ }
+ // }}}
+
+ // propagate {{{
+ /**
+ * The difference between a burst and a propagate is that a burst
+ * always takes place before the actual scheduled event for the single,
+ * while propagate_single can be called for an escape event.
+ *
+ * Another subtle difference is that burst_single always reschedules
+ * (update_event) the single, while just calling propagate does not.
+ * So whoever calls propagate_single directly should reschedule the single
+ * afterwards.
+ */
+ //template<typename T>
+ //void propagate(AnalyticalSingle<traits_type, T>& domain, position_type const& new_pos)
+ void propagate(single_type& domain, position_type const& new_pos,
+ bool do_update_shell_matrix)
+ {
+ LOG_DEBUG(("propagate: domain=%s, new_pos=%s, do_update_shell_matrix=%d",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ boost::lexical_cast<std::string>(new_pos).c_str(),
+ do_update_shell_matrix));
+
+ if (base_type::paranoiac_)
+ {
+ particle_shape_type const new_particle(new_pos, domain.particle().second.radius());
+ BOOST_ASSERT(check_overlap(new_particle, domain.particle().first));
+ }
+
+ particle_type const& old(domain.particle().second);
+ domain.particle().second = particle_type(old.sid(),
+ new_pos, old.radius(), old.D());
+ (*base_type::world_).update_particle(
+ domain.particle().first, domain.particle().second);
+
+ domain.position() = new_pos;
+ domain.size() = domain.particle().second.radius();
+ if (do_update_shell_matrix)
+ update_shell_matrix(domain);
+ }
+
+ template<typename T>
+ boost::array<boost::shared_ptr<single_type>, 2>
+ propagate(AnalyticalPair<traits_type, T>& domain,
+ boost::array<position_type, 2> const& new_pos)
+ {
+ boost::array<particle_id_pair, 2> const& particles(domain.particles());
+ boost::array<particle_id_pair, 2> new_particles(particles);
+ new_particles[0].second.position() = new_pos[0];
+ new_particles[1].second.position() = new_pos[1];
+
+ if (base_type::paranoiac_)
+ {
+ BOOST_ASSERT(distance(domain, new_particles[0].second.position()) <= -new_particles[0].second.radius());
+ BOOST_ASSERT(distance(domain, new_particles[1].second.position()) <= -new_particles[1].second.radius());
+ BOOST_ASSERT(check_overlap(
+ shape(new_particles[0].second),
+ new_particles[0].first, new_particles[1].first));
+ BOOST_ASSERT(check_overlap(
+ shape(new_particles[1].second),
+ new_particles[0].first, new_particles[1].first));
+ BOOST_ASSERT(check_pair_pos(domain, new_particles));
+ }
+
+ (*base_type::world_).update_particle(
+ new_particles[0].first, new_particles[0].second);
+ (*base_type::world_).update_particle(
+ new_particles[1].first, new_particles[1].second);
+
+ remove_domain(domain);
+
+ boost::array<boost::shared_ptr<single_type>, 2> const singles = { {
+ create_single(new_particles[0]),
+ create_single(new_particles[1])
+ } };
+
+ if (log_.level() == Logger::L_DEBUG)
+ {
+ for (int i = 0; i < 2; i++)
+ {
+ LOG_DEBUG(("propagate: #%d: %s => %s", i,
+ boost::lexical_cast<std::string>(particles[i].second.position()).c_str(),
+ boost::lexical_cast<std::string>(*singles[i]).c_str()));
+ }
+ }
+
+ return singles;
+ }
+ // }}}
+
+
+ template<typename Trange>
+ void burst_domains(Trange const& domain_ids, boost::optional<std::vector<boost::shared_ptr<domain_type> >&> const& result = boost::optional<std::vector<boost::shared_ptr<domain_type> >&>())
+ {
+ BOOST_FOREACH(domain_id_type id, domain_ids)
+ {
+ boost::shared_ptr<domain_type> domain(get_domain(id));
+ burst(domain, result);
+ }
+ }
+
+ // burst {{{
+ template<typename T>
+ void burst(AnalyticalSingle<traits_type, T>& domain)
+ {
+ position_type const old_pos(domain.position());
+ //length_type const old_shell_size(domain.size());
+ length_type const particle_radius(domain.particle().second.radius());
+
+ // Override dt, burst happens before single's scheduled event.
+ domain.dt() = this->t() - domain.last_time();
+ LOG_DEBUG(("t=%.16g, domain.last_time=%.16g", this->t(), domain.last_time()));
+
+ position_type const new_pos(draw_new_position(domain, domain.dt()));
+
+ propagate(domain, new_pos, true);
+
+ domain.last_time() = this->t();
+ domain.dt() = 0.;
+ try
+ {
+ remove_event(domain);
+ add_event(domain, SINGLE_EVENT_ESCAPE);
+ }
+ catch (std::out_of_range const&)
+ {
+ // event may have been removed.
+ LOG_DEBUG(("event %s already removed; ignoring.", boost::lexical_cast<std::string>(domain.event().first).c_str()));
+ }
+
+ // Displacement check is in draw_new_position.
+ // BOOST_ASSERT(
+ // (*base_type::world_).distance(new_pos, old_pos)
+ // <= old_shell_size - particle_radius);
+
+ BOOST_ASSERT(domain.size() == particle_radius);
+ }
+
+ template<typename T>
+ boost::array<boost::shared_ptr<single_type>, 2> burst(AnalyticalPair<traits_type, T>& domain)
+ {
+ length_type const dt(this->t() - domain.last_time());
+
+ boost::array<boost::shared_ptr<single_type>, 2> const singles(
+ propagate(domain, draw_new_positions<draw_on_burst>(domain, dt)));
+
+ add_event(*singles[0], SINGLE_EVENT_ESCAPE);
+ add_event(*singles[1], SINGLE_EVENT_ESCAPE);
+
+ return singles;
+ }
+
+ void burst(multi_type& domain, boost::optional<std::vector<boost::shared_ptr<domain_type> >&> const& result = boost::optional<std::vector<boost::shared_ptr<domain_type> >&>())
+ {
+ BOOST_FOREACH(particle_id_pair p, domain.get_particles_range())
+ {
+ boost::shared_ptr<single_type> s(create_single(p));
+ add_event(*s, SINGLE_EVENT_ESCAPE);
+ if (result)
+ {
+ result.get().push_back(boost::dynamic_pointer_cast<domain_type>(s));
+ }
+ }
+ remove_domain(domain);
+ }
+
+ void burst(single_type& domain)
+ {
+ LOG_DEBUG(("burst: bursting %s", boost::lexical_cast<std::string>(domain).c_str()));
+ BOOST_ASSERT(this->t() >= domain.last_time());
+ BOOST_ASSERT(this->t() <= domain.last_time() + domain.dt());
+ {
+ spherical_single_type* _domain(dynamic_cast<spherical_single_type*>(&domain));
+ if (_domain)
+ {
+ burst(*_domain);
+ return;
+ }
+ }
+ {
+ cylindrical_single_type* _domain(dynamic_cast<cylindrical_single_type*>(&domain));
+ if (_domain)
+ {
+ burst(*_domain);
+ return;
+ }
+ }
+ throw not_implemented("?");
+ }
+
+ void burst(boost::shared_ptr<domain_type> domain, boost::optional<std::vector<boost::shared_ptr<domain_type> >&> const& result = boost::optional<std::vector<boost::shared_ptr<domain_type> >&>())
+ {
+ LOG_DEBUG(("burst: bursting %s", boost::lexical_cast<std::string>(*domain).c_str()));
+ {
+ spherical_single_type* _domain(dynamic_cast<spherical_single_type*>(domain.get()));
+ if (_domain)
+ {
+ burst(*_domain);
+ if (result)
+ result.get().push_back(domain);
+ return;
+ }
+ }
+ {
+ cylindrical_single_type* _domain(dynamic_cast<cylindrical_single_type*>(domain.get()));
+ if (_domain)
+ {
+ burst(*_domain);
+ if (result)
+ result.get().push_back(domain);
+ return;
+ }
+ }
+ {
+ spherical_pair_type* _domain(dynamic_cast<spherical_pair_type*>(domain.get()));
+ if (_domain)
+ {
+ boost::array<boost::shared_ptr<single_type>, 2> bursted(burst(*_domain));
+ if (result)
+ {
+ result.get().push_back(boost::dynamic_pointer_cast<domain_type>(bursted[0]));
+ result.get().push_back(boost::dynamic_pointer_cast<domain_type>(bursted[1]));
+ }
+ return;
+ }
+ }
+ {
+ cylindrical_pair_type* _domain(dynamic_cast<cylindrical_pair_type*>(domain.get()));
+ if (_domain)
+ {
+ boost::array<boost::shared_ptr<single_type>, 2> bursted(burst(*_domain));
+ if (result)
+ {
+ result.get().push_back(boost::dynamic_pointer_cast<domain_type>(bursted[0]));
+ result.get().push_back(boost::dynamic_pointer_cast<domain_type>(bursted[1]));
+ }
+ return;
+ }
+ }
+ {
+ multi_type* _domain(dynamic_cast<multi_type*>(domain.get()));
+ if (_domain)
+ {
+ burst(*_domain, result);
+ return;
+ }
+ }
+ throw not_implemented("?");
+ }
+ // }}}
+
+ // attempt_single_reaction {{{
+ bool attempt_single_reaction(single_type& domain)
+ {
+ const particle_id_pair reactant(domain.particle());
+ const molecule_info_type reactant_species((*base_type::world_).get_molecule_info(reactant.second.species()));
+ // const molecule_info_type reactant_species((*base_type::world_).find_molecule_info(reactant.second.species()));
+ reaction_rules const& rules((*base_type::network_rules_).query_reaction_rule(reactant.second.species()));
+ if (::size(rules) == 0)
+ {
+ return false;
+ }
+
+ reaction_rule_type const& r(draw_reaction_rule(rules));
+ LOG_DEBUG(("attempt_single_reaction: reactant=%s, products=[%s]",
+ boost::lexical_cast<std::string>(reactant.second.sid()).c_str(),
+ stringize_and_join(r.get_products(), ", ").c_str()));
+
+ switch (::size(r.get_products()))
+ {
+ case 0:
+ remove_domain(domain);
+ (*base_type::world_).remove_particle(reactant.first);
+ if (base_type::rrec_)
+ {
+ // (*base_type::rrec_)(reaction_record_type(
+ // r.id(), array_gen<particle_id_type>(), reactant.first));
+ (*base_type::rrec_)(reaction_record_type(
+ r.id(), array_gen<particle_id_pair>(), reactant));
+ }
+ break;
+ case 1:
+ {
+ species_id_type const& product_id0(r.get_products()[0]);
+ molecule_info_type const product_species(
+ (*base_type::world_).get_molecule_info(product_id0));
+
+ if (reactant_species.radius < product_species.radius)
+ clear_volume(::shape(reactant.second), domain.id());
+
+ if (!(*base_type::world_).no_overlap(
+ ::shape(reactant.second), reactant.first))
+ {
+ LOG_INFO(("no space for product particle."));
+ throw no_space();
+ }
+
+ remove_domain(domain);
+ (*base_type::world_).remove_particle(reactant.first);
+ // particle_id_pair product(
+ // (*base_type::world_).new_particle(
+ // product_species.id(), reactant.second.position()).first);
+ particle_id_pair product(
+ (*base_type::world_).new_particle(
+ product_id0, reactant.second.position()).first);
+ boost::shared_ptr<single_type> new_domain(create_single(product));
+ add_event(*new_domain, SINGLE_EVENT_ESCAPE);
+ if (base_type::rrec_)
+ {
+ // (*base_type::rrec_)(reaction_record_type(
+ // r.id(), array_gen(product.first), reactant.first));
+ (*base_type::rrec_)(reaction_record_type(
+ r.id(), array_gen(product), reactant));
+ }
+ }
+ break;
+ case 2:
+ {
+ species_id_type const& product_id0(r.get_products()[0]);
+ species_id_type const& product_id1(r.get_products()[1]);
+ // molecule_info_type const* const product_species[] = {
+ // &(*base_type::world_).get_molecule_info(product_id0),
+ // &(*base_type::world_).get_molecule_info(product_id1)
+ // };
+
+ // D_type const D0(product_species[0]->D), D1(product_species[1]->D);
+ // length_type const radius0(product_species[0]->radius),
+ // radius1(product_species[1]->radius);
+ molecule_info_type const product_species[] = {
+ (*base_type::world_).get_molecule_info(product_id0),
+ (*base_type::world_).get_molecule_info(product_id1)
+ };
+
+ D_type const D0(product_species[0].D), D1(product_species[1].D);
+ length_type const radius0(product_species[0].radius),
+ radius1(product_species[1].radius);
+ D_type const D01(D0 + D1);
+ length_type r01(radius0 + radius1);
+ Real const rad(std::max(
+ r01 * (D0 / D01) + radius0, r01 * (D1 / D01) + radius1));
+ clear_volume(particle_shape_type(reactant.second.position(), rad), domain.id());
+
+ particle_shape_type new_particles[2];
+
+ int i = num_retries_;
+ while (--i >= 0)
+ {
+ boost::shared_ptr<structure_type> structure(
+ (*base_type::world_).get_structure(
+ reactant_species.structure_id));
+ position_type vector(
+ structure->random_vector(
+ r01 * traits_type::MINIMAL_SEPARATION_FACTOR,
+ this->rng()));
+ // place particles according to the ratio D1:D2
+ // this way, species with D=0 doesn't move.
+ // FIXME: what if D1 == D2 == 0?
+ for (;;) {
+ new_particles[0] = particle_shape_type(
+ (*base_type::world_).apply_boundary(
+ add(reactant.second.position(),
+ multiply(vector, D0 / D01))),
+ radius0);
+ new_particles[1] = particle_shape_type(
+ (*base_type::world_).apply_boundary(
+ add(reactant.second.position(),
+ multiply(vector, -D1 / D01))),
+ radius1);
+
+ length_type const distance_between_new_particles(
+ (*base_type::world_).distance(
+ new_particles[0].position(),
+ new_particles[1].position()));
+ if (distance_between_new_particles >= r01)
+ break;
+
+ vector = multiply(vector, 1.0 + 1e-7);
+ }
+
+ // accept the new positions if there is enough space.
+ if (((*base_type::world_).no_overlap(
+ new_particles[0], reactant.first)) &&
+ ((*base_type::world_).no_overlap(
+ new_particles[1], reactant.first)))
+ break;
+ }
+ if (i < 0)
+ {
+ LOG_INFO(("no space for product particles."));
+ throw no_space();
+ }
+
+ remove_domain(domain);
+ (*base_type::world_).remove_particle(reactant.first);
+
+ particle_id_pair const pp[] = {
+ (*base_type::world_).new_particle(
+ product_id0, new_particles[0].position()).first,
+ (*base_type::world_).new_particle(
+ product_id1, new_particles[1].position()).first
+ };
+ // create domains for two particles and add them to
+ // the event queue
+ add_event(*create_single(pp[0]), SINGLE_EVENT_ESCAPE);
+ add_event(*create_single(pp[1]), SINGLE_EVENT_ESCAPE);
+
+ if (base_type::rrec_)
+ {
+ // (*base_type::rrec_)(reaction_record_type(
+ // r.id(), array_gen(pp[0].first, pp[1].first),
+ // reactant.first));
+ (*base_type::rrec_)(reaction_record_type(
+ r.id(), array_gen(pp[0], pp[1]), reactant));
+ }
+ }
+ break;
+ default:
+ throw not_implemented("reactions that produces more than two products are not supported.");
+ }
+ return true;
+ }
+ // }}}
+
+ time_type draw_single_reaction_time(species_id_type const& sid)
+ {
+ reaction_rules const& rules(
+ (*base_type::network_rules_).query_reaction_rule(sid));
+ rate_type const k_tot(calculate_k_tot(rules));
+ if (k_tot <= 0.)
+ {
+ return std::numeric_limits<time_type>::infinity();
+ }
+ else if (k_tot == std::numeric_limits<rate_type>::infinity())
+ {
+ return 0.;
+ }
+ else
+ {
+ const double rnd(this->rng().uniform(0., 1.));
+ if(rnd <= 0.)
+ {
+ return std::numeric_limits<time_type>::infinity();
+ }
+ else
+ {
+ return (1. / k_tot) * (- std::log(rnd)); // log(1/x) == - log(x)
+ }
+ }
+ }
+
+ template<typename Tshell>
+ time_type draw_escape_or_interaction_time(AnalyticalSingle<traits_type, Tshell> const& domain)
+ {
+ if (domain.particle().second.D() == 0.)
+ {
+ return std::numeric_limits<time_type>::infinity();
+ }
+ else
+ {
+ typedef Tshell shell_type;
+ typedef typename shell_type::shape_type shape_type;
+ typedef typename detail::get_greens_function<shape_type>::type greens_function;
+ return greens_function(domain.particle().second.D(),
+ domain.mobility_radius())
+ .drawTime(this->rng().uniform(0., 1.));
+ }
+ }
+
+ template<typename Tshell>
+ std::pair<time_type, pair_event_kind>
+ draw_com_escape_or_iv_event_time(AnalyticalPair<traits_type, Tshell> const& domain)
+ {
+ typedef Tshell shell_type;
+ typedef typename shell_type::shape_type shape_type;
+ typedef typename detail::get_pair_greens_function<shape_type> pair_greens_functions;
+ typedef typename pair_greens_functions::iv_type iv_greens_function;
+ typedef typename pair_greens_functions::com_type com_greens_function;
+ BOOST_ASSERT(::size(domain.reactions()) == 1);
+ time_type const dt_com(
+ com_greens_function(domain.D_R(), domain.a_R()).drawTime(this->rng().uniform(0., 1.)));
+ time_type const dt_iv(
+ iv_greens_function(domain.D_tot(), domain.reactions()[0].k(),
+ domain.r0(), domain.sigma(), domain.a_r()).drawTime(this->rng().uniform(0., 1.)));
+ if (dt_com < dt_iv)
+ {
+ return std::make_pair(dt_com, PAIR_EVENT_COM_ESCAPE);
+ }
+ else
+ {
+ return std::make_pair(dt_iv, PAIR_EVENT_IV_UNDETERMINED);
+ }
+ }
+
+ template<typename Tshell>
+ std::pair<time_type, pair_event_kind>
+ draw_single_reaction_time(AnalyticalPair<traits_type, Tshell> const& domain)
+ {
+ time_type const dt[2] = {
+ draw_single_reaction_time(domain.particles()[0].second.species()),
+ draw_single_reaction_time(domain.particles()[1].second.species())
+ };
+ if (dt[0] < dt[1])
+ {
+ return std::make_pair(dt[0], PAIR_EVENT_SINGLE_REACTION_0);
+ }
+ else
+ {
+ return std::make_pair(dt[1], PAIR_EVENT_SINGLE_REACTION_1);
+ }
+ }
+
+ // {{{ determine_next_event
+ template<typename Tshell>
+ void determine_next_event(AnalyticalSingle<traits_type, Tshell>& domain)
+ {
+ typedef Tshell shell_type;
+ typedef typename shell_type::shape_type shape_type;
+ typedef typename detail::get_greens_function<shape_type>::type greens_function;
+ time_type const dt_reaction(draw_single_reaction_time(domain.particle().second.species()));
+ time_type const dt_escape_or_interaction(draw_escape_or_interaction_time(domain));
+ LOG_DEBUG(("determine_next_event: %s => dt_reaction=%.16g, "
+ "dt_escape_or_interaction=%.16g",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ dt_reaction, dt_escape_or_interaction));
+ single_event_kind event_kind;
+ if (dt_reaction < dt_escape_or_interaction)
+ {
+ domain.dt() = dt_reaction;
+ event_kind = SINGLE_EVENT_REACTION;
+ }
+ else
+ {
+ domain.dt() = dt_escape_or_interaction;
+ event_kind = SINGLE_EVENT_ESCAPE;
+ }
+
+ domain.last_time() = this->t();
+ add_event(domain, event_kind);
+ }
+
+ void determine_next_event(single_type& domain)
+ {
+ {
+ spherical_single_type* _domain(
+ dynamic_cast<spherical_single_type*>(&domain));
+ if (_domain)
+ {
+ determine_next_event(*_domain);
+ return;
+ }
+ }
+ {
+ cylindrical_single_type* _domain(
+ dynamic_cast<cylindrical_single_type*>(&domain));
+ if (_domain)
+ {
+ determine_next_event(*_domain);
+ return;
+ }
+ }
+ throw not_implemented("unsupported domain type");
+ }
+
+ template<typename Tshell>
+ void determine_next_event(AnalyticalPair<traits_type, Tshell>& domain)
+ {
+ std::pair<time_type, pair_event_kind> const dt_reaction(draw_single_reaction_time(domain));
+ std::pair<time_type, pair_event_kind> const dt_com_escape_or_iv_event(draw_com_escape_or_iv_event_time(domain));
+ std::pair<time_type, pair_event_kind> const dt_and_event_pair(
+ dt_reaction.first < dt_com_escape_or_iv_event.first ?
+ dt_reaction: dt_com_escape_or_iv_event);
+ domain.dt() = dt_and_event_pair.first;
+ domain.last_time() = this->t();
+ add_event(domain, dt_and_event_pair.second);
+ }
+
+ void determine_next_event(pair_type& domain)
+ {
+ {
+ spherical_pair_type* _domain(
+ dynamic_cast<spherical_pair_type*>(&domain));
+ if (_domain)
+ {
+ determine_next_event(*_domain);
+ return;
+ }
+ }
+ {
+ cylindrical_pair_type* _domain(
+ dynamic_cast<cylindrical_pair_type*>(&domain));
+ if (_domain)
+ {
+ determine_next_event(*_domain);
+ return;
+ }
+ }
+ throw not_implemented("unsupported domain type");
+ }
+ // }}}
+
+ // get_intruders {{{
+ std::pair<std::vector<domain_id_type>*,
+ std::pair<domain_id_type, length_type> >
+ get_intruders(particle_shape_type const& p,
+ domain_id_type const& ignore) const
+ {
+ typedef intruder_collector collector_type;
+
+ collector_type col((*base_type::world_), p, ignore);
+ boost::fusion::for_each(smatm_, shell_collector_applier<collector_type>(col, p.position()));
+ return std::make_pair(col.intruders.container().get(), col.closest);
+ }
+ // }}}
+
+ template<typename TdidSet>
+ std::pair<domain_id_type, length_type>
+ get_closest_domain(position_type const& p, TdidSet const& ignore) const
+ {
+ typedef closest_object_finder<TdidSet> collector_type;
+
+ collector_type col((*base_type::world_), p, ignore);
+ boost::fusion::for_each(smatm_, shell_collector_applier<collector_type>(col, p));
+ return col.closest;
+ }
+
+ void restore_domain(single_type& domain)
+ {
+ std::pair<domain_id_type, length_type> const closest(
+ get_closest_domain(
+ domain.position(),
+ array_gen(domain.id())));
+ restore_domain(domain, closest);
+ }
+
+ template<typename T>
+ void restore_domain(AnalyticalSingle<traits_type, T>& domain,
+ std::pair<domain_id_type, length_type> const& closest)
+ {
+ typedef typename AnalyticalSingle<traits_type, T>::shell_type shell_type;
+ domain_type const* closest_domain(
+ closest.second == std::numeric_limits<length_type>::infinity() ?
+ (domain_type const*)0: get_domain(closest.first).get());
+ length_type new_shell_size(0.);
+
+ if (closest_domain)
+ {
+ single_type const* const _closest_domain(
+ dynamic_cast<single_type const*>(closest_domain));
+ if (_closest_domain)
+ {
+ length_type const distance_to_closest(
+ (*base_type::world_).distance(
+ domain.position(), _closest_domain->position()));
+ new_shell_size = calculate_single_shell_size(
+ domain, *_closest_domain,
+ distance_to_closest,
+ closest.second);
+ } else {
+ new_shell_size = closest.second / traits_type::SAFETY;
+ }
+ new_shell_size = std::min(max_shell_size(),
+ std::max(domain.particle().second.radius(), new_shell_size));
+ }
+ else
+ {
+ new_shell_size = max_shell_size();
+ }
+ LOG_DEBUG(("restore domain: %s (shell_size=%.16g, dt=%.16g) closest=%s (distance=%.16g)",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ new_shell_size,
+ domain.dt(),
+ closest_domain ?
+ boost::lexical_cast<std::string>(*closest_domain).c_str():
+ "(none)",
+ closest.second));
+ if (base_type::paranoiac_)
+ {
+ BOOST_ASSERT(check_overlap(
+ particle_shape_type(domain.position(), new_shell_size),
+ domain.particle().first));
+ }
+ domain.size() = new_shell_size;
+ update_shell_matrix(domain);
+ BOOST_ASSERT(domain.size() == new_shell_size);
+ }
+
+ void restore_domain(single_type& domain,
+ std::pair<domain_id_type, length_type> const& closest)
+ {
+ {
+ spherical_single_type *_domain(
+ dynamic_cast<spherical_single_type*>(&domain));
+ if (_domain)
+ return restore_domain(*_domain, closest);
+ }
+ {
+ cylindrical_single_type *_domain(
+ dynamic_cast<cylindrical_single_type*>(&domain));
+ if (_domain)
+ return restore_domain(*_domain, closest);
+ }
+ throw not_implemented(std::string("unsupported domain type"));
+ }
+
+ template<typename Trange>
+ void burst_non_multis(Trange const& domain_ids,
+ std::vector<boost::shared_ptr<domain_type> >& bursted)
+ {
+ BOOST_FOREACH (domain_id_type id, domain_ids)
+ {
+ boost::shared_ptr<domain_type> domain(get_domain(id));
+ if (dynamic_cast<multi_type*>(domain.get()))
+ {
+ bursted.push_back(domain);
+ }
+ else
+ {
+ burst(domain, bursted);
+ }
+ }
+ }
+
+ template<typename T>
+ length_type distance(AnalyticalSingle<traits_type, T> const& domain,
+ position_type const& pos) const
+ {
+ return (*base_type::world_).distance(shape(domain.shell().second), pos);
+ }
+
+ template<typename T>
+ length_type distance(AnalyticalPair<traits_type, T> const& domain,
+ position_type const& pos) const
+ {
+ return (*base_type::world_).distance(shape(domain.shell().second), pos);
+ }
+
+ length_type distance(multi_type const& domain, position_type const& pos) const
+ {
+ length_type retval(std::numeric_limits<length_type>::infinity());
+ BOOST_FOREACH (spherical_shell_id_pair const& shell,
+ domain.get_shells())
+ {
+ length_type const dist((*base_type::world_).distance(
+ shape(shell.second), pos));
+ if (retval > dist)
+ {
+ retval = dist;
+ }
+ }
+ return retval;
+ }
+
+ length_type distance(domain_type const& domain, position_type const& pos) const
+ {
+ length_type retval;
+
+ struct distance_visitor: ImmutativeDomainVisitor<traits_type>
+ {
+ virtual ~distance_visitor() {}
+
+ virtual void operator()(multi_type const& domain) const
+ {
+ retval = outer.distance(domain, pos);
+ }
+
+ virtual void operator()(spherical_single_type const& domain) const
+ {
+ retval = outer.distance(domain, pos);
+ }
+
+ virtual void operator()(cylindrical_single_type const& domain) const
+ {
+ retval = outer.distance(domain, pos);
+ }
+
+ virtual void operator()(spherical_pair_type const& domain) const
+ {
+ retval = outer.distance(domain, pos);
+ }
+
+ virtual void operator()(cylindrical_pair_type const& domain) const
+ {
+ retval = outer.distance(domain, pos);
+ }
+
+ distance_visitor(EGFRDSimulator const& outer, position_type const& pos,
+ length_type& retval)
+ : outer(outer), pos(pos), retval(retval) {}
+
+ EGFRDSimulator const& outer;
+ position_type const& pos;
+ length_type& retval;
+ };
+
+ domain.accept(distance_visitor(*this, pos, retval));
+ return retval;
+ }
+
+ boost::optional<pair_type&>
+ form_pair(single_type& domain, single_type& possible_partner,
+ std::vector<boost::shared_ptr<domain_type> > const& neighbors)
+ {
+ LOG_DEBUG(("trying to form Pair(%s, %s)",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ boost::lexical_cast<std::string>(possible_partner).c_str()));
+ // 1. Determine min shell size.
+ length_type const r[] = {
+ domain.particle().second.radius(),
+ possible_partner.particle().second.radius()
+ };
+ length_type const sigma(r[0] + r[1]);
+
+ D_type const D[] = {
+ domain.particle().second.D(),
+ possible_partner.particle().second.D()
+ };
+ D_type const D01(D[0] + D[1]);
+
+ BOOST_ASSERT(domain.particle().second.position() ==
+ domain.position());
+
+ BOOST_ASSERT(possible_partner.particle().second.position() ==
+ possible_partner.position());
+
+ position_type iv(
+ subtract(domain.position(),
+ (*base_type::world_).periodic_transpose(
+ possible_partner.position(),
+ domain.position())));
+ length_type const r0(length(iv));
+ length_type const distance_from_sigma(r0 - sigma);
+ BOOST_ASSERT(distance_from_sigma >= 0);
+
+ length_type const shell_size[] = {
+ r0 * D[0] / D01 + r[0], r0 * D[1] / D01 + r[1]
+ };
+ length_type const shell_size_margin[] = {
+ r[0] * 2,
+ r[1] * 2
+ };
+ size_t const larger_shell_index(
+ shell_size[0] + shell_size_margin[0] >=
+ shell_size[1] + shell_size_margin[1] ? 0: 1);
+ length_type const min_shell_size(shell_size[larger_shell_index]);
+ length_type const min_shell_size_margin(shell_size_margin[larger_shell_index]);
+
+ // 2. Check if min shell size not larger than max shell size or
+ // sim cell size.
+ position_type com((*base_type::world_).apply_boundary(
+ (*base_type::world_).calculate_pair_CoM(
+ domain.position(), possible_partner.position(),
+ D[0], D[1])));
+ length_type const min_shell_size_with_margin(
+ min_shell_size + min_shell_size_margin);
+ length_type const max_shell_size(
+ std::min(this->max_shell_size(),
+ distance_from_sigma * 100
+ + sigma + min_shell_size_margin));
+
+ if (min_shell_size_with_margin >= max_shell_size)
+ {
+ LOG_DEBUG(("Pair(%s, %s) not formed: min_shell_size %.16g >="
+ "max_shell_size %.16g",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ boost::lexical_cast<std::string>(possible_partner).c_str(),
+ min_shell_size_with_margin, max_shell_size));
+ return boost::optional<pair_type&>();
+ }
+
+ // 3. Check if bursted Singles not too close.
+ // The simple check for closest below could miss
+ // some of them, because sizes of these Singles for this
+ // distance check has to include SINGLE_SHELL_FACTOR, while
+ // these burst objects have zero mobility radii. This is not
+ // beautiful, a cleaner framework may be possible.
+
+ domain_type* closest_domain (0);
+ length_type closest_shell_distance(std::numeric_limits<length_type>::infinity());
+ BOOST_FOREACH (boost::shared_ptr<domain_type> _neighbor, neighbors)
+ {
+ single_type* const neighbor(
+ dynamic_cast<single_type*>(_neighbor.get()));
+ if (neighbor && neighbor->id() != possible_partner.id())
+ {
+ length_type const shell_distance(
+ (*base_type::world_).distance(com, neighbor->position()) -
+ neighbor->particle().second.radius() *
+ (1.0 + traits_type::SINGLE_SHELL_FACTOR));
+ if (shell_distance < closest_shell_distance)
+ {
+ closest_domain = neighbor;
+ closest_shell_distance = shell_distance;
+ }
+ }
+ }
+
+ if (closest_domain)
+ {
+ BOOST_ASSERT(closest_shell_distance > 0);
+
+ if (closest_shell_distance <= min_shell_size_with_margin)
+ {
+ LOG_DEBUG(("Pair(%s, %s) not formed: squeezed by burst neighbor %s",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ boost::lexical_cast<std::string>(possible_partner).c_str(),
+ boost::lexical_cast<std::string>(*closest_domain).c_str()));
+ return boost::optional<pair_type&>();
+ }
+ }
+
+ // 4. Determine shell size and check if closest object not too
+ // close (squeezing).
+ {
+ std::pair<domain_id_type, length_type> possible_closest(
+ get_closest_domain(com, array_gen(domain.id(),
+ possible_partner.id())));
+ if (possible_closest.second < closest_shell_distance)
+ {
+ domain_type* const _closest_domain(
+ get_domain(possible_closest.first).get());
+ closest_domain = _closest_domain;
+ closest_shell_distance = possible_closest.second;
+ }
+ }
+
+ if (closest_domain)
+ {
+ LOG_DEBUG(("Pair closest neighbor: %s %.16g, "
+ "min_shell_with_margin=%.16g",
+ boost::lexical_cast<std::string>(*closest_domain).c_str(),
+ closest_shell_distance,
+ min_shell_size_with_margin));
+ BOOST_ASSERT(closest_shell_distance > 0);
+ }
+
+ length_type new_shell_size(0.);
+
+ {
+ single_type* const _closest_domain(
+ dynamic_cast<single_type*>(closest_domain));
+ if (_closest_domain)
+ {
+ particle_type const& closest_domain_particle(
+ _closest_domain->particle().second);
+ D_type const D_tot(closest_domain_particle.D() + D01);
+ length_type const closest_particle_distance(
+ (*base_type::world_).distance(
+ com, closest_domain_particle.position()));
+ length_type const closest_min_shell(
+ closest_domain_particle.radius() *
+ (traits_type::SINGLE_SHELL_FACTOR + 1.0));
+
+ // options for shell size:
+ // a. ideal shell size
+ // b. closest shell is from a bursted single
+ // c. closest shell is closer than ideal shell size
+ new_shell_size = std::min(
+ std::min(
+ (D01 / D_tot) * (
+ closest_particle_distance - min_shell_size
+ - closest_domain_particle.radius())
+ + min_shell_size,
+ closest_particle_distance - closest_min_shell),
+ closest_shell_distance);
+ }
+ else
+ {
+ new_shell_size = closest_shell_distance;
+ }
+ new_shell_size /= traits_type::SAFETY;
+
+ if (new_shell_size <= min_shell_size_with_margin)
+ {
+ LOG_DEBUG(("Pair(%s, %s) not formed%s%s",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ boost::lexical_cast<std::string>(possible_partner).c_str(),
+ closest_domain ? ": squeezed by ": "",
+ closest_domain ? boost::lexical_cast<std::string>(*closest_domain).c_str(): ""));
+ return boost::optional<pair_type&>();
+ }
+ }
+
+ // 5. Check if singles would not be better.
+ {
+ length_type const dist[] = {
+ (*base_type::world_).distance(com, domain.position()),
+ (*base_type::world_).distance(com, domain.position())
+ };
+
+ if (new_shell_size < std::max(
+ dist[0] + r[0] *
+ (1.0 + traits_type::SINGLE_SHELL_FACTOR),
+ dist[1] + r[1] *
+ (1.0 + traits_type::SINGLE_SHELL_FACTOR)) * 1.3)
+ {
+ LOG_DEBUG(("Pair(%s, %s) not formed: leaving singles are better",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ boost::lexical_cast<std::string>(possible_partner).c_str()));
+ return boost::optional<pair_type&>();
+ }
+ }
+
+ // 6. Ok, Pair makes sense. Create one.
+ new_shell_size = std::min(new_shell_size, max_shell_size);
+
+ boost::shared_ptr<pair_type> new_pair(
+ create_pair(
+ domain.particle(),
+ possible_partner.particle(),
+ com, iv, new_shell_size));
+
+ determine_next_event(*new_pair);
+ BOOST_ASSERT(new_pair->dt() >= 0);
+
+ new_pair->last_time() = this->t();
+
+ remove_domain(domain);
+ remove_domain(possible_partner);
+
+ BOOST_ASSERT(
+ (closest_domain && closest_shell_distance ==
+ std::numeric_limits<length_type>::infinity())
+ || new_shell_size < closest_shell_distance);
+ BOOST_ASSERT(new_shell_size >= min_shell_size_with_margin);
+ BOOST_ASSERT(new_shell_size <= max_shell_size);
+
+ LOG_INFO(("new_pair=%s, closest_shell_distance=%.16g, closest=%s",
+ boost::lexical_cast<std::string>(*new_pair).c_str(),
+ closest_shell_distance,
+ closest_domain ? boost::lexical_cast<std::string>(closest_domain).c_str(): "(none)"));
+
+ return *new_pair;
+ }
+
+ boost::optional<multi_type&>
+ form_multi(single_type& domain,
+ std::vector<boost::shared_ptr<domain_type> > const& neighbors,
+ std::pair<domain_type*, length_type> closest)
+ {
+ LOG_DEBUG(("form multi: neighbors=[%s], closest=%s",
+ stringize_and_join(
+ make_transform_iterator_range(neighbors,
+ dereference<boost::shared_ptr<domain_type> >()),
+ ", ").c_str(),
+ boost::lexical_cast<std::string>(*closest.first).c_str()));
+ length_type const min_shell_size(
+ domain.particle().second.radius() *
+ (1.0 + multi_shell_factor_));
+
+ // Multis shells need to be contiguous.
+ if (closest.second > min_shell_size)
+ {
+ LOG_DEBUG(("multi shells aren't close enough to each other (closest distance=%.16g, min_shell_size=%.16g)", closest.second, min_shell_size));
+ return boost::optional<multi_type&>();
+ }
+
+ // If there's a multi neighbor, merge others into it.
+ // Otherwise, create a new multi and let it hold them all.
+ multi_type* retval(0);
+ retval = dynamic_cast<multi_type*>(closest.first);
+ if (!retval)
+ {
+ retval = create_multi().get();
+ add_event(*retval);
+ LOG_DEBUG(("form multi: created a new multi %s",
+ boost::lexical_cast<std::string>(*retval).c_str()));
+ }
+
+ position_type const single_pos(domain.position());
+ add_to_multi(*retval, domain);
+
+ BOOST_FOREACH (boost::shared_ptr<domain_type> neighbor, neighbors)
+ {
+ length_type const dist(distance(*neighbor, single_pos));
+ if (dist < min_shell_size)
+ add_to_multi_recursive(*retval, *neighbor);
+ }
+
+ return *retval;
+ }
+
+ bool add_to_multi(multi_type& multi, single_type& single)
+ {
+ LOG_DEBUG(("adding single to multi: %s => %s",
+ boost::lexical_cast<std::string>(single).c_str(),
+ boost::lexical_cast<std::string>(multi).c_str()));
+
+ if (!multi.add_particle(single.particle()))
+ {
+ LOG_DEBUG(("particle %s is already added to %s",
+ boost::lexical_cast<std::string>(single.particle().first).c_str(),
+ boost::lexical_cast<std::string>(multi).c_str()));
+ return false;
+ }
+
+ spherical_shell_id_pair sid_shell_pair(
+ new_shell(
+ multi.id(),
+ typename spherical_shell_type::shape_type(
+ single.particle().second.position(),
+ single.particle().second.radius() *
+ (1. + multi_shell_factor_))));
+ multi.add_shell(sid_shell_pair);
+ remove_domain(single);
+ return true;
+ }
+
+ void add_to_multi(multi_type& multi, multi_type& other_multi)
+ {
+ if (multi.id() == other_multi.id())
+ {
+ LOG_DEBUG(("add multi to multi: given two multis are the same; do nothing"));
+ return;
+ }
+ if (multi.has_particle(other_multi.get_particles_range().front().first))
+ {
+ LOG_DEBUG(("add multi to multi: given multi already added."));
+ return;
+ }
+
+ LOG_DEBUG(("adding multi to multi: %s => %s",
+ boost::lexical_cast<std::string>(other_multi).c_str(),
+ boost::lexical_cast<std::string>(multi).c_str()));
+
+ // merge other_multi into multi. other_multi will be removed.
+ spherical_shell_matrix_type& mat(
+ *boost::fusion::at_key<spherical_shell_type>(smatm_));
+ BOOST_FOREACH (spherical_shell_id_pair const& _shell,
+ other_multi.get_shells())
+ {
+ typename spherical_shell_matrix_type::iterator const i(
+ mat.find(_shell.first));
+ BOOST_ASSERT(i != mat.end());
+ spherical_shell_type& shell((*i).second);
+ shell.did() = multi.id();
+ multi.add_shell(spherical_shell_id_pair(_shell.first, shell));
+ }
+
+ BOOST_FOREACH (particle_id_pair const& particle,
+ other_multi.get_particles_range())
+ {
+ multi.add_particle(particle);
+ }
+
+ remove_domain_but_shell(other_multi);
+ }
+
+ void add_to_multi_recursive(multi_type& multi, domain_type& domain)
+ {
+ LOG_DEBUG(("add_to_multi_recursive: multi=%s, domain=%s",
+ boost::lexical_cast<std::string>(multi).c_str(),
+ boost::lexical_cast<std::string>(domain).c_str()));
+ {
+ single_type* single(dynamic_cast<single_type*>(&domain));
+ if (single)
+ {
+ particle_shape_type const new_shell(
+ single->particle().second.position(),
+ single->particle().second.radius() *
+ (1.0 + multi_shell_factor_));
+
+ if (!add_to_multi(multi, *single))
+ {
+ return;
+ }
+
+ boost::scoped_ptr<std::vector<domain_id_type> > neighbors(
+ get_neighbor_domains(new_shell, single->id()));
+
+ std::vector<boost::shared_ptr<domain_type> > bursted;
+ burst_non_multis(*neighbors, bursted);
+
+ LOG_DEBUG(("add_to_multi_recursive: bursted=[%s]",
+ stringize_and_join(
+ make_transform_iterator_range(
+ bursted,
+ dereference<boost::shared_ptr<domain_type> >()),
+ ", ").c_str()));
+
+ BOOST_FOREACH (boost::shared_ptr<domain_type> neighbor, bursted)
+ {
+ length_type const dist(distance(*neighbor, single->position()));
+ if (dist < new_shell.radius())
+ add_to_multi_recursive(multi, *neighbor);
+ }
+ return;
+ }
+ }
+ {
+ multi_type* other_multi(dynamic_cast<multi_type*>(&domain));
+ if (other_multi)
+ {
+ add_to_multi(multi, *other_multi);
+ }
+ }
+ }
+
+ boost::optional<domain_type&> form_pair_or_multi(
+ single_type& domain,
+ std::vector<boost::shared_ptr<domain_type> > const& neighbors)
+ {
+ BOOST_ASSERT(!neighbors.empty());
+
+ domain_type* possible_partner(0);
+ length_type length_to_possible_partner(
+ std::numeric_limits<length_type>::infinity());
+ BOOST_FOREACH (boost::shared_ptr<domain_type> neighbor, neighbors)
+ {
+ length_type const dist(distance(*neighbor, domain.position()));
+ if (dist < length_to_possible_partner)
+ {
+ possible_partner = neighbor.get();
+ length_to_possible_partner = dist;
+ }
+ }
+
+ // First, try forming a Pair.
+ {
+ single_type* const _possible_partner(
+ dynamic_cast<single_type*>(possible_partner));
+ if (_possible_partner)
+ {
+ boost::optional<pair_type&> new_pair(
+ form_pair(domain, *_possible_partner, neighbors));
+ if (new_pair)
+ {
+ return new_pair.get();
+ }
+ }
+ }
+
+ // If a Pair is not formed, then try forming a Multi.
+ {
+ boost::optional<multi_type&> new_multi(
+ form_multi(domain, neighbors,
+ std::pair<domain_type*, length_type>(
+ possible_partner,
+ length_to_possible_partner)));
+ if (new_multi)
+ {
+ return new_multi.get();
+ }
+ }
+ return boost::optional<domain_type&>();
+ }
+
+ void fire_event(single_event const& event)
+ {
+ single_type& domain(event.domain());
+#if 0
+ BOOST_ASSERT(
+ std::abs(domain.dt() + domain.last_time() - this->t())
+ <= 1e-18 * this->t());
+#endif
+ ++single_step_count_[event.kind()];
+ switch (event.kind())
+ {
+ default: /* never get here */ BOOST_ASSERT(0); break;
+ case SINGLE_EVENT_REACTION:
+ LOG_DEBUG(("fire_single: single reaction (%s)", boost::lexical_cast<std::string>(domain).c_str()));
+ propagate(domain, draw_new_position(domain, domain.dt()), false);
+ try
+ {
+ attempt_single_reaction(domain);
+ }
+ catch (no_space const&)
+ {
+ LOG_DEBUG(("single reaction rejected"));
+ ++rejected_moves_;
+ domain.dt() = 0.;
+ domain.last_time() = this->t();
+ add_event(domain, SINGLE_EVENT_ESCAPE);
+ }
+ break;
+
+ case SINGLE_EVENT_ESCAPE:
+ LOG_DEBUG(("fire_single: single escape (%s)", boost::lexical_cast<std::string>(domain).c_str()));
+
+ // handle immobile case
+ if (domain.D() == 0.)
+ {
+ determine_next_event(domain);
+ domain.last_time() = this->t();
+ return;
+ }
+
+ if (domain.dt() != 0.)
+ // Heads up: shell matrix will be updated later in restore_domain().
+ // propagate(domain, draw_new_position(domain, domain.dt()), false);
+ propagate(domain, draw_escape_position(domain), false);
+ length_type const min_shell_radius(domain.particle().second.radius() * (1. + single_shell_factor_));
+ {
+ std::vector<domain_id_type>* intruders;
+ std::pair<domain_id_type, length_type> closest;
+
+ // boost::tie(intruders, closest) = get_intruders(
+ // particle_shape_type(
+ // domain.position(), min_shell_radius), domain.id());
+ {
+ std::pair<std::vector<domain_id_type>*,
+ std::pair<domain_id_type, length_type> >
+ res(get_intruders(particle_shape_type(
+ domain.position(),
+ min_shell_radius),
+ domain.id()));
+ intruders = res.first;
+ closest = res.second;
+ }
+
+ boost::scoped_ptr<std::vector<domain_id_type> > _(intruders);
+
+ LOG_DEBUG(("intruders: %s, closest: %s (dist=%.16g)",
+ intruders ?
+ stringize_and_join(*intruders, ", ").c_str():
+ "(none)",
+ boost::lexical_cast<std::string>(closest.first).c_str(),
+ closest.second));
+ if (intruders)
+ {
+ std::vector<boost::shared_ptr<domain_type> > bursted;
+ burst_non_multis(*intruders, bursted);
+ if (form_pair_or_multi(domain, bursted))
+ return;
+ // if nothing was formed, recheck closest and restore shells.
+ restore_domain(domain);
+ BOOST_FOREACH (boost::shared_ptr<domain_type> _single, bursted)
+ {
+ boost::shared_ptr<single_type> single(
+ boost::dynamic_pointer_cast<single_type>(_single));
+ if (!single)
+ continue;
+ restore_domain(*single);
+ // reschedule events for the restored domains
+ remove_event(*single);
+ determine_next_event(*single);
+ }
+ } else {
+ restore_domain(domain, closest);
+ }
+ determine_next_event(domain);
+ LOG_DEBUG(("%s (dt=%.16g)",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ domain.dt()));
+ }
+ }
+ }
+
+ template<typename Tshell>
+ GreensFunction3DRadAbs::EventKind
+ draw_iv_event_type(AnalyticalPair<traits_type, Tshell> const& domain)
+ {
+ typedef Tshell shell_type;
+ typedef typename shell_type::shape_type shape_type;
+ typedef typename detail::get_pair_greens_function<shape_type>::iv_type iv_greens_function;
+ // Draw actual pair event for iv at very last minute.
+ BOOST_ASSERT(::size(domain.reactions()) == 1);
+ reaction_rule_type const& r(domain.reactions()[0]);
+ iv_greens_function const gf(domain.D_tot(), r.k(), domain.r0(), domain.sigma(), domain.a_r());
+
+ double const rnd(this->rng().uniform(0, 1.));
+ return gf.drawEventType(rnd, domain.dt());
+ }
+
+ void fire_event(pair_event const& event)
+ {
+ {
+ spherical_pair_type* _domain(dynamic_cast<spherical_pair_type*>(&event.domain()));
+ if (_domain)
+ {
+ fire_event(*_domain, event.kind());
+ return;
+ }
+ }
+ {
+ cylindrical_pair_type* _domain(dynamic_cast<cylindrical_pair_type*>(&event.domain()));
+ if (_domain)
+ {
+ fire_event(*_domain, event.kind());
+ return;
+ }
+ }
+ }
+
+ template<typename T>
+ void fire_event(AnalyticalPair<traits_type, T>& domain, pair_event_kind kind)
+ {
+ typedef AnalyticalSingle<traits_type, T> corresponding_single_type;
+
+ if (kind == PAIR_EVENT_IV_UNDETERMINED)
+ {
+ // Draw actual pair event for iv at very last minute.
+ switch (draw_iv_event_type(domain))
+ {
+ case GreensFunction3DRadAbs::IV_ESCAPE:
+ kind = PAIR_EVENT_IV_ESCAPE;
+ break;
+ case GreensFunction3DRadAbs::IV_REACTION:
+ kind = PAIR_EVENT_IV_REACTION;
+ break;
+ }
+ }
+
+ ++pair_step_count_[kind];
+ LOG_DEBUG(("fire_pair: %s", stringize_event_kind(kind).c_str()));
+
+ // 1. Single reaction
+ // 2. Pair reaction
+ // 3a. IV escape
+ // 3b. com escape
+
+ switch (kind)
+ {
+ default: /* never get here */ BOOST_ASSERT(0); break;
+ case PAIR_EVENT_SINGLE_REACTION_0:
+ case PAIR_EVENT_SINGLE_REACTION_1:
+ {
+ int const index(kind == PAIR_EVENT_SINGLE_REACTION_0 ? 0 : 1);
+ // TODO.
+ //int const theother_index(1 - index);
+ position_type const old_CoM(domain.position());
+ LOG_DEBUG(("pair: single reaction %s", boost::lexical_cast<std::string>(domain.particles()[index].first).c_str()));
+
+ boost::array<boost::shared_ptr<single_type>, 2> const new_single(burst(domain));
+
+ try
+ {
+ attempt_single_reaction(*new_single[index]);
+ }
+ catch (no_space const&)
+ {
+ LOG_DEBUG(("pair event single reaction rejected"));
+ ++rejected_moves_;
+ }
+ }
+ break;
+
+ case PAIR_EVENT_COM_ESCAPE:
+ {
+ LOG_DEBUG(("=> com_escape"));
+ time_type const dt(domain.dt());
+ boost::array<position_type, 2> const new_pos(
+ draw_new_positions<draw_on_com_escape>(
+ domain, dt));
+ boost::array<boost::shared_ptr<single_type>, 2> const new_single(
+ propagate(domain, new_pos));
+
+ add_event(*new_single[0], SINGLE_EVENT_ESCAPE);
+ add_event(*new_single[1], SINGLE_EVENT_ESCAPE);
+ }
+ break;
+
+ case PAIR_EVENT_IV_REACTION:
+ {
+ LOG_DEBUG(("=> iv_reaction"));
+ BOOST_ASSERT(::size(domain.reactions()) == 1);
+ reaction_rule_type const& r(domain.reactions()[0]);
+
+ switch (::size(r.get_products()))
+ {
+ case 0:
+ {
+ (*base_type::world_).remove_particle(domain.particles()[0].first);
+ (*base_type::world_).remove_particle(domain.particles()[1].first);
+ if (base_type::rrec_)
+ {
+ (*base_type::rrec_)(reaction_record_type(
+ r.id(),
+ array_gen<particle_id_pair>(),
+ domain.particles()[0],
+ domain.particles()[1]));
+ }
+ }
+ break;
+ case 1:
+ {
+ species_id_type const& new_species_id(r.get_products()[0]);
+ molecule_info_type const new_species(
+ (*base_type::world_).get_molecule_info(new_species_id));
+
+ // calculate new R
+ position_type const new_com(
+ (*base_type::world_).apply_boundary(
+ draw_on_iv_reaction(
+ this->rng(),
+ *base_type::world_).draw_com(
+ domain, domain.dt())));
+
+ BOOST_ASSERT(
+ (*base_type::world_).distance(
+ domain.shell().second.position(),
+ new_com) + new_species.radius
+ < shape(domain.shell().second).radius());
+
+ (*base_type::world_).remove_particle(domain.particles()[0].first);
+ (*base_type::world_).remove_particle(domain.particles()[1].first);
+
+ particle_id_pair const new_particle(
+ (*base_type::world_).new_particle(
+ new_species_id, new_com).first);
+ boost::shared_ptr<single_type> new_single(
+ create_single(new_particle));
+ add_event(*new_single, SINGLE_EVENT_ESCAPE);
+
+ if (base_type::rrec_)
+ {
+ // (*base_type::rrec_)(reaction_record_type(
+ // r.id(),
+ // array_gen(new_particle.first),
+ // domain.particles()[0].first,
+ // domain.particles()[1].first));
+ (*base_type::rrec_)(reaction_record_type(
+ r.id(),
+ array_gen(new_particle),
+ domain.particles()[0],
+ domain.particles()[1]));
+ }
+ }
+ break;
+ default:
+ throw not_implemented("num products >= 2 not supported.");
+ }
+ remove_domain(domain);
+ }
+ break;
+ case PAIR_EVENT_IV_ESCAPE:
+ {
+ LOG_DEBUG(("=> iv_escape"));
+ time_type const dt(domain.dt());
+ boost::array<position_type, 2> const new_pos(
+ draw_new_positions<draw_on_iv_escape>(
+ domain, dt));
+ boost::array<boost::shared_ptr<single_type>, 2> const new_single(
+ propagate(domain, new_pos));
+
+ add_event(*new_single[0], SINGLE_EVENT_ESCAPE);
+ add_event(*new_single[1], SINGLE_EVENT_ESCAPE);
+ }
+ break;
+ }
+ }
+
+ void fire_event(multi_event& event)
+ {
+ multi_type& domain(event.domain());
+ domain.step();
+ LOG_DEBUG(("fire_multi: last_event=%s", boost::lexical_cast<std::string>(domain.last_event()).c_str()));
+ multi_step_count_[domain.last_event()]++;
+ switch (domain.last_event())
+ {
+ default: /* never get here */ BOOST_ASSERT(0); break;
+ case multi_type::REACTION:
+ if (base_type::rrec_)
+ (*base_type::rrec_)(domain.last_reaction());
+ burst(domain);
+ break;
+ case multi_type::ESCAPE:
+ burst(domain);
+ break;
+ case multi_type::NONE:
+ add_event(domain);
+ break;
+ }
+ }
+
+ void fire_event(birth_event& event)
+ {
+ const reaction_rule_type& rr(event.reaction_rule());
+ BOOST_ASSERT(::size(rr.get_products()));
+ species_id_type const& sp(rr.get_products()[0]);
+ LOG_DEBUG(("fire_birth: product=%s", boost::lexical_cast<std::string>(sp).c_str()));
+
+ try
+ {
+ molecule_info_type const minfo(
+ (*base_type::world_).get_molecule_info(sp));
+
+ //XXX: A cuboidal region is expected here.
+ const position_type new_pos(
+ this->rng().uniform(0, (*base_type::world_).edge_lengths()[0]),
+ this->rng().uniform(0, (*base_type::world_).edge_lengths()[1]),
+ this->rng().uniform(0, (*base_type::world_).edge_lengths()[2]));
+
+ const particle_shape_type new_particle(new_pos, minfo.radius);
+
+ clear_volume(new_particle);
+
+ if (!(*base_type::world_).no_overlap(new_particle))
+ {
+ LOG_INFO(("no space for product particle."));
+ throw no_space();
+ }
+
+ particle_id_pair pp(
+ (*base_type::world_).new_particle(sp, new_pos).first);
+
+ if (base_type::rrec_)
+ {
+ (*base_type::rrec_)(
+ reaction_record_type(rr.id(), array_gen(pp)));
+ }
+
+ boost::shared_ptr<single_type> single(create_single(pp));
+ add_event(*single, SINGLE_EVENT_ESCAPE);
+ }
+ catch (no_space const&)
+ {
+ LOG_DEBUG(("birth reaction rejected."));
+ ++rejected_moves_;
+ }
+
+ add_event(rr);
+ }
+
+ void fire_event(event_type& event)
+ {
+ {
+ single_event* _event(dynamic_cast<single_event*>(&event));
+ if (_event)
+ {
+ fire_event(*_event);
+ return;
+ }
+ }
+ {
+ pair_event* _event(dynamic_cast<pair_event*>(&event));
+ if (_event)
+ {
+ fire_event(*_event);
+ return;
+ }
+ }
+ {
+ multi_event* _event(dynamic_cast<multi_event*>(&event));
+ if (_event)
+ {
+ fire_event(*_event);
+ return;
+ }
+ }
+ {
+ birth_event* _event(dynamic_cast<birth_event*>(&event));
+ if (_event)
+ {
+ fire_event(*_event);
+ return;
+ }
+ }
+ throw not_implemented(std::string("unsupported domain type"));
+ }
+
+ void _step()
+ {
+ if (base_type::paranoiac_)
+ BOOST_ASSERT(check());
+
+ ++base_type::num_steps_;
+
+ (*dynamic_cast<ReactionRecorderWrapper<reaction_record_type>*>(
+ base_type::rrec_.get())).clear();
+
+ if (scheduler_.size() == 0)
+ {
+ this->set_t(scheduler_.next_time());
+ return;
+ }
+
+ event_id_pair_type ev(scheduler_.pop());
+ this->set_t(ev.second->time());
+
+ LOG_INFO(("%d: t=%.16g dt=%.16g domain=%s rejectedmoves=%d",
+ base_type::num_steps_, this->t(), base_type::dt_,
+ boost::lexical_cast<std::string>(dynamic_cast<domain_event_base const*>(ev.second.get())->domain()).c_str(),
+ rejected_moves_));
+
+ fire_event(*ev.second);
+
+ time_type const next_time(scheduler_.top().second->time());
+ base_type::dt_ = next_time - this->t();
+
+ if (base_type::dt_ == 0.)
+ {
+ ++zero_step_count_;
+ if (zero_step_count_ >= std::max(scheduler_.size() * 3, static_cast<std::size_t>(10u)))
+ {
+ throw illegal_state("too many dt=zero steps. simulator halted?");
+ }
+ }
+ else
+ {
+ zero_step_count_ = 0;
+ }
+ }
+
+ static domain_kind get_domain_kind(domain_type const& domain)
+ {
+ struct domain_kind_visitor: ImmutativeDomainVisitor<traits_type>
+ {
+ virtual ~domain_kind_visitor() {}
+
+ virtual void operator()(multi_type const&) const
+ {
+ retval = MULTI;
+ }
+
+ virtual void operator()(spherical_single_type const&) const
+ {
+ retval = SPHERICAL_SINGLE;
+ }
+
+ virtual void operator()(cylindrical_single_type const&) const
+ {
+ retval = CYLINDRICAL_SINGLE;
+ }
+
+ virtual void operator()(spherical_pair_type const&) const
+ {
+ retval = SPHERICAL_PAIR;
+ }
+
+ virtual void operator()(cylindrical_pair_type const&) const
+ {
+ retval = CYLINDRICAL_PAIR;
+ }
+
+ domain_kind_visitor(domain_kind& retval): retval(retval) {}
+
+ domain_kind& retval;
+ };
+
+ domain_kind retval = NONE;
+ domain.accept(domain_kind_visitor(retval));
+ return retval;
+ }
+
+ static domain_kind get_domain_kind(spherical_single_type const&)
+ {
+ return SPHERICAL_SINGLE;
+ }
+
+ static domain_kind get_domain_kind(cylindrical_single_type const&)
+ {
+ return CYLINDRICAL_SINGLE;
+ }
+
+ static domain_kind get_domain_kind(spherical_pair_type const&)
+ {
+ return SPHERICAL_PAIR;
+ }
+
+ static domain_kind get_domain_kind(cylindrical_pair_type const&)
+ {
+ return CYLINDRICAL_PAIR;
+ }
+
+ static domain_kind get_domain_kind(multi_type const&)
+ {
+ return MULTI;
+ }
+
+ void dump_events() const
+ {
+ LOG_INFO(("QUEUED EVENTS:"));
+ BOOST_FOREACH (event_id_pair_type const& ev, scheduler_.events())
+ {
+ LOG_INFO((" #%d: %s", ev.first, stringize_event(*ev.second).c_str()));
+ }
+ }
+
+ static std::string stringize_event(event_type const& ev)
+ {
+ {
+ single_event const* _ev(dynamic_cast<single_event const*>(&ev));
+ if (_ev)
+ {
+ return stringize_event(*_ev);
+ }
+ }
+ {
+ pair_event const* _ev(dynamic_cast<pair_event const*>(&ev));
+ if (_ev)
+ {
+ return stringize_event(*_ev);
+ }
+ }
+ {
+ multi_event const* _ev(dynamic_cast<multi_event const*>(&ev));
+ if (_ev)
+ {
+ return stringize_event(*_ev);
+ }
+ }
+ return (boost::format("Event(t=%.16g)") % ev.time()).str();
+ }
+
+ static std::string stringize_event_kind(enum single_event_kind kind)
+ {
+ switch (kind)
+ {
+ default: /* never get here */ BOOST_ASSERT(0); break;
+ case SINGLE_EVENT_ESCAPE:
+ return "escape";
+
+ case SINGLE_EVENT_REACTION:
+ return "reaction";
+ }
+ }
+
+ static std::string stringize_event_kind(enum pair_event_kind kind)
+ {
+ switch (kind)
+ {
+ default: /* never get here */ BOOST_ASSERT(0); break;
+ case PAIR_EVENT_SINGLE_REACTION_0:
+ return "reaction(0)";
+
+ case PAIR_EVENT_SINGLE_REACTION_1:
+ return "reaction(1)";
+
+ case PAIR_EVENT_COM_ESCAPE:
+ return "com_escape";
+
+ case PAIR_EVENT_IV_UNDETERMINED:
+ return "iv_undetermined";
+
+ case PAIR_EVENT_IV_ESCAPE:
+ return "iv_escape";
+
+ case PAIR_EVENT_IV_REACTION:
+ return "iv_reaction";
+ }
+ }
+
+ static std::string stringize_event(single_event const& ev)
+ {
+ return (boost::format("SingleEvent(t=%.16g, kind=%s, domain=%s)") %
+ ev.time() % stringize_event_kind(ev.kind()) %
+ boost::lexical_cast<std::string>(ev.domain())).str();
+ }
+
+ static std::string stringize_event(pair_event const& ev)
+ {
+ return (boost::format("PairEvent(t=%.16g, kind=%s, domain=%s)") %
+ ev.time() % stringize_event_kind(ev.kind()) %
+ boost::lexical_cast<std::string>(ev.domain())).str();
+ }
+
+ static std::string stringize_event(multi_event const& ev)
+ {
+ return (boost::format("MultiEvent(t=%.16g, domain=%s)") %
+ ev.time() % boost::lexical_cast<std::string>(ev.domain())).str();
+ }
+
+ template<typename T>
+ bool check_domain(AnalyticalSingle<traits_type, T> const& domain) const
+ {
+ LOG_DEBUG(("checking domain %s", boost::lexical_cast<std::string>(domain).c_str()));
+ bool retval(true);
+ std::pair<domain_id_type, length_type> closest(
+ get_closest_domain(domain.position(), array_gen(domain.id())));
+ CHECK(shape_size(shape(domain.shell().second)) <= user_max_shell_size_);
+ CHECK(shape_size(shape(domain.shell().second)) <= max_shell_size());
+ CHECK(closest.second > shape_size(shape(domain.shell().second)));
+ return retval;
+ }
+
+ template<typename T>
+ bool check_domain(AnalyticalPair<traits_type, T> const& domain) const
+ {
+ LOG_DEBUG(("checking domain %s", boost::lexical_cast<std::string>(domain).c_str()));
+ bool retval(true);
+ std::pair<domain_id_type, length_type> closest(
+ get_closest_domain(domain.position(), array_gen(domain.id())));
+ CHECK(shape_size(shape(domain.shell().second)) <= user_max_shell_size_);
+ CHECK(shape_size(shape(domain.shell().second)) <= max_shell_size());
+ CHECK(closest.second > shape_size(shape(domain.shell().second)));
+ return retval;
+ }
+
+ bool check_domain(multi_type const& domain) const
+ {
+ LOG_DEBUG(("checking domain %s", boost::lexical_cast<std::string>(domain).c_str()));
+ bool retval(true);
+ BOOST_FOREACH (typename multi_type::spherical_shell_id_pair const& shell,
+ domain.get_shells())
+ {
+ std::pair<domain_id_type, length_type> closest(
+ get_closest_domain(shape_position(shape(shell.second)),
+ array_gen(domain.id())));
+ CHECK(shape_size(shape(shell.second)) <= user_max_shell_size_);
+ CHECK(shape_size(shape(shell.second)) <= max_shell_size());
+ CHECK(closest.second > shape_size(shape(shell.second)));
+ }
+ return retval;
+ }
+
+ bool check_domain(domain_type const& domain) const
+ {
+ struct visitor: public ImmutativeDomainVisitor<traits_type>
+ {
+ virtual ~visitor() {}
+
+ virtual void operator()(multi_type const& domain) const
+ {
+ retval = self.check_domain(domain);
+ }
+
+ virtual void operator()(spherical_single_type const& domain) const
+ {
+ retval = self.check_domain(domain);
+ }
+
+ virtual void operator()(cylindrical_single_type const& domain) const
+ {
+ retval = self.check_domain(domain);
+ }
+
+ virtual void operator()(spherical_pair_type const& domain) const
+ {
+ retval = self.check_domain(domain);
+ }
+
+ virtual void operator()(cylindrical_pair_type const& domain) const
+ {
+ retval = self.check_domain(domain);
+ }
+
+ visitor(EGFRDSimulator const& self, bool& retval)
+ : self(self), retval(retval) {}
+
+ EGFRDSimulator const& self;
+ bool& retval;
+ };
+
+ bool retval;
+ domain.accept(visitor(*this, retval));
+ return retval;
+ }
+
+ bool check_overlap(particle_shape_type const& s) const
+ {
+ const particle_id_pair_and_distance_list overlapped(
+ (*base_type::world_).check_overlap(s));
+
+ if (overlapped.size() > 0)
+ {
+ LOG_DEBUG(("check_overlap %s failed:",
+ boost::lexical_cast<std::string>(s).c_str()));
+ dump_overlapped(overlapped);
+ return false;
+ }
+ return true;
+ }
+
+ bool check_overlap(particle_shape_type const& s, particle_id_type const& ignore) const
+ {
+ const particle_id_pair_and_distance_list overlapped(
+ (*base_type::world_).check_overlap(s, ignore));
+
+ if (overlapped.size() > 0)
+ {
+ LOG_DEBUG(("check_overlap %s failed:",
+ boost::lexical_cast<std::string>(s).c_str());
+ dump_overlapped(overlapped));
+ return false;
+ }
+ return true;
+ }
+
+ bool check_overlap(particle_shape_type const& s, particle_id_type const& ignore1, particle_id_type const& ignore2) const
+ {
+ const particle_id_pair_and_distance_list overlapped(
+ (*base_type::world_).check_overlap(s, ignore1, ignore2));
+
+ if (overlapped.size() > 0)
+ {
+ LOG_DEBUG(("check_overlap %s failed:",
+ boost::lexical_cast<std::string>(s).c_str()));
+ dump_overlapped(overlapped);
+ return false;
+ }
+ return true;
+ }
+
+ void dump_overlapped(particle_id_pair_and_distance_list const& list)const
+ {
+ if (log_.level() == Logger::L_DEBUG)
+ {
+ BOOST_FOREACH (particle_id_pair_and_distance const& i, list)
+ {
+ log_.debug(" (%s:%s) %.16g",
+ boost::lexical_cast<std::string>(i.first.first).c_str(),
+ boost::lexical_cast<std::string>(i.first.second).c_str(),
+ i.second);
+ }
+ }
+ }
+
+ static rate_type calculate_k_tot(reaction_rules const& rules)
+ {
+ rate_type k_tot(0.);
+ BOOST_FOREACH (reaction_rule_type const& rule, rules)
+ {
+ k_tot += rule.k();
+ }
+ return k_tot;
+ }
+
+ reaction_rule_type const& draw_reaction_rule(reaction_rules const& rules)
+ {
+ const rate_type k_tot(calculate_k_tot(rules));
+ if(k_tot == std::numeric_limits<rate_type>::infinity())
+ {
+ LOG_WARNING(("k_tot == infinite: first reaction type applied."));
+ return rules[0];
+ }
+
+ const rate_type t(this->rng().uniform(0., 1.) * k_tot);
+ rate_type a(0.);
+ BOOST_FOREACH(reaction_rule_type const& r, rules)
+ {
+ a += r.k();
+ if (a > t)
+ return r;
+ }
+
+ BOOST_ASSERT(false); // should never happen
+ }
+
+ //template<typename T1, typename T2>
+ static position_type
+ //adjust_iv_with_old_iv(T1 const& new_iv, T2 const& old_iv)
+ adjust_iv_with_old_iv(position_type const& new_iv, position_type const& old_iv)
+ {
+ length_type const angle(std::acos(old_iv[2] / length(old_iv)));
+ if (std::fmod(angle, M_PI) != 0.0)
+ {
+ position_type const rotation_axis(
+ normalize(position_type(-old_iv[1], old_iv[0], 0.)));
+ return rotate_vector(new_iv, rotation_axis, angle);
+ }
+ else if (angle == 0.)
+ {
+ return new_iv;
+ }
+ else
+ {
+ return position_type(new_iv[0], new_iv[1], -new_iv[1]);
+ }
+ }
+
+ template<typename T>
+ bool check_pair_pos(AnalyticalPair<traits_type, T> const& domain,
+ boost::array<particle_id_pair, 2> const& new_particles)
+ {
+ length_type const new_distance(
+ (*base_type::world_).distance(new_particles[0].second.position(),
+ new_particles[1].second.position()));
+ length_type const r01(new_particles[0].second.radius() +
+ new_particles[1].second.radius());
+
+ if (new_distance <= r01)
+ {
+ log_.warn(
+ "rejected move: pair=%s, radii=%.16g, particle_distance=%.16g",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ r01, new_distance);
+ return false;
+ }
+
+ // particles within mobility radius.
+ position_type const& com(shape(domain.shell().second).position());
+ length_type const radius(shape(domain.shell().second).radius());
+ length_type const d[2] = {
+ (*base_type::world_).distance(com, new_particles[0].second.position()) + new_particles[0].second.radius(),
+ (*base_type::world_).distance(com, new_particles[1].second.position()) + new_particles[1].second.radius()
+ };
+ if (d[0] > radius || d[1] > radius)
+ {
+ log_.warn(
+ "rejected move: new particle(s) out of protective sphere: pair=%s, radii=%.16g, d0=%.16g, d1=%.16g",
+ boost::lexical_cast<std::string>(domain).c_str(),
+ d[0], d[1]);
+ return false;
+ }
+ return true;
+ }
+
+ template<typename T>
+ static PairGreensFunction* choose_pair_greens_function(
+ AnalyticalPair<traits_type, T> const& domain, time_type t)
+ {
+ length_type const r0(domain.r0());
+ length_type const distance_from_sigma(r0 - domain.sigma());
+ length_type const distance_from_shell(domain.a_r() - r0);
+ length_type const threshold_distance(
+ traits_type::CUTOFF_FACTOR * std::sqrt(6. * domain.D_tot() * t));
+
+ BOOST_ASSERT(::size(domain.reactions()) == 1);
+ if (distance_from_sigma < threshold_distance)
+ {
+ if (distance_from_shell < threshold_distance)
+ {
+ // near both a and sigma;
+ // use GreensFunction3DRadAbs
+ LOG_DEBUG(("GF: normal"));
+ return new GreensFunction3DRadAbs(
+ domain.D_tot(), domain.reactions()[0].k(),
+ r0, domain.sigma(), domain.a_r());
+ }
+ else
+ {
+ // near sigma; use GreensFunction3DRadInf
+ LOG_DEBUG(("GF: only sigma"));
+ return new GreensFunction3DRadInf(
+ domain.D_tot(), domain.reactions()[0].k(),
+ r0, domain.sigma());
+ }
+ }
+ else
+ {
+ if (distance_from_shell < threshold_distance)
+ {
+ // near a;
+ LOG_DEBUG(("GF: only a"));
+ return new GreensFunction3DAbs(
+ domain.D_tot(), r0, domain.a_r());
+ }
+ else
+ {
+ // distant from both a and sigma;
+ LOG_DEBUG(("GF: free"));
+ return new GreensFunction3D(domain.D_tot(), r0);
+ }
+ }
+ }
+
+ static length_type calculate_single_shell_size(
+ single_type const& single,
+ single_type const& closest,
+ length_type distance,
+ length_type shell_distance)
+ {
+ length_type const min_radius0(single.particle().second.radius());
+ D_type const D0(single.particle().second.D());
+ if (D0 == 0)
+ return min_radius0;
+ length_type const min_radius1(closest.particle().second.radius());
+ D_type const D1(closest.particle().second.D());
+ length_type const min_radius01(min_radius0 + min_radius1);
+ length_type const sqrtD0(std::sqrt(D0));
+
+ return std::max(std::min(sqrtD0 / (sqrtD0 + std::sqrt(D1))
+ * (distance - min_radius01) + min_radius0,
+ shell_distance / traits_type::SAFETY),
+ min_radius0);
+ }
+
+protected:
+ double const bd_dt_factor_;
+ int const num_retries_;
+ length_type const user_max_shell_size_;
+
+ domain_map domains_;
+ boost::scoped_ptr<spherical_shell_matrix_type> ssmat_;
+ boost::scoped_ptr<cylindrical_shell_matrix_type> csmat_;
+ shell_matrix_map_type smatm_;
+ shell_id_generator shidgen_;
+ domain_id_generator didgen_;
+ event_scheduler_type scheduler_;
+ boost::array<int, NUM_SINGLE_EVENT_KINDS> single_step_count_;
+ boost::array<int, NUM_PAIR_EVENT_KINDS> pair_step_count_;
+ boost::array<int, multi_type::NUM_MULTI_EVENT_KINDS> multi_step_count_;
+ boost::array<int, NUM_DOMAIN_KINDS> domain_count_per_type_;
+ length_type single_shell_factor_;
+ length_type multi_shell_factor_;
+ unsigned int rejected_moves_;
+ unsigned int zero_step_count_;
+ bool dirty_;
+ static Logger& log_;
+};
+#undef CHECK
+
+template<typename Ttraits>
+inline char const* retrieve_domain_type_name(
+ typename EGFRDSimulator<Ttraits>::spherical_single_type const&)
+{
+ return "SphericalSingle";
+}
+
+template<typename Ttraits>
+inline char const* retrieve_domain_type_name(
+ typename EGFRDSimulator<Ttraits>::cylindrical_single_type const&)
+{
+ return "CylindricalSingle";
+}
+
+template<typename Ttraits>
+inline char const* retrieve_domain_type_name(
+ typename EGFRDSimulator<Ttraits>::spherical_pair_type const&)
+{
+ return "SphericalPair";
+}
+
+template<typename Ttraits>
+inline char const* retrieve_domain_type_name(
+ typename EGFRDSimulator<Ttraits>::cylindrical_pair_type const&)
+{
+ return "CylindricalPair";
+}
+
+
+
+template<typename Ttraits_>
+Logger& EGFRDSimulator<Ttraits_>::log_(Logger::get_logger("ecell.EGFRDSimulator"));
+
+#endif /* EGFRDSIMULATOR_HPP */
diff --git a/ecell4/egfrd/FaceTriangle.hpp b/ecell4/egfrd/FaceTriangle.hpp
new file mode 100644
index 0000000..bf4071b
--- /dev/null
+++ b/ecell4/egfrd/FaceTriangle.hpp
@@ -0,0 +1,149 @@
+#ifndef GFRD_POLYGON_FACE_TRIANGLE
+#define GFRD_POLYGON_FACE_TRIANGLE
+#include "geometry.hpp"
+#include "TriangleOperation.hpp"
+#include <boost/array.hpp>
+
+template<typename coordT>
+struct FaceTriangle
+{
+ public:
+ typedef coordT position_type;
+ typedef position_type vector_type;
+ typedef typename element_type_of<coordT>::type length_type;
+ typedef std::size_t size_type;
+ typedef size_type index_type;
+ typedef boost::array<length_type, 3> length_container_type;
+ typedef boost::array<position_type, 3> position_container_type;
+
+ public:
+ FaceTriangle(){}
+ explicit FaceTriangle(const position_container_type& vertices)
+ : normal_(cross_product(vertices[1] - vertices[0],
+ vertices[2] - vertices[0]) /
+ length(cross_product(vertices[1] - vertices[0], vertices[2] - vertices[0]))),
+ para_b_(vertices[2] - vertices[0]), vertices_(vertices)
+ {
+ edges_[0] = vertices[1] - vertices[0];
+ edges_[1] = vertices[2] - vertices[1];
+ edges_[2] = vertices[0] - vertices[2];
+ lengths_[0] = length(edges_[0]);
+ lengths_[1] = length(edges_[1]);
+ lengths_[2] = length(edges_[2]);
+ angles_[0] = angle(edges_[0], edges_[2] * -1.0);
+ angles_[1] = angle(edges_[1], edges_[0] * -1.0);
+ angles_[2] = angle(edges_[2], edges_[1] * -1.0);
+ }
+
+ FaceTriangle(const position_type& a, const position_type& b,
+ const position_type& c)
+ : normal_(cross_product(b - a, c - a) / length(cross_product(b - a, c - a))),
+ para_b_(c - a)
+ {
+ vertices_[0] = a;
+ vertices_[1] = b;
+ vertices_[2] = c;
+ edges_[0] = vertices_[1] - vertices_[0];
+ edges_[1] = vertices_[2] - vertices_[1];
+ edges_[2] = vertices_[0] - vertices_[2];
+ lengths_[0] = length(edges_[0]);
+ lengths_[1] = length(edges_[1]);
+ lengths_[2] = length(edges_[2]);
+ angles_[0] = angle(edges_[0], edges_[2] * -1.0);
+ angles_[1] = angle(edges_[1], edges_[0] * -1.0);
+ angles_[2] = angle(edges_[2], edges_[1] * -1.0);
+ }
+
+ vector_type const& normal() const {return normal_;}
+ vector_type const& represent() const {return edges_[0];}
+ position_type const& vertex_at (const index_type i) const {return vertices_.at(i);}
+ vector_type const& edge_at (const index_type i) const {return edges_.at(i);}
+ length_type const& length_of_edge_at(const index_type i) const {return lengths_.at(i);}
+ length_type const& angle_at (const index_type i) const {return angles_.at(i);}
+
+ vector_type const& para_a() const {return edges_[0];}
+ vector_type const& para_b() const {return para_b_;}
+ position_type const& origin() const {return vertices_[0];}
+
+ position_container_type const& vertices() const {return vertices_;}
+ position_container_type const& edges() const {return edges_;}
+ length_container_type const& lengths_of_edges() const {return lengths_;}
+
+ private:
+
+ vector_type normal_;
+ vector_type para_b_;
+ length_container_type lengths_;
+ length_container_type angles_;
+ position_container_type vertices_;
+ position_container_type edges_;
+};
+
+// for triangle operation
+
+template<typename coordT>
+inline coordT centroid(const FaceTriangle<coordT>& face)
+{
+ return centroid(face.vertices());
+}
+
+template<typename coordT>
+inline coordT incenter(const FaceTriangle<coordT>& face)
+{
+ return incenter(face.vertices(), face.lengths_of_edges());
+}
+
+template<typename coordT>
+inline std::size_t match_edge(const coordT& vec, const FaceTriangle<coordT>& face)
+{
+ return match_edge(vec, face.edges());
+}
+
+template<typename coordT>
+std::pair<typename element_type_of<coordT>::type, // distance
+ typename element_type_of<coordT>::type> // r of circle in triangle
+distance(const coordT& pos, const FaceTriangle<coordT>& face)
+{
+ const coordT line = pos - face.vertex_at(0);
+ if(dot_product(line, face.normal()) > 0)
+ {
+ return distance(pos, face.vertices());
+ }
+ else
+ {
+ boost::array<coordT, 3> rev;
+ rev[0] = face.vertex_at(2);
+ rev[1] = face.vertex_at(1);
+ rev[2] = face.vertex_at(0);
+ return distance(pos, rev);
+ }
+}
+
+template<typename coordT>
+std::pair<bool, coordT>
+test_intersect_segment_triangle(const coordT& begin, const coordT& end,
+ const FaceTriangle<coordT>& face)
+{
+ const coordT line = end - begin;
+ if(dot_product(line, face.normal()) < 0.0)
+ {
+ return test_intersect_segment_triangle(begin, end, face.vertices());
+ }
+ else
+ {
+ boost::array<coordT, 3> rev;
+ rev[0] = face.vertex_at(2);
+ rev[1] = face.vertex_at(1);
+ rev[2] = face.vertex_at(0);
+ return test_intersect_segment_triangle(begin, end, rev);
+ }
+}
+
+template<typename coordT>
+coordT reflect_plane(const coordT& begin, const coordT& end,
+ const FaceTriangle<coordT>& face)
+{
+ return reflect_plane(begin, end, face.normal(), face.vertex_at(0));
+}
+
+#endif /* GFRD_POLYGON_FACE_TRIANGLE */
diff --git a/ecell4/egfrd/GreensFunction.hpp b/ecell4/egfrd/GreensFunction.hpp
new file mode 100644
index 0000000..fd38d57
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction.hpp
@@ -0,0 +1,30 @@
+#if !defined( __GREENSFUNCTION_HPP )
+#define __GREENSFUNCTION_HPP
+
+#include "Defs.hpp"
+
+class GreensFunction
+{
+public:
+ enum EventKind
+ {
+ IV_ESCAPE,
+ IV_REACTION
+ };
+
+public:
+ GreensFunction( const Real D )
+ : D( D ) {}
+
+ ~GreensFunction() {}
+
+ Real getD() const
+ {
+ return this->D;
+ }
+
+protected:
+ const Real D;
+};
+
+#endif // __GREENSFUNCTION_HPP
diff --git a/ecell4/egfrd/GreensFunction1DAbsAbs.cpp b/ecell4/egfrd/GreensFunction1DAbsAbs.cpp
new file mode 100644
index 0000000..1b03c38
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction1DAbsAbs.cpp
@@ -0,0 +1,708 @@
+#include <sstream>
+#include <iostream>
+#include <cstdlib>
+#include <exception>
+#include <vector>
+
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_sf_trig.h>
+#include <gsl/gsl_sum.h>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_interp.h>
+#include <gsl/gsl_sf_expint.h>
+#include <gsl/gsl_sf_elljac.h>
+#include <gsl/gsl_roots.h>
+
+#include <math.h>
+
+#include "compat.h"
+#include "findRoot.hpp"
+#include "GreensFunction1DAbsAbs.hpp"
+#include "Defs.hpp"
+
+const Real GreensFunction1DAbsAbs::L_TYPICAL = 1E-8;
+const Real GreensFunction1DAbsAbs::T_TYPICAL = 1E-6;
+const Real GreensFunction1DAbsAbs::EPSILON = 1E-12;
+const Real GreensFunction1DAbsAbs::PDENS_TYPICAL = 1;
+
+// Calculates the probability of finding the particle inside the domain at
+// time t
+Real
+GreensFunction1DAbsAbs::p_survival (Real t) const
+{
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+
+ const Real a(this->geta());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta() - this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+
+ if ( fabs(r0-sigma) < L*EPSILON || fabs(a-r0) < L*EPSILON || L < 0.0 )
+ {
+ // The survival probability of a zero domain is zero
+ return 0.0;
+ }
+
+ // Set values that are constant in this calculation
+ const Real expo(-D*t/(L*L)); // part of the exponent -D n^2 PI^2 t / L^2
+ const Real r0s(r0 - sigma);
+ const Real r0s_L(r0s/L);
+
+ // some abbreviations for terms appearing in the sums with drift<>0
+ const Real sigmav2D(sigma*v/2.0/D);
+ const Real av2D(a*v/2.0/D);
+ const Real Lv2D(L*v/2.0/D);
+ const Real vexpo(-v*v*t/4.0/D - v*r0/2.0/D); // exponent of the drift-prefactor
+
+
+ // Initialize summation
+ Real sum = 0, term = 0, prev_term = 0;
+ Real nPI;
+
+
+ // Sum
+ Real n=1;
+ // different calculations depending on whether v=0 or not
+ if(v==0.0) // case without drift (v==0); in this case the summation is simpler, so do the complicated caluclation only if necessary
+ {
+ do
+ {
+ if (n >= MAX_TERMS )
+ {
+ std::cerr << "Too many terms for p_survival. N: " << n << std::endl;
+ break;
+ }
+
+ prev_term = term;
+ nPI = (double)n*M_PI;
+ term = exp(nPI*nPI*expo) * sin(nPI*r0s_L) * (1.0 - cos(nPI)) / nPI;
+ sum += term;
+ n++;
+ }
+ // Is 1 a good measure or will this fail at some point?
+ while ( fabs(term/sum) > EPSILON*1.0 ||
+ fabs(prev_term/sum) > EPSILON*1.0 ||
+ n < MIN_TERMS );
+
+ sum = 2.0*sum; // This is a prefactor of every term, so do only one multiplication here
+ }
+ else // case with drift (v<>0)
+ {
+ do
+ {
+ if (n >= MAX_TERMS )
+ {
+ std::cerr << "Too many terms for p_survival. N: " << n << std::endl;
+ break;
+ }
+
+ nPI = (double)n*M_PI;
+ prev_term = term;
+ term = exp(nPI*nPI*expo) * (exp(sigmav2D) - cos(nPI)*exp(av2D)) * nPI/(Lv2D*Lv2D+nPI*nPI) * sin(nPI*r0s_L);
+ sum += term;
+ n++;
+ }
+ // TODO: Is 1 a good measure or will this fail at some point?
+ while ( fabs(term/sum) > EPSILON*1.0 ||
+ fabs(prev_term/sum) > EPSILON*1.0 ||
+ n < MIN_TERMS );
+
+ sum = 2.0*exp(vexpo) * sum; // prefactor containing the drift
+
+ }
+
+ return sum;
+}
+
+// Calculates the probability density of finding the particle at location r at
+// time t.
+Real
+GreensFunction1DAbsAbs::prob_r (Real r, Real t) const
+{
+ THROW_UNLESS( std::invalid_argument, 0.0 <= (r-sigma) && r <= a );
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+
+ const Real a(this->geta());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta() - this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+
+ // if there was no time change or no diffusivity => no movement
+ if (t == 0 || D == 0)
+ {
+ // the probability density function is a delta function
+ if (r == r0)
+ {
+ return INFINITY;
+ }
+ else
+ {
+ return 0.0;
+ }
+ }
+ else if ( fabs(r-sigma) < L*EPSILON || fabs(a-r) < L*EPSILON || L < 0.0 )
+ {
+ return 0.0;
+ }
+
+ // Set values that are constant in this calculation
+ const Real expo(-D*t/(L*L));
+ const Real rs_L((r-sigma)/L);
+ const Real r0s_L((r0-sigma)/L);
+ const Real vexpo(-v*v*t/4.0/D + v*(r-r0)/2.0/D); // exponent of the drift-prefactor
+
+ // Initialize summation
+ Real nPI;
+ Real sum = 0, term = 0, prev_term = 0;
+
+ // Sum
+ int n=1;
+ do
+ {
+ if (n >= MAX_TERMS )
+ {
+ std::cerr << "Too many terms for prob_r. N: " << n << std::endl;
+ break;
+ }
+
+ prev_term = term;
+
+ nPI = n*M_PI;
+ term = exp(nPI*nPI*expo) * sin(nPI*r0s_L) * sin(nPI*rs_L);
+ sum += term;
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON*PDENS_TYPICAL ||
+ fabs(prev_term/sum) > EPSILON*PDENS_TYPICAL ||
+ n <= MIN_TERMS);
+
+ return 2.0/L * exp(vexpo) * sum;
+}
+
+// Calculates the probability density of finding the particle at location r at
+// timepoint t, given that the particle is still in the domain.
+Real
+GreensFunction1DAbsAbs::calcpcum (Real r, Real t) const
+{
+ return prob_r(r, t) / p_survival(t);
+}
+
+// Calculates the amount of flux leaving the left boundary at time t
+Real
+GreensFunction1DAbsAbs::leaves(Real t) const
+{
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+
+ const Real a(this->geta());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta() - this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+
+ if ( fabs(r0-sigma) < L*EPSILON || fabs(a-r0) < L*EPSILON || L < 0.0 )
+ {
+ // The flux of a zero domain is INFINITY. Also if the particle
+ // started on the left boundary (leaking out immediately).
+ return INFINITY;
+ }
+ else if ( t < EPSILON*this->t_scale )
+ {
+ // if t=0.0 the flux must be zero
+ return 0.0;
+ }
+
+
+ Real sum = 0, term = 0, prev_term = 0;
+ Real nPI;
+ const Real D_L_sq(D/(L*L));
+ const Real expo(-D_L_sq*t);
+ const Real r0s_L((r0-sigma)/L);
+ const Real vexpo(-v*v*t/4.0/D - v*(r0-sigma)/2.0/D);
+
+ Real n=1;
+ do
+ {
+ if (n >= MAX_TERMS )
+ {
+ std::cerr << "Too many terms for p_survival. N: " << n << std::endl;
+ break;
+ }
+
+ nPI = n*M_PI;
+ prev_term = term;
+ term = nPI * exp(nPI*nPI*expo) * sin(nPI*r0s_L);
+ sum += term;
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON*PDENS_TYPICAL ||
+ fabs(prev_term/sum) > EPSILON*PDENS_TYPICAL ||
+ n < MIN_TERMS );
+
+ return 2.0*D_L_sq * exp(vexpo) * sum;
+}
+
+// Calculates the amount of flux leaving the right boundary at time t
+Real
+GreensFunction1DAbsAbs::leavea(Real t) const
+{
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+
+ const Real a(this->geta());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta() - this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+
+ if ( fabs(r0-sigma) < L*EPSILON || fabs(a-r0) < L*EPSILON || L < 0.0 )
+ {
+ // The flux of a zero domain is INFINITY. Also if the particle
+ // started on the right boundary (leaking out immediately).
+ return INFINITY;
+ }
+ else if ( t < EPSILON*this->t_scale )
+ {
+ // if t=0.0 the flux must be zero
+ return 0.0;
+ }
+
+
+ Real sum = 0, term = 0, prev_term = 0;
+ Real nPI;
+ const Real D_L_sq(D/(L*L));
+ const Real expo(-D_L_sq*t); // exponent -D n^2 PI^2 t / l^2
+ const Real r0s_L((r0-sigma)/L);
+ const Real vexpo(-v*v*t/4.0/D + v*(a-r0)/2.0/D);
+
+ Real n=1;
+ do
+ {
+ if (n >= MAX_TERMS )
+ {
+ std::cerr << "Too many terms for leaves. N: " << n << std::endl;
+ break;
+ }
+
+ nPI = n*M_PI;
+ prev_term = term;
+ term = nPI * exp(nPI*nPI*expo) * cos(nPI) * sin(nPI*r0s_L);
+ sum += term;
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON*PDENS_TYPICAL ||
+ fabs(prev_term/sum) > EPSILON*PDENS_TYPICAL ||
+ n < MIN_TERMS );
+
+ return -2.0*D_L_sq * exp(vexpo) * sum;
+}
+
+// This draws an eventtype of time t based on the flux through the left (z=sigma)
+// and right (z=a) boundary. Although not completely accurate, it returns an
+// IV_ESCAPE for an escape through the right boundary and a IV_REACTION for an
+// escape through the left boundary.
+GreensFunction1DAbsAbs::EventKind
+GreensFunction1DAbsAbs::drawEventType( Real rnd, Real t ) const
+{
+ THROW_UNLESS( std::invalid_argument, rnd < 1.0 && rnd >= 0.0 );
+ THROW_UNLESS( std::invalid_argument, t > 0.0 );
+ // if t=0 nothing has happened => no event
+
+ const Real a(this->geta());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta() - this->getsigma());
+ const Real r0(this->getr0());
+
+ // For particles at the boundaries
+ if ( fabs(a-r0) < EPSILON*L )
+ {
+ // if the particle started on the right boundary
+ return IV_ESCAPE;
+ }
+ else if ( fabs(r0-sigma) < EPSILON*L )
+ {
+ // if the particle started on the left boundary
+ return IV_REACTION;
+ }
+
+ const Real leaves_s (this->leaves(t));
+ const Real leaves_a (this->leavea(t));
+ const Real flux_total (leaves_s + leaves_a);
+ const Real fluxratio (leaves_s/flux_total);
+
+ if (rnd > fluxratio )
+ {
+ return IV_ESCAPE;
+ }
+ else
+ {
+ return IV_REACTION;
+ }
+}
+
+// This is a help function that casts the drawT_params parameter structure into
+// the right form and calculates the survival probability from it (and returns it).
+// The routine drawTime uses this one to sample the next-event time from the
+// survival probability using a rootfinder from GSL.
+double
+GreensFunction1DAbsAbs::drawT_f (double t, void *p)
+{
+ // casts p to type 'struct drawT_params *'
+ struct drawT_params *params = (struct drawT_params *)p;
+
+ Real sum = 0, term = 0, prev_term = 0;
+ Real Xn, exponent, prefactor;
+ // the maximum number of terms in the params table
+ int terms = params->terms;
+ // the timescale used
+ Real tscale = params->tscale;
+
+ int n=0;
+ do
+ {
+ if ( n >= terms )
+ {
+ std::cerr << "Too many terms needed for DrawTime. N: "
+ << n << std::endl;
+ break;
+ }
+ prev_term = term;
+
+ Xn = params->Xn[n];
+ exponent = params->exponent[n];
+ term = Xn * exp(exponent * t);
+ sum += term;
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON*tscale ||
+ fabs(prev_term/sum) > EPSILON*tscale ||
+ n <= MIN_TERMS );
+
+ prefactor = params->prefactor;
+
+ // find intersection with the random number
+ return 1.0 - prefactor*sum - params->rnd;
+}
+
+// Draws the first passage time from the propensity function.
+// Uses the help routine drawT_f and structure drawT_params for some technical
+// reasons related to the way to input a function and parameters required by
+// the GSL library.
+Real
+GreensFunction1DAbsAbs::drawTime (Real rnd) const
+{
+ THROW_UNLESS( std::invalid_argument, 0.0 <= rnd && rnd < 1.0 );
+
+ const Real a(this->geta());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta() - this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+
+ if (D == 0.0 )
+ {
+ return INFINITY;
+ }
+ else if ( L < 0.0 || fabs(a-r0) < EPSILON*L || fabs(r0-sigma) > (1.0 - EPSILON)*L )
+ {
+ // if the domain had zero size
+ return 0.0;
+ }
+
+ const Real expo(-D/(L*L));
+ const Real r0s_L((r0-sigma)/L);
+ // some abbreviations for terms appearing in the sums with drift<>0
+ const Real sigmav2D(sigma*v/2.0/D);
+ const Real av2D(a*v/2.0/D);
+ const Real Lv2D(L*v/2.0/D);
+ // exponent of the prefactor present in case of v<>0; has to be split because it has a t-dep. and t-indep. part
+ const Real vexpo_t(-v*v/4.0/D);
+ const Real vexpo_pref(-v*r0/2.0/D);
+
+ // the structure to store the numbers to calculate the numbers for 1-S
+ struct drawT_params parameters;
+ Real Xn, exponent, prefactor;
+
+ Real nPI;
+
+ // Construct the coefficients and the terms in the exponent and put them
+ // into the params structure
+ int n = 0;
+ // a simpler sum has to be computed for the case w/o drift, so distinguish here
+ if(v==0)
+ {
+ do
+ {
+ nPI = ((Real)(n+1))*M_PI; // why n+1 : this loop starts at n=0 (1st index of the arrays), while the sum starts at n=1 !
+ Xn = sin(nPI*r0s_L) * (1.0 - cos(nPI)) / nPI;
+ exponent = nPI*nPI*expo;
+
+ // store the coefficients in the structure
+ parameters.Xn[n] = Xn;
+ // also store the values for the exponent
+ parameters.exponent[n]=exponent;
+ n++;
+ }
+ // TODO: Modify this later to include a cutoff when changes are small
+ while (n<MAX_TERMS);
+ }
+ else // case with drift<>0
+ {
+ do
+ {
+ nPI = ((Real)(n+1))*M_PI; // why n+1 : this loop starts at n=0 (1st index of the arrays), while the sum starts at n=1 !
+ Xn = (exp(sigmav2D) - cos(nPI)*exp(av2D)) * nPI/(Lv2D*Lv2D+nPI*nPI) * sin(nPI*r0s_L);
+ exponent = nPI*nPI*expo + vexpo_t;
+
+ // store the coefficients in the structure
+ parameters.Xn[n] = Xn;
+ // also store the values for the exponent
+ parameters.exponent[n]=exponent;
+ n++;
+ }
+ // TODO: Modify this later to include a cutoff when changes are small
+ while (n<MAX_TERMS);
+ }
+
+ // the prefactor of the sum is also different in case of drift<>0 :
+ if(v==0) prefactor = 2.0*exp(vexpo_pref);
+ else prefactor = 2.0;
+ parameters.prefactor = prefactor;
+
+ parameters.rnd = rnd;
+ parameters.terms = MAX_TERMS;
+ parameters.tscale = this->t_scale;
+
+ gsl_function F;
+ F.function = &drawT_f;
+ F.params = ¶meters;
+
+ // Find a good interval to determine the first passage time in
+ const Real dist( std::min(r0-sigma, a-r0) );
+
+ // construct a guess: MSD = sqrt (2*d*D*t)
+ Real t_guess( dist * dist / ( 2.0 * D ) );
+ // A different guess has to be made in case of nonzero drift to account for the displacement due to it
+ // When drifting towards the closest boundary...
+ if( ( r0-sigma >= L/2.0 && v > 0.0 ) || ( r0-sigma <= L/2.0 && v < 0.0 ) ) t_guess = sqrt(D*D/(v*v*v*v)+dist*dist/(v*v)) - D/(v*v);
+ // When drifting away from the closest boundary...
+ if( ( r0-sigma < L/2.0 && v > 0.0 ) || ( r0-sigma > L/2.0 && v < 0.0 ) ) t_guess = D/(v*v) - sqrt(D*D/(v*v*v*v)-dist*dist/(v*v));
+
+
+ Real value( GSL_FN_EVAL( &F, t_guess ) );
+ Real low( t_guess );
+ Real high( t_guess );
+
+ if( value < 0.0 )
+ {
+ // scale the interval around the guess such that the function
+ // straddles if the guess was too low
+ do
+ {
+ // keep increasing the upper boundary until the
+ // function straddles
+ high *= 10.0;
+ value = GSL_FN_EVAL( &F, high );
+
+ if( fabs( high ) >= t_guess * 1e6 )
+ {
+ std::cerr << "Couldn't adjust high. F(" << high << ") = "
+ << value << std::endl;
+ throw std::exception();
+ }
+ }
+ while ( value <= 0.0 );
+ }
+ else
+ {
+ // if the guess was too high initialize with 2 so the test
+ // below survives the first iteration
+ Real value_prev( 2.0 );
+ do
+ {
+ if( fabs( low ) <= t_guess * 1.0e-6 ||
+ fabs(value-value_prev) < EPSILON*this->t_scale )
+ {
+ std::cerr << "Couldn't adjust low. F(" << low << ") = "
+ << value << " t_guess: " << t_guess << " diff: "
+ << (value - value_prev) << " value: " << value
+ << " value_prev: " << value_prev << " t_scale: "
+ << this->t_scale << std::endl;
+ return low;
+ }
+
+ value_prev = value;
+ // keep decreasing the lower boundary until the
+ // function straddles
+ low *= 0.1;
+ // get the accompanying value
+ value = GSL_FN_EVAL( &F, low );
+
+ }
+ while ( value >= 0.0 );
+ }
+
+ // find the intersection on the y-axis between the random number and
+ // the function
+ // define a new solver type brent
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+ // make a new solver instance
+ // TODO: incl typecast?
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ const Real t( findRoot( F, solver, low, high, EPSILON*t_scale, EPSILON,
+ "GreensFunction1DAbsAbs::drawTime" ) );
+
+ // return the drawn time
+ return t;
+}
+
+
+// This is a help function that casts the drawR_params parameter structure into
+// the right form and calculates the survival probability from it (and returns it).
+// The routine drawR uses this function to sample the exit point, making use of the
+// GSL root finder to draw the random position.
+double
+GreensFunction1DAbsAbs::drawR_f (double r, void *p)
+{
+ struct drawR_params *params = (struct drawR_params *)p;
+ double sum = 0, term = 0, prev_term = 0;
+ double S_Cn_An, n_L;
+ int terms = params->terms;
+ double sigma = params->H[0];
+ double v2D = params->H[1]; // =v/(2D)
+
+ int n=0;
+ do
+ {
+ if (n >= terms )
+ {
+ std::cerr << "Too many terms for DrawR. N: " << n << std::endl;
+ break;
+ }
+ prev_term = term;
+
+ S_Cn_An = params->S_Cn_An[n];
+ n_L = params->n_L[n]; // this is n*pi/L
+ if(v2D==0.0) term = S_Cn_An * ( 1.0 - cos(n_L*(r-sigma)) );
+ else term = S_Cn_An * ( exp(v2D*sigma) + exp(v2D*r)*( v2D/n_L*sin(n_L*(r-sigma)) - cos(n_L*(r-sigma)) ));
+ // S_Cn_An contains all expon. prefactors, the 1/S(t) term and all parts
+ // of the terms that do not depend on r.
+ //
+ // In case of zero drift the terms become S_An_Cn * ( 1 - cos(nPi/L*(r-sigma)) )
+ // as it should be. The if-statement is only to avoid calculation costs.
+
+ sum += term;
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON ||
+ fabs(prev_term/sum) > EPSILON ||
+ n <= MIN_TERMS );
+
+ // find the intersection with the random number
+ return sum - params->rnd;
+}
+
+// Draws the position of the particle at a given time from p(r,t), assuming
+// that the particle is still in the domain
+Real
+GreensFunction1DAbsAbs::drawR (Real rnd, Real t) const
+{
+ THROW_UNLESS( std::invalid_argument, 0.0 <= rnd && rnd < 1.0 );
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+
+ const Real a(this->geta());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta() - this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+
+ // the trivial case: if there was no movement or the domain was zero
+ if ( (D==0.0 && v==0.0) || L<0.0 || t==0.0)
+ {
+ return r0;
+ }
+ else
+ {
+ // if the initial condition is at the boundary, raise an error
+ // The particle can only be at the boundary in the ABOVE cases
+ THROW_UNLESS( std::invalid_argument,
+ (r0-sigma) >= L*EPSILON && (r0-sigma) <= L*(1.0-EPSILON) );
+ }
+ // else the normal case
+ // From here on the problem is well defined
+
+
+ // structure to store the numbers to calculate numbers for 1-S(t)
+ struct drawR_params parameters;
+ Real S_Cn_An;
+ Real nPI;
+ const Real expo (-D*t/(L*L));
+ const Real r0s_L((r0-sigma)/L);
+ const Real v2D(v/2.0/D);
+ const Real Lv2D(L*v/2.0/D);
+ const Real vexpo(-v*v*t/4.0/D - v*r0/2.0/D); // exponent of the drift-prefactor, same as in survival prob.
+ const Real S = 2.0*exp(vexpo)/p_survival(t); // This is a prefactor to every term, so it also contains there
+ // exponential drift-prefactor.
+
+ // Construct the coefficients and the terms in the exponent and put them
+ // in the params structure
+ int n=0;
+ do
+ {
+ nPI = ((Real)(n+1))*M_PI; // note: summation starting with n=1, indexing with n=0, therefore we need n+1 here
+
+ if(v==0.0) S_Cn_An = S * exp(nPI*nPI*expo) * sin(nPI*r0s_L) / nPI;
+ else S_Cn_An = S * exp(nPI*nPI*expo) * sin(nPI*r0s_L) * nPI/(nPI*nPI + Lv2D*Lv2D);
+ // The rest is the z-dependent part, which has to be defined directly in drawR_f(z).
+ // Of course also the summation happens there because the terms now are z-dependent.
+ // The last term originates from the integrated prob. density including drift.
+ //
+ // In case of zero drift this expression becomes: 2.0/p_survival(t) * exp(nPI*nPI*expo) * sin(nPI*r0s_L) / nPI
+
+ // also store the values for the exponent, so they don't have to be recalculated in drawR_f
+ parameters.S_Cn_An[n]= S_Cn_An;
+ parameters.n_L[n] = nPI/L;
+ n++;
+ }
+ while (n<MAX_TERMS);
+
+ // store the random number for the probability
+ parameters.rnd = rnd ;
+ // store the number of terms used
+ parameters.terms = MAX_TERMS;
+
+ // store needed constants
+ parameters.H[0] = sigma;
+ parameters.H[1] = v2D;
+
+ // find the intersection on the y-axis between the random number and
+ // the function
+ gsl_function F;
+ F.function = &drawR_f;
+ F.params = ¶meters;
+
+ // define a new solver type brent
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+ // make a new solver instance
+ // TODO: incl typecast?
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ const Real r( findRoot( F, solver, sigma, a, L*EPSILON, EPSILON,
+ "GreensFunction1DAbsAbs::drawR" ) );
+
+ // return the drawn time
+ return r;
+}
+
+std::string GreensFunction1DAbsAbs::dump() const
+{
+ std::ostringstream ss;
+ ss << "D = " << this->getD() << ", sigma = " << this->getsigma() <<
+ ", a = " << this->geta() << std::endl;
+ return ss.str();
+}
diff --git a/ecell4/egfrd/GreensFunction1DAbsAbs.hpp b/ecell4/egfrd/GreensFunction1DAbsAbs.hpp
new file mode 100644
index 0000000..99f9961
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction1DAbsAbs.hpp
@@ -0,0 +1,213 @@
+#if !defined( __FIRSTPASSAGEGREENSFUNCTION1D_HPP )
+#define __FIRSTPASSAGEGREENSFUNCTION1D_HPP
+
+#include <sstream>
+#include <iostream>
+#include <cstdlib>
+#include <exception>
+#include <vector>
+
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_sf_trig.h>
+#include <gsl/gsl_sum.h>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_interp.h>
+#include <gsl/gsl_sf_expint.h>
+#include <gsl/gsl_sf_elljac.h>
+#include <gsl/gsl_roots.h>
+
+#include <math.h>
+
+#include "findRoot.hpp"
+#include "Defs.hpp"
+#include "OldDefs.hpp" // TODO: this must be removed at some point!
+
+#include "GreensFunction.hpp"
+#include "PairGreensFunction.hpp" // needed to declare EventType
+
+
+class GreensFunction1DAbsAbs: public GreensFunction
+{
+private:
+ // This is a typical length scale of the system, may not be true!
+ static const Real L_TYPICAL;
+ // The typical timescale of the system, may also not be true!!
+ static const Real T_TYPICAL;
+ // measure of 'sameness' when comparing floating points numbers
+ static const Real EPSILON;
+ //E3; Is 1E3 a good measure for the probability density?!
+ static const Real PDENS_TYPICAL;
+ // The maximum number of terms in the sum
+ static const int MAX_TERMS = 500;
+ // The minimum
+ static const int MIN_TERMS = 20;
+
+public:
+ enum EventKind
+ {
+ IV_ESCAPE,
+ IV_REACTION
+ };
+
+public:
+ GreensFunction1DAbsAbs(Real D, Real r0, Real sigma, Real a)
+ : GreensFunction(D), v(0.0), sigma(sigma), a(a), r0(r0), l_scale(L_TYPICAL), t_scale(T_TYPICAL)
+ {
+ ; // do nothing
+ }
+
+ // The constructor is overloaded and can be called with or without drift v
+ GreensFunction1DAbsAbs(Real D, Real v, Real r0, Real sigma, Real a) // copy constructor including drift variable v
+ : GreensFunction(D), v(v), sigma(sigma), a(a), r0(r0), l_scale(L_TYPICAL), t_scale(T_TYPICAL)
+ {
+ ; // do nothing
+ }
+
+ ~GreensFunction1DAbsAbs()
+ {
+ ; // empty
+ }
+
+ // This also sets the scale
+ void seta(Real a)
+ {
+ Real L( a - this->sigma );
+
+ THROW_UNLESS( std::invalid_argument, L >= 0.0 && (this->r0 - sigma) <= L);
+
+ // Use a typical domain size to determine if we are here
+ // defining a domain of size 0.
+ if ( L <= EPSILON * l_scale )
+ {
+ // just some random value to show that the domain is zero
+ this->a = -INT_MAX;
+ }
+ else
+ {
+ // set the typical time scale (msd = sqrt(2*d*D*t) )
+ // this is needed by drawTime_f, do not get rid of it!
+ this->t_scale = (L*L)/this->getD();
+ // set a
+ this->a = a;
+ }
+ }
+
+ Real getsigma() const
+ {
+ return this->sigma;
+ }
+
+ Real geta() const
+ {
+ return this->a;
+ }
+
+ Real getv() const
+ {
+ return this->v;
+ }
+
+ void setr0(Real r0)
+ {
+ if ( this->a - this->sigma < 0.0 )
+ {
+ // if the domain had zero size
+ THROW_UNLESS( std::invalid_argument,
+ 0.0 <= (r0-sigma) && (r0-sigma) <= EPSILON * l_scale );
+ this->r0 = 0.0;
+ }
+ else
+ {
+ // The normal case
+ THROW_UNLESS( std::invalid_argument,
+ 0.0 <= (r0-sigma) && r0 <= this->a);
+ this->r0 = r0;
+ }
+ }
+
+ Real getr0() const
+ {
+ return this->r0;
+ }
+
+ // Draws the first passage time from the propensity function
+ Real drawTime (Real rnd) const;
+
+ // Draws the position of the particle at a given time, assuming that
+ // the particle is still in the
+ // domain
+ Real drawR (Real rnd, Real t) const;
+
+ // Calculates the amount of flux leaving the left boundary at time t
+ Real leaves(Real t) const;
+
+ // Calculates the amount of flux leaving the right boundary at time t
+ Real leavea(Real t) const;
+
+ // Determines based on the flux ratios if the particle left the left
+ // or right boundary
+ EventKind drawEventType( Real rnd, Real t ) const;
+
+ // Calculates the probability of finding the particle inside the
+ // domain at time t so, the survival probability
+ Real p_survival (Real t) const;
+
+ // Calculates the probability density of finding the particle at
+ // location z at timepoint t, given that the particle is still in the
+ // domain.
+ Real calcpcum (Real r, Real t) const;
+
+ // Calculates the probability density of finding the particle at
+ // location r at time t.
+ Real prob_r (Real r, Real t) const;
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction1DAbsAbs";
+ }
+
+private:
+ struct drawT_params
+ {
+ // use 10 terms in the summation for now
+ double exponent[MAX_TERMS];
+ double Xn[MAX_TERMS];
+ double prefactor;
+ int terms;
+ Real tscale;
+ // random number
+ double rnd;
+ };
+
+ static double drawT_f (double t, void *p);
+
+ struct drawR_params
+ {
+ double S_Cn_An[MAX_TERMS];
+ double n_L[MAX_TERMS];
+ // variables H: for additional terms appearing as multiplicative factors etc.
+ double H[5];
+ int terms;
+ // random number
+ double rnd;
+ };
+
+ static double drawR_f (double z, void *p);
+
+private:
+ // The diffusion constant and drift velocity
+ Real v;
+ // These are the dimensions of our domain; L is calculated as a-sigma
+ Real sigma;
+ Real a;
+ Real r0;
+ // This is the 'length scale' of your system (1e-14 or 1e6)
+ // Although rescaling is discontinued, we use it to check whether a is well-chosen
+ Real l_scale;
+ // This is the time scale of the system, used by drawTime_f
+ Real t_scale;
+};
+
+#endif // __FIRSTPASSAGEGREENSFUNCTION1D_HPP
diff --git a/ecell4/egfrd/GreensFunction1DRadAbs.cpp b/ecell4/egfrd/GreensFunction1DRadAbs.cpp
new file mode 100644
index 0000000..e43406a
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction1DRadAbs.cpp
@@ -0,0 +1,703 @@
+#include <sstream>
+#include <iostream>
+#include <cstdlib>
+#include <exception>
+#include <vector>
+
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_sf_trig.h>
+#include <gsl/gsl_sum.h>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_interp.h>
+#include <gsl/gsl_sf_expint.h>
+#include <gsl/gsl_sf_elljac.h>
+#include <gsl/gsl_roots.h>
+
+#include <math.h>
+
+#include "compat.h"
+#include "findRoot.hpp"
+#include "GreensFunction1DRadAbs.hpp"
+#include "Defs.hpp"
+
+const Real GreensFunction1DRadAbs::L_TYPICAL = 1E-8;
+const Real GreensFunction1DRadAbs::T_TYPICAL = 1E-6;
+const Real GreensFunction1DRadAbs::EPSILON = 1E-10;
+const Real GreensFunction1DRadAbs::PDENS_TYPICAL = 1;
+
+// This is the appropriate definition of the function defining
+// the roots of our Green's functions in GSL.
+// Later needed by the rootfinder.
+//
+// It expects a reaction rate h=k/D already divided by D.
+double
+GreensFunction1DRadAbs::tan_f (double x, void *p)
+{
+ // casts the void to the struct pointer
+ struct tan_f_params *params = (struct tan_f_params *)p;
+ const Real a = (params->a);
+ const Real h = (params->h);
+ const Real h_a (h*a);
+ if ( h_a < 1 )
+ {
+ // h = k/D
+ return 1/tan(x) + (h_a)/x;
+ }
+ else
+ {
+ // h = k/D
+ return tan(x) + x/(h_a);
+ }
+}
+
+// Calculates the roots of tan(x*a)=-x/h
+Real
+GreensFunction1DRadAbs::root_n(int n) const
+{
+ const Real L( this->geta()-this->getsigma() );
+ const Real h( (this->getk()+this->getv()/2.0) / this->getD() );
+ // the drift v also comes into this constant, h=(k+v/2)/D
+ Real upper, lower;
+
+ if ( h*L < 1 )
+ {
+ // 1E-10 to make sure that he doesn't include the transition
+ lower = (n-1)*M_PI + 1E-10;
+ // (asymptotic) from infinity to -infinity
+ upper = n *M_PI - 1E-10;
+ }
+ else
+ {
+ lower = (n-1)*M_PI + M_PI_2 + 1E-10;
+ upper = n *M_PI + M_PI_2 - 1E-10;
+ }
+
+ gsl_function F;
+ struct tan_f_params params = { L, h };
+
+ F.function = &GreensFunction1DRadAbs::tan_f;
+ F.params = ¶ms;
+
+ // define a new solver type brent
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+
+ // make a new solver instance
+ // TODO: incl typecast?
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ // get the root = run the rootsolver
+ const Real root( findRoot( F, solver, lower, upper, 1.0*EPSILON, EPSILON,
+ "GreensFunction1DRadAbs::root_tan" ) );
+ gsl_root_fsolver_free( solver );
+
+ return root/L;
+ // This rescaling is important, because the function tan_f is used to solve for
+ // tan(x)+x/h/L=0, whereas we actually need tan(x*L)+x/h=0, So if x solves the
+ // subsidiary equation, x/L solves the original one.
+}
+
+// This is the non-exponential factor in the Green's function sum, not
+// including the factor containing the explicit r-dependency (The latter
+// is given by the Bn's, see below).
+//
+// r0 is here still in the interval from 0 to a (and supposed to be the
+// starting point of the particle at t0).
+//
+// The root a_n also must be the specific one for that interval, thus
+// the one rescaled by a (see comments in function a_n(n) ).
+//
+// The factor calculated here is identical for the cases w. or w/o drift,
+// only h changes.
+Real
+GreensFunction1DRadAbs::An (Real root_n) const
+{
+ const Real h((this->getk()+this->getv()/2.0)/this->getD());
+ const Real sigma(this->getsigma());
+ const Real L(this->geta()-this->getsigma());
+ const Real r0(this->getr0());
+ const Real rootn_r0_s = root_n*(r0-sigma);
+
+ return (root_n*cos(rootn_r0_s) + h*sin(rootn_r0_s)) / (h + (root_n*root_n + h*h)*L);
+}
+
+// This factor appears in the survival prob.
+Real
+GreensFunction1DRadAbs::Bn (Real root_n) const
+{
+ const Real h((this->getk()+this->getv()/2.0)/this->getD());
+ const Real k(this->getk());
+ const Real D(this->getD());
+ const Real v(this->getv());
+ const Real sigma(this->getsigma());
+ const Real a(this->geta());
+ const Real L(this->geta()-this->getsigma());
+
+ const Real rootnL(root_n*L);
+ const Real rootn2(root_n*root_n);
+ const Real h2(h*h);
+ const Real v2D(v/2.0/D);
+
+ if(v==0.0) return (h2 - (rootn2 + h2)*cos(rootnL)) / (h*root_n);
+ else return (exp(v2D*sigma)*h*k/D - exp(v2D*a)*(rootn2+h2)*cos(rootnL) ) / (h/root_n*(rootn2+v2D*v2D));
+}
+
+// This is the exponential factor in the Green's function sum, also
+// appearing in the survival prob. and prop. function.
+//
+// Also here the root is the one refering to the interval of length L.
+Real
+GreensFunction1DRadAbs::Cn (Real root_n, Real t)
+const
+{
+ const Real D(this->getD());
+
+ return std::exp(-D*root_n*root_n*t);
+}
+
+// Calculates the probability of finding the particle inside the domain
+// at time t, the survival probability.
+Real
+GreensFunction1DRadAbs::p_survival (Real t) const
+{
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+
+ const Real D(this->getD());
+ const Real v(this->getv());
+ const Real vexpo(-v*v*t/4.0/D - v*r0/2.0/D);
+
+ if (t == 0.0 || (D == 0.0 && v == 0.0) )
+ {
+ // if there was no time or no movement the particle was always
+ // in the domain
+ return 1.0;
+ }
+
+
+ Real root_n;
+ Real sum = 0, term = 0, term_prev = 0;
+ int n = 1;
+
+ do
+ {
+ root_n = this->root_n(n);
+ term_prev = term;
+ term = this->Cn(root_n, t) * this->An(root_n) * this->Bn(root_n);
+ sum += term;
+ n++;
+ }
+ while ( fabs(term/sum) > EPSILON ||
+ fabs(term_prev/sum) > EPSILON ||
+ n <= MIN_TERMS);
+
+ return 2.0*exp(vexpo)*sum;
+}
+
+
+// Calculates the probability density of finding the particle at location r
+// at time t.
+Real
+GreensFunction1DRadAbs::prob_r (Real r, Real t)
+const
+{
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+ THROW_UNLESS( std::invalid_argument, (r-sigma) >= 0.0 && r <= a && (r0 - sigma) >= 0.0 && r0<=a );
+
+ const Real sigma(this->getsigma());
+ const Real a(this->geta());
+ const Real L(this->geta()-this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+ const Real h((this->getk()+this->getv()/2.0)/this->getD());
+
+ const Real vexpo(-v*v*t/D/4.0 + v*(r-r0)/D/2.0);
+
+ // if there was no time change or zero diffusivity => no movement
+ if (t == 0 || D == 0)
+ {
+ // the probability density function is a delta function
+ if (r == r0)
+ {
+ return INFINITY;
+ }
+ else
+ {
+ return 0.0;
+ }
+ }
+
+ // if r is at the absorbing boundary
+ if ( fabs(a-r) < EPSILON*L )
+ {
+ return 0.0;
+ }
+
+ Real root_n, root_n_r_s;
+ Real sum = 0, term = 0, prev_term = 0;
+ int n=1;
+
+ do
+ {
+ if ( n >= MAX_TERMS )
+ {
+ std::cerr << "Too many terms needed for GF1DRad::prob_r. N: "
+ << n << std::endl;
+ break;
+ }
+
+ root_n = this->root_n(n);
+ root_n_r_s = root_n*(r-sigma);
+
+ prev_term = term;
+ term = Cn(root_n, t) * An(root_n) * (h*sin(root_n_r_s) + root_n*cos(root_n_r_s));
+ sum += term;
+
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON*PDENS_TYPICAL ||
+ fabs(prev_term/sum) > EPSILON*PDENS_TYPICAL ||
+ n <= MIN_TERMS );
+
+ return 2.0*exp(vexpo)*sum;
+}
+
+// Calculates the probability density of finding the particle at location z at
+// timepoint t, given that the particle is still in the domain.
+Real
+GreensFunction1DRadAbs::calcpcum (Real r, Real t) const
+{
+ return prob_r(r, t)/p_survival(t);
+}
+
+// Calculates the total probability flux leaving the domain at time t
+// This is simply the negative of the time derivative of the survival prob.
+// at time t [-dS(t')/dt' for t'=t].
+Real
+GreensFunction1DRadAbs::flux_tot (Real t) const
+{
+ Real root_n;
+ const Real D(this->getD());
+ const Real v(this->getv());
+ const Real vexpo(-v*v*t/4.0/D - v*r0/2.0/D);
+
+ const Real D2 = D*D;
+ const Real v2Dv2D = v*v/4.0/D2;
+ double sum = 0, term = 0, prev_term = 0;
+ int n=1;
+
+ do
+ {
+ if ( n >= MAX_TERMS )
+ {
+ std::cerr << "Too many terms needed for GF1DRad::flux_tot. N: "
+ << n << std::endl;
+ break;
+ }
+
+ root_n = this->root_n(n);
+ prev_term = term;
+ term = (root_n * root_n + v2Dv2D) * Cn(root_n, t) * An(root_n) * Bn(root_n);
+ n++;
+ sum += term;
+ }
+ while (fabs(term/sum) > EPSILON*PDENS_TYPICAL ||
+ fabs(prev_term/sum) > EPSILON*PDENS_TYPICAL ||
+ n <= MIN_TERMS );
+
+ return 2.0*D*exp(vexpo)*sum;
+}
+
+// Calculates the probability flux leaving the domain through the radiative
+// boundary at time t
+Real
+GreensFunction1DRadAbs::flux_rad (Real t) const
+{
+ return this->getk() * prob_r(this->getsigma(), t);
+}
+
+// Calculates the flux leaving the domain through the radiative boundary as a
+// fraction of the total flux. This is the probability that the particle left
+// the domain through the radiative boundary instead of the absorbing
+// boundary.
+Real
+GreensFunction1DRadAbs::fluxRatioRadTot (Real t) const
+{
+ return flux_rad(t)/flux_tot(t);
+}
+
+// Determine which event has occured, an escape or a reaction. Based on the
+// fluxes through the boundaries at the given time. Beware: if t is not a
+// first passage time you still get an answer!
+GreensFunction1DRadAbs::EventKind
+GreensFunction1DRadAbs::drawEventType( Real rnd, Real t )
+const
+{
+ THROW_UNLESS( std::invalid_argument, rnd < 1.0 && rnd >= 0.0 );
+ THROW_UNLESS( std::invalid_argument, t > 0.0 );
+ // if t=0 nothing has happened => no event
+
+ const Real a(this->geta());
+ const Real L(this->geta()-this->getsigma());
+ const Real r0(this->getr0());
+
+ // if the radiative boundary is impermeable (k==0) or
+ // the particle is at the absorbing boundary (at a) => IV_ESCAPE event
+ if ( k == 0 || fabs(a-r0) < EPSILON*L )
+ {
+ return IV_ESCAPE;
+ }
+
+ // Else the event is sampled from the flux ratio
+ const Real fluxratio (this->fluxRatioRadTot(t));
+
+ if (rnd > fluxratio )
+ {
+ return IV_ESCAPE;
+ }
+ else
+ {
+ return IV_REACTION;
+ }
+}
+
+// This function is needed to cast the math. form of the function
+// into the form needed by the GSL root solver.
+double
+GreensFunction1DRadAbs::drawT_f (double t, void *p)
+{
+ // casts p to type 'struct drawT_params *'
+ struct drawT_params *params = (struct drawT_params *)p;
+ Real Xn, exponent;
+ Real prefactor = params->prefactor;
+ int terms = params->terms;
+
+ Real sum = 0, term = 0, prev_term = 0;
+ int n=0;
+ do
+ {
+ if ( n >= terms )
+ {
+ std::cerr << "Too many terms needed for GF1DRad::DrawTime. N: "
+ << n << std::endl;
+ break;
+ }
+ prev_term = term;
+
+ Xn = params->Xn[n];
+ exponent = params->exponent[n];
+ term = Xn * exp(exponent * t);
+ sum += term;
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON*1.0 ||
+ fabs(prev_term/sum) > EPSILON*1.0 ||
+ n <= MIN_TERMS );
+
+ // find the intersection with the random number
+ return 1.0 - prefactor*sum - params->rnd;
+}
+
+// Draws the first passage time from the survival probability,
+// using an assistance function drawT_f that casts the math. function
+// into the form needed by the GSL root solver.
+Real
+GreensFunction1DRadAbs::drawTime (Real rnd) const
+{
+ THROW_UNLESS( std::invalid_argument, 0.0 <= rnd && rnd < 1.0 );
+
+ const Real sigma(this->getsigma());
+ const Real a(this->geta());
+ const Real L(this->geta()-this->getsigma());
+ const Real r0(this->getr0());
+ const Real k(this->getk());
+ const Real D(this->getD());
+ const Real v(this->getv());
+ const Real h((this->getk()+this->getv()/2.0)/this->getD());
+
+
+ if ( D == 0.0 || L == INFINITY )
+ {
+ return INFINITY;
+ }
+
+ if ( rnd <= EPSILON || L < 0.0 || fabs(a-r0) < EPSILON*L )
+ {
+ return 0.0;
+ }
+
+ const Real v2D(v/2.0/D);
+ const Real exp_av2D(exp(a*v2D));
+ const Real exp_sigmav2D(exp(sigma*v2D));
+ // exponent of the prefactor present in case of v<>0; has to be split because it has a t-dep. and t-indep. part
+ const Real vexpo_t(-v*v/4.0/D);
+ const Real vexpo_pref(-v*r0/2.0/D);
+
+ // the structure to store the numbers to calculate the numbers for 1-S
+ struct drawT_params parameters;
+ // some temporary variables
+ double root_n = 0;
+ double root_n2, root_n_r0_s, root_n_L, h_root_n;
+ double Xn, exponent, prefactor;
+
+
+ // produce the coefficients and the terms in the exponent and put them
+ // in the params structure. This is not very efficient at this point,
+ // coefficients should be calculated on demand->TODO
+ for (int n=0; n<MAX_TERMS; n++)
+ {
+ root_n = this->root_n(n+1); // get the n-th root of tan(root*a)=root/-h (Note: root numbering starts at n=1)
+
+ root_n2 = root_n * root_n;
+ root_n_r0_s = root_n * (r0-sigma);
+ root_n_L = root_n * L;
+ h_root_n = h / root_n;
+
+ if(v==0) Xn = (h*sin(root_n_r0_s) + root_n*cos(root_n_r0_s)) / (L*(root_n2+h*h)+h)
+ * ( h_root_n + sin(root_n_L) - h_root_n*cos(root_n_L) );
+ else Xn = (h*sin(root_n_r0_s) + root_n*cos(root_n_r0_s)) / (L*(root_n2+h*h)+h)
+ * (exp_sigmav2D*h*k/D - exp_av2D*(root_n2+h*h)*cos(root_n_L)) / (h_root_n * (root_n2 + v2D*v2D));
+
+ exponent = -D*root_n2 + vexpo_t;
+
+ // store the coefficients in the structure
+ parameters.Xn[n] = Xn;
+ // also store the values for the exponent
+ parameters.exponent[n] = exponent;
+ }
+
+ // the prefactor of the sum is also different in case of drift<>0 :
+ if(v==0) prefactor = 2.0;
+ else prefactor = 2.0*exp(vexpo_pref);
+ parameters.prefactor = prefactor;
+
+ // store the random number for the probability
+ parameters.rnd = rnd;
+ // store the number of terms used
+ parameters.terms = MAX_TERMS;
+ parameters.tscale = this->t_scale;
+
+ // Define the function for the rootfinder
+ gsl_function F;
+ F.function = &GreensFunction1DRadAbs::drawT_f;
+ F.params = ¶meters;
+
+
+ // Find a good interval to determine the first passage time in
+ // get the distance to absorbing boundary (disregard rad BC)
+ const Real dist(fabs(a-r0));
+ //const Real dist( std::min(r0, a-r0)); // for test purposes
+ // construct a guess: MSD = sqrt (2*d*D*t)
+ Real t_guess( dist * dist / ( 2.0*D ) );
+ // A different guess has to be made in case of nonzero drift to account for the displacement due to it
+ // TODO: This does not work properly in this case yet, but we don't know why...
+ // When drifting towards the closest boundary
+ //if( (r0 >= a/2.0 && v > 0.0) || (r0 <= a/2.0 && v < 0.0) ) t_guess = sqrt(D*D/(v*v*v*v)+dist*dist/(v*v)) - D/(v*v);
+ // When drifting away from the closest boundary
+ //if( ( r0 < a/2.0 && v > 0.0) || ( r0 > a/2.0 && v < 0.0) ) t_guess = D/(v*v) - sqrt(D*D/(v*v*v*v)-dist*dist/(v*v));
+
+ Real value( GSL_FN_EVAL( &F, t_guess ) );
+ Real low( t_guess );
+ Real high( t_guess );
+
+
+ // scale the interval around the guess such that the function straddles
+ if( value < 0.0 )
+ {
+ // if the guess was too low
+ do
+ {
+ // keep increasing the upper boundary until the
+ // function straddles
+ high *= 10;
+ value = GSL_FN_EVAL( &F, high );
+
+ if( fabs( high ) >= t_guess * 1e6 )
+ {
+ std::cerr << "GF1DRad: Couldn't adjust high. F("
+ << high << ") = " << value << std::endl;
+ throw std::exception();
+ }
+ }
+ while ( value <= 0.0 );
+ }
+ else
+ {
+ // if the guess was too high
+ // initialize with 2 so the test below survives the first
+ // iteration
+ Real value_prev( 2 );
+ do
+ {
+ if( fabs( low ) <= t_guess * 1e-6 ||
+ fabs(value-value_prev) < EPSILON*1.0 )
+ {
+ std::cerr << "GF1DRad: Couldn't adjust low. F(" << low << ") = "
+ << value << " t_guess: " << t_guess << " diff: "
+ << (value - value_prev) << " value: " << value
+ << " value_prev: " << value_prev << " rnd: "
+ << rnd << std::endl;
+ return low;
+ }
+ value_prev = value;
+ // keep decreasing the lower boundary until the function straddles
+ low *= 0.1;
+ // get the accompanying value
+ value = GSL_FN_EVAL( &F, low );
+ }
+ while ( value >= 0.0 );
+ }
+
+ // find the intersection on the y-axis between the random number and
+ // the function
+
+ // define a new solver type brent
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+ // make a new solver instance
+ // TODO: incl typecast?
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ const Real t( findRoot( F, solver, low, high, t_scale*EPSILON, EPSILON,
+ "GreensFunction1DRadAbs::drawTime" ) );
+
+ // return the drawn time
+ return t;
+}
+
+double
+GreensFunction1DRadAbs::drawR_f (double z, void *p)
+{
+ // casts p to type 'struct drawR_params *'
+ struct drawR_params *params = (struct drawR_params *)p;
+ Real v2D = params->H[0]; // = v2D = v/(2D)
+ Real costerm = params->H[1]; // = k/D
+ Real sinterm = params->H[2]; // = h*v2D
+ Real sigma = params->H[3]; // = sigma
+ int terms = params->terms;
+
+ Real expsigma(exp(sigma*v2D));
+ Real zs(z-sigma);
+
+ Real sum = 0, term = 0, prev_term = 0;
+ Real root_n, S_Cn_root_n;
+
+ int n = 0;
+ do
+ {
+ if ( n >= terms )
+ {
+ std::cerr << "GF1DRad: Too many terms needed for DrawR. N: "
+ << n << std::endl;
+ break;
+ }
+ prev_term = term;
+
+ S_Cn_root_n = params->S_Cn_root_n[n];
+ root_n = params->root_n[n];
+ term = S_Cn_root_n * ( expsigma*costerm - exp(v2D*z)*( costerm*cos(root_n*zs) - (root_n+sinterm/root_n)*sin(root_n*zs) ));
+
+ sum += term;
+ n++;
+ }
+ while (fabs(term/sum) > EPSILON*1.0 ||
+ fabs(prev_term/sum) > EPSILON*1.0 ||
+ n <= MIN_TERMS );
+
+ // Find the intersection with the random number
+ return sum - params->rnd;
+}
+
+Real
+GreensFunction1DRadAbs::drawR (Real rnd, Real t) const
+{
+ THROW_UNLESS( std::invalid_argument, 0.0 <= rnd && rnd < 1.0 );
+ THROW_UNLESS( std::invalid_argument, t >= 0.0 );
+
+ const Real sigma(this->getsigma());
+ const Real a(this->geta());
+ const Real L(this->geta()-this->getsigma());
+ const Real r0(this->getr0());
+ const Real D(this->getD());
+ const Real v(this->getv());
+ const Real k(this->getk());
+ const Real h((this->getk()+this->getv()/2.0)/this->getD());
+
+
+ if (t==0.0 || (D==0.0 && v==0.0) )
+ {
+ // the trivial case
+ //return r0*this->l_scale; // renormalized version, discontinued
+ return r0;
+ }
+ if ( a<0.0 )
+ {
+ // if the domain had zero size
+ return 0.0;
+ }
+
+ // the structure to store the numbers to calculate the numbers for 1-S
+ struct drawR_params parameters;
+ double root_n = 0;
+ double S_Cn_root_n;
+ double root_n2, root_n_r0_s;
+ const Real vexpo(-v*v*t/4.0/D - v*r0/2.0/D); // exponent of the drift-prefactor, same as in survival prob.
+ const Real v2D(v/2.0/D);
+ const Real v2Dv2D(v2D*v2D);
+ const Real S = 2.0*exp(vexpo)/p_survival(t); // This is a prefactor to every term, so it also contains
+ // the exponential drift-prefactor.
+
+
+ // produce the coefficients and the terms in the exponent and put them
+ // in the params structure
+ for (int n=0; n<MAX_TERMS; n++)
+ {
+ root_n = this->root_n(n+1); // get the n-th root of tan(alfa*a)=alfa/-k
+ root_n2 = root_n * root_n;
+ root_n_r0_s = root_n * (r0-sigma);
+ S_Cn_root_n = S * exp(-D*root_n2*t)
+ * (root_n*cos(root_n_r0_s) + h*sin(root_n_r0_s)) / (L*(root_n2 + h*h) + h)
+ * root_n / (root_n2 + v2Dv2D);
+
+ // store the coefficients in the structure
+ parameters.root_n[n] = root_n;
+ // also store the values for the exponent
+ parameters.S_Cn_root_n[n] = S_Cn_root_n;
+ }
+
+ // store the random number for the probability
+ parameters.rnd = rnd;
+ // store the number of terms used
+ parameters.terms = MAX_TERMS;
+
+ // also store constant prefactors that appear in the calculation of the
+ // r-dependent terms
+ parameters.H[0] = v2D; // appears together with z in one of the prefactors
+ parameters.H[1] = k/D; // further constant terms of the cosine prefactor
+ parameters.H[2] = h*v2D; // further constant terms of the sine prefactor
+ parameters.H[3] = sigma;
+
+
+ // find the intersection on the y-axis between the random number and
+ // the function
+ gsl_function F;
+ F.function = &GreensFunction1DRadAbs::drawR_f;
+ F.params = ¶meters;
+
+ // define a new solver type brent
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+ // make a new solver instance
+ // TODO: incl typecast?
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ Real r( findRoot( F, solver, sigma, a, EPSILON*L, EPSILON,
+ "GreensFunction1DRadAbs::drawR" ) );
+
+ // return the drawn position
+ return r;
+}
+
+std::string GreensFunction1DRadAbs::dump() const
+{
+ std::ostringstream ss;
+ ss << "D = " << this->getD() << ", sigma = " << this->getsigma() <<
+ ", a = " << this->geta() <<
+ ", k = " << this->getk() << std::endl;
+ return ss.str();
+}
+
diff --git a/ecell4/egfrd/GreensFunction1DRadAbs.hpp b/ecell4/egfrd/GreensFunction1DRadAbs.hpp
new file mode 100644
index 0000000..2de7f6d
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction1DRadAbs.hpp
@@ -0,0 +1,242 @@
+#if !defined( __FIRSTPASSAGEGREENSFUNCTION1DRAD_HPP )
+#define __FIRSTPASSAGEGREENSFUNCTION1DRAD_HPP
+
+#include <sstream>
+#include <iostream>
+#include <cstdlib>
+#include <exception>
+#include <vector>
+
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_sf_trig.h>
+#include <gsl/gsl_sum.h>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_interp.h>
+#include <gsl/gsl_sf_expint.h>
+#include <gsl/gsl_sf_elljac.h>
+#include <gsl/gsl_roots.h>
+
+#include <math.h>
+
+#include "findRoot.hpp"
+#include "Defs.hpp"
+#include "OldDefs.hpp" // TODO: this must be removed at some point!
+#include "GreensFunction.hpp"
+
+class GreensFunction1DRadAbs: public GreensFunction
+{
+private:
+ // This is a typical length scale of the system, may not be true!
+ static const Real L_TYPICAL;
+ // The typical timescale of the system, may also not be true!!
+ static const Real T_TYPICAL;
+ // measure of 'sameness' when comparing floating points numbers
+ static const Real EPSILON;
+ // Is 1E3 a good measure for the probability density?!
+ static const Real PDENS_TYPICAL;
+ // The maximum number of terms used in calculating the sum
+ static const int MAX_TERMS = 500;
+ // The minimum number of terms
+ static const int MIN_TERMS = 20;
+
+public:
+ GreensFunction1DRadAbs(Real D, Real k, Real r0, Real sigma, Real a)
+ : GreensFunction(D), v(0.0), k(k), r0(r0), sigma(sigma), a(a), l_scale(L_TYPICAL), t_scale(T_TYPICAL)
+ {
+ // do nothing
+ }
+
+ // The constructor is overloaded and can be called with or without drift v
+ // copy constructor including drift variable v
+ GreensFunction1DRadAbs(Real D, Real k, Real v, Real r0, Real sigma, Real a)
+ : GreensFunction(D), v(v), k(k), r0(r0), sigma(sigma), a(a), l_scale(L_TYPICAL), t_scale(T_TYPICAL)
+ {
+ // do nothing
+ }
+
+ ~GreensFunction1DRadAbs()
+ {
+ ; // empty
+ }
+
+ // This also sets the scale
+ void seta(Real a)
+ {
+ THROW_UNLESS( std::invalid_argument, (a-this->sigma) >= 0.0 && this->r0 <= a);
+
+ // Use a typical domain size to determine if we are here
+ // defining a domain of size 0.
+ if ( (a-this->sigma) < EPSILON*this->l_scale )
+ {
+ // just some random value to show that the domain is zero
+ this->a = -1.0;
+ }
+ else
+ {
+ // set the l_scale to the given one
+ this->l_scale = a-sigma;
+ // set the typical time scale (MSD = sqrt(2*d*D*t) )
+ this->t_scale = (l_scale*l_scale)/this->getD();
+ this->a = a;
+ }
+ }
+
+ Real geta() const
+ {
+ return this->a;
+ }
+
+ Real getsigma() const
+ {
+ return this->sigma;
+ }
+
+ void setr0(Real r0)
+ {
+ if ( this->a - this->sigma < 0.0 )
+ {
+ // if the domain had zero size
+ THROW_UNLESS( std::invalid_argument,
+ 0.0 <= (r0-sigma) && (r0-sigma) <= EPSILON * l_scale );
+ this->r0 = 0.0;
+ }
+ else
+ {
+ // The normal case
+ THROW_UNLESS( std::invalid_argument,
+ 0.0 <= (r0-sigma) && r0 <= this->a);
+ this->r0 = r0;
+ }
+ }
+
+ Real getr0() const
+ {
+ return r0;
+ }
+
+ Real getk() const
+ {
+ return this->k;
+ }
+
+ Real getv() const
+ {
+ return this->v;
+ }
+
+ // Calculates the probability density of finding the particle at
+ // location z at timepoint t, given that the particle is still in the
+ // domain.
+ Real calcpcum (Real r, Real t) const;
+
+ // Determine which event has occured, an escape or a reaction. Based
+ // on the fluxes through the boundaries at the given time. Beware: if
+ // t is not a first passage time you still get an answer!
+ EventKind drawEventType( Real rnd, Real t ) const;
+
+ // Draws the first passage time from the propensity function
+ Real drawTime (Real rnd) const;
+
+ // Draws the position of the particle at a given time, assuming that
+ // the particle is still in the domain
+ Real drawR (Real rnd, Real t) const;
+
+
+// These methods are both public and private, they are used by public methods
+// but can also be called from the 'outside'. This is mainly because of
+// debugging purposes.
+
+
+ // Calculates the probability of finding the particle inside the
+ // domain at time t -> the survival probability
+ Real p_survival (Real t) const;
+
+ // Calculates the total probability flux leaving the domain at time t
+ Real flux_tot (Real t) const;
+
+ // Calculates the probability flux leaving the domain through the
+ // radiative boundary at time t
+ Real flux_rad (Real t) const;
+
+ // Calculates the flux leaving the domain through the radiative
+ // boundary as a fraction of the total flux. This is the probability
+ // that the particle left the domain through the radiative
+ // boundary instead of the absorbing boundary.
+ Real fluxRatioRadTot (Real t) const;
+
+ // Calculates the probability density of finding the particle at
+ // location r at time t.
+ Real prob_r (Real r, Real t) const;
+
+// End of public/private mix methods
+
+//private: // method made public for testing
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction1DRadAbs";
+ }
+
+ // Calculates the roots of tan(a*x)=-xk/h
+ Real root_n(int n) const;
+
+private:
+
+ Real An (Real a_n) const;
+
+ Real Bn (Real a_n) const;
+
+ Real Cn (Real a_n, Real t) const;
+
+ struct tan_f_params
+ {
+ Real a;
+ Real h;
+ };
+
+ static double tan_f (double x, void *p);
+ // this is the appropriate definition of the function in gsl
+
+ struct drawT_params
+ {
+ double exponent[MAX_TERMS];
+ double Xn[MAX_TERMS];
+ double prefactor;
+ int terms;
+ // the timescale used for convergence
+ Real tscale;
+ // the random number associated with the time
+ double rnd;
+ };
+
+ static double drawT_f (double t, void *p);
+
+ struct drawR_params
+ {
+ double root_n[MAX_TERMS];
+ double S_Cn_root_n[MAX_TERMS];
+ // variables H: for additional terms appearing as multiplicative factors etc.
+ double H[5];
+ int terms;
+ // the random number associated with the time
+ double rnd;
+ };
+
+ static double drawR_f (double z, void *p);
+
+ // The diffusion constant and drift velocity
+ Real v;
+ // The reaction constant
+ Real k;
+ Real r0;
+ // The left and right boundary of the domain (sets the l_scale, see below)
+ Real sigma;
+ Real a;
+ // This is the length scale of the system
+ Real l_scale;
+ // This is the time scale of the system.
+ Real t_scale;
+};
+#endif // __FIRSTPASSAGEGREENSFUNCTION1DRAD_HPP
diff --git a/ecell4/egfrd/GreensFunction3D.cpp b/ecell4/egfrd/GreensFunction3D.cpp
new file mode 100644
index 0000000..a57497b
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3D.cpp
@@ -0,0 +1,275 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <sstream>
+#include <boost/format.hpp>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_roots.h>
+
+#include "freeFunctions.hpp"
+#include "GreensFunction3D.hpp"
+
+const Real GreensFunction3D::TOLERANCE = 1e-8;
+const Real GreensFunction3D::H = 7;
+
+GreensFunction3D::~GreensFunction3D()
+{
+ ; // do nothing
+}
+
+Real GreensFunction3D::drawTime(Real rnd) const
+{
+ return INFINITY;
+}
+
+Real GreensFunction3D::p_r(Real r, Real t) const
+{
+ const Real D( getD() );
+ const Real Dt( D * t );
+ const Real Dt4( 4.0 * Dt );
+ const Real rr04( 4.0 * r * r0 );
+
+ const Real mrr0sq_over_4Dt( - pow_2( r + r0 ) / Dt4 );
+
+ const Real num1( expm1( mrr0sq_over_4Dt ) );
+ const Real num2( expm1( mrr0sq_over_4Dt + rr04 / Dt4 ) );
+
+ const Real den( rr04 * sqrt( M_PI * M_PI * M_PI * Dt ) );
+
+ const Real jacobian( 2.0 * r * r * M_PI );
+
+ return jacobian * ( - num1 + num2 ) / den;
+}
+
+Real GreensFunction3D::ip_r(Real r, Real t) const
+{
+ const Real D( getD() );
+ const Real Dt4( 4.0 * D * t );
+ const Real Dt4r( 1.0 / Dt4 );
+ const Real sqrtDt4( sqrt( Dt4 ) );
+ const Real sqrtDt4r( 1.0 / sqrtDt4 );
+
+ const Real num1a( exp( - pow_2( r - r0 ) * Dt4r ) );
+ const Real num1b( exp( - pow_2( r + r0 ) * Dt4r ) );
+ const Real den1( r0 * sqrt( M_PI ) );
+
+ const Real term1( sqrtDt4 * ( - num1a + num1b ) / den1 );
+
+ const Real term2( erf( ( r - r0 ) * sqrtDt4r ) );
+ const Real term3( erf( ( r + r0 ) * sqrtDt4r ) );
+
+ return ( term1 + term2 + term3 ) * .5;
+}
+
+Real GreensFunction3D::p_theta(Real theta, Real r, Real t) const
+{
+ return p_theta_free( theta, r, r0, t, getD() );
+}
+
+Real GreensFunction3D::ip_theta(Real theta, Real r, Real t) const
+{
+ return ip_theta_free( theta, r, r0, t, getD() );
+}
+
+struct ip_r_params
+{
+ GreensFunction3D const* const gf;
+ const Real t;
+ const Real value;
+};
+
+static Real ip_r_F(Real r, ip_r_params const* params )
+{
+ return params->gf->ip_r(r, params->t) - params->value;
+}
+
+Real GreensFunction3D::drawR(Real rnd, Real t) const
+{
+ // input parameter range checks.
+ if ( !(rnd <= 1.0 && rnd >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "rnd <= 1.0 && rnd >= 0.0 : rnd=%.16g" ) % rnd ).str() );
+ }
+
+ if ( !(r0 >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "r0 >= 0.0 : r0=%.16g" ) % r0 ).str() );
+ }
+
+ if ( !(t >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "t >= 0.0 : t=%.16g" ) % t ).str() );
+ }
+
+
+ // t == 0 means no move.
+ if( t == 0.0 )
+ {
+ return r0;
+ }
+
+ ip_r_params params = { this, t, rnd };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>( &ip_r_F ),
+ ¶ms
+ };
+
+ const Real r_range( this->H * sqrt( 6.0 * getD() * t ) );
+
+ const Real low_r( std::max( r0 - r_range, 0.0 ) );
+ const Real max_r( r0 + r_range );
+
+
+ if( GSL_FN_EVAL( &F, low_r ) >= 0.0 )
+ {
+ return low_r;
+ }
+
+ if( GSL_FN_EVAL( &F, max_r ) <= 0.0 )
+ {
+ return max_r;
+ }
+
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ gsl_root_fsolver_set( solver, &F, low_r, max_r );
+
+ const unsigned int maxIter( 100 );
+
+ unsigned int i( 0 );
+ while( true )
+ {
+ gsl_root_fsolver_iterate( solver );
+ const Real low( gsl_root_fsolver_x_lower( solver ) );
+ const Real high( gsl_root_fsolver_x_upper( solver ) );
+ const int status( gsl_root_test_interval( low, high, 1e-15,
+ this->TOLERANCE ) );
+
+ if( status == GSL_CONTINUE )
+ {
+ if( i >= maxIter )
+ {
+ gsl_root_fsolver_free( solver );
+ throw std::runtime_error("drawR: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ const Real r( gsl_root_fsolver_root( solver ) );
+ gsl_root_fsolver_free( solver );
+
+ return r;
+}
+
+struct ip_theta_params
+{
+ GreensFunction3D const* const gf;
+ const Real r;
+ const Real t;
+ const Real value;
+};
+
+static Real ip_theta_F(Real theta, ip_theta_params const* params)
+{
+ return params->gf->ip_theta(theta, params->r, params->t) - params->value;
+}
+
+Real GreensFunction3D::drawTheta(Real rnd, Real r, Real t) const
+{
+ // input parameter range checks.
+ if ( !(rnd <= 1.0 && rnd >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "rnd <= 1.0 && rnd >= 0.0 : rnd=%.16g" ) % rnd ).str() );
+ }
+
+ if ( !(r >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "r >= 0.0 : r=%.16g" ) % r ).str() );
+ }
+
+ if ( !(r0 >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "r0 >= 0.0 : r0=%.16g" ) % r0 ).str() );
+ }
+
+ if ( !(t >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "t >= 0.0 : t=%.16g" ) % t ).str() );
+ }
+
+
+ // t == 0 means no move.
+ if( t == 0.0 )
+ {
+ return 0.0;
+ }
+
+ const Real ip_theta_pi( ip_theta( M_PI, r, t ) );
+
+ ip_theta_params params = { this, r, t, rnd * ip_theta_pi };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>( &ip_theta_F ),
+ ¶ms
+ };
+
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ gsl_root_fsolver_set( solver, &F, 0.0,
+ M_PI + std::numeric_limits<Real>::epsilon() );
+
+ const unsigned int maxIter( 100 );
+
+ unsigned int i( 0 );
+ while( true )
+ {
+ gsl_root_fsolver_iterate( solver );
+ const Real low( gsl_root_fsolver_x_lower( solver ) );
+ const Real high( gsl_root_fsolver_x_upper( solver ) );
+ const int status( gsl_root_test_interval( low, high, 1e-15,
+ this->TOLERANCE ) );
+
+ if( status == GSL_CONTINUE )
+ {
+ if( i >= maxIter )
+ {
+ gsl_root_fsolver_free( solver );
+ throw std::runtime_error("drawTheta: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ const Real theta( gsl_root_fsolver_root( solver ) );
+ gsl_root_fsolver_free( solver );
+
+
+ return theta;
+}
+
+
+std::string GreensFunction3D::dump() const
+{
+ std::ostringstream ss;
+ ss << "D = " << this->getD() << std::endl;
+ return ss.str();
+}
+
+Logger& GreensFunction3D::log_(
+ Logger::get_logger("GreensFunction3D"));
+
diff --git a/ecell4/egfrd/GreensFunction3D.hpp b/ecell4/egfrd/GreensFunction3D.hpp
new file mode 100644
index 0000000..69dce29
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3D.hpp
@@ -0,0 +1,64 @@
+#if !defined( __FREEPAIRGREENSFUNCTION )
+#define __FREEPAIRGREENSFUNCTION
+
+#include "compat.h"
+
+#include <gsl/gsl_integration.h>
+
+#include "Logger.hpp"
+#include "PairGreensFunction.hpp"
+
+/**
+ Pair Green's function for the case where the pair never interact.
+
+ Therefore, drawTime() always returns +INFINITY.
+ kf == sigma == 0.
+*/
+
+class GreensFunction3D: public PairGreensFunction
+{
+
+private:
+
+ static const Real TOLERANCE;
+ static const Real H;
+
+public:
+
+ GreensFunction3D(Real D, Real r0)
+ : PairGreensFunction(D, 0.0, r0, 0.0)
+ {
+ ; // do nothing
+ }
+
+
+ virtual ~GreensFunction3D();
+
+ virtual Real drawTime(Real rnd) const;
+
+ Real drawR(Real rnd, Real t) const;
+
+ Real drawTheta(Real rnd, Real r, Real t) const;
+
+ Real p_r(Real r, Real t) const;
+
+ Real ip_r(Real r, Real t ) const;
+
+
+ Real p_theta(Real theta, Real r, Real t) const;
+
+ Real ip_theta(Real theta, Real r, Real t ) const;
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction3D";
+ }
+
+private:
+ static Logger& log_;
+};
+
+
+#endif // __PLAINPAIRGREENSFUNCTION
diff --git a/ecell4/egfrd/GreensFunction3DAbs.cpp b/ecell4/egfrd/GreensFunction3DAbs.cpp
new file mode 100644
index 0000000..48a2370
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DAbs.cpp
@@ -0,0 +1,890 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include "compat.h"
+
+#include <stdexcept>
+#include <vector>
+#include <sstream>
+#include <algorithm>
+
+#include <boost/bind.hpp>
+#include <boost/format.hpp>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_sf_legendre.h>
+#include <gsl/gsl_sf_bessel.h>
+#include <gsl/gsl_interp.h>
+#include <gsl/gsl_roots.h>
+#include <gsl/gsl_sf_lambert.h>
+
+#include "funcSum.hpp"
+#include "freeFunctions.hpp"
+#include "SphericalBesselGenerator.hpp"
+#include "GreensFunction3DAbs.hpp"
+
+typedef GreensFunction3DAbs GF3DA;
+
+const Real GF3DA::TOLERANCE = 1e-8;
+const Real GF3DA::THETA_TOLERANCE = 1e-5;
+const Real GF3DA::MIN_T = 1e-18;
+
+GF3DA::GreensFunction3DAbs(Real D, Real r0, Real a)
+ : GreensFunction3DRadAbsBase(D, 0., r0, 0.), a(a)
+{
+ if (a < 0.0)
+ {
+ throw std::invalid_argument((boost::format("a >= 0.0 : a=%.16g") % a).str());
+ }
+}
+
+GF3DA::~GreensFunction3DAbs()
+{
+ ; // do nothing
+}
+
+Real
+GF3DA::p_survival(Real t) const
+{
+ const Real D(getD());
+ const Real a(geta());
+
+ return p_survival_nocollision(t, r0, D, a);
+}
+
+
+Real
+GF3DA::dp_survival(Real t) const
+{
+ const Real D(getD());
+ const Real a(geta());
+
+ return dp_survival_nocollision(t, r0, D, a);
+}
+
+Real
+GF3DA::p_int_r(Real r, Real t) const
+{
+ const Real D(getD());
+ const Real a(geta());
+
+ const Real Dt(D * t);
+ const Real asq(a * a);
+ const Real a_r(1.0 / a);
+ const Real asq_r(a_r * a_r);
+
+ const Real PIr0(M_PI * r0);
+ const Real PIr(M_PI * r);
+
+ const Real r0_angle_factor(PIr0 * a_r);
+ const Real r_angle_factor(PIr * a_r);
+ const Real exp_factor(- Dt * M_PI * M_PI * asq_r);
+
+ const unsigned int i_max(
+ std::max(static_cast<unsigned int>(
+ ceil(sqrt( 1.0 - asq / M_PI / M_PI
+ * log(TOLERANCE) / Dt )
+ )),
+ 2u));
+
+ Real p(0.0);
+ unsigned int i(1);
+ for (;;)
+ {
+ Real sin_r;
+ Real cos_r;
+ sincos(r_angle_factor * i, &sin_r, &cos_r);
+
+ const Real isq(i * i);
+
+ const Real term1(exp(exp_factor * isq) *
+ sin(r0_angle_factor * i));
+ const Real term2(a * sin_r - PIr * i * cos_r);
+ const Real term(term1 * term2 / isq);
+
+ p += term;
+
+ if (i >= i_max)
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ const Real factor(M_2_PI / PIr0);
+
+ return p * factor;
+}
+
+struct p_survival_params
+{
+ const GF3DA* const gf;
+ const Real rnd;
+};
+
+Real
+static p_survival_F(Real t, p_survival_params const* params)
+{
+ const GF3DA* const gf(params->gf);
+ const Real rnd(params->rnd);
+
+ return rnd - gf->p_survival(t);
+}
+
+struct p_int_r_params
+{
+ const GF3DA* const gf;
+ const Real t;
+ const Real rnd;
+};
+
+static Real p_int_r_F(Real r, p_int_r_params const* params)
+{
+ const GF3DA* const gf(params->gf);
+ const Real t(params->t);
+ const Real rnd(params->rnd);
+
+ return gf->p_int_r(r, t) - rnd;
+}
+
+Real
+GF3DA::p_n_alpha(unsigned int i, unsigned int n, Real r, Real t) const
+{
+ const Real a(geta());
+
+ const Real mDt(- getD() * t);
+
+ // j = a alpha -> alpha = j / a
+ const Real aalpha(gsl_sf_bessel_zero_Jnu(static_cast<Real>(n) + 0.5,
+ i + 1));
+ const Real alpha(aalpha / a);
+
+ const Real term1(exp(mDt * alpha * alpha));
+
+ const SphericalBesselGenerator& s(SphericalBesselGenerator::instance());
+
+ const Real jr( s.j(n, r * alpha));
+ const Real jr0(s.j(n, r0 * alpha));
+ const Real ja2(s.j(n+1, aalpha));
+
+ const Real num(jr * jr0);
+ const Real den(ja2 * ja2);
+
+ const Real result(term1 * num / den);
+
+ return result;
+}
+
+
+Real
+GF3DA::p_n(Integer n, Real r, Real t) const
+{
+ const Real p(funcSum(boost::bind(&GF3DA::p_n_alpha, this, _1, n, r, t),
+ MAX_ALPHA_SEQ));
+
+ return p;
+}
+
+void
+GF3DA::makep_nTable(RealVector& p_nTable, Real r, Real t) const
+{
+ const Real a(geta());
+
+ p_nTable.clear();
+
+ const Real factor(1.0 / (2.0 * M_PI * gsl_pow_3(a)));
+
+ const Real p_0(p_n(0, r, t) * factor);
+ p_nTable.push_back(p_0);
+
+ if (p_0 == 0)
+ {
+ return;
+ }
+
+ const Real threshold(fabs(p_0 * THETA_TOLERANCE * 1e-1 ));
+
+ Real p_n_prev_abs(fabs(p_0));
+ unsigned int n(1);
+ for (;;)
+ {
+ Real p_n(this->p_n(n, r, t) * factor);
+
+ if (! isfinite(p_n))
+ {
+ log_.error("makep_nTable: invalid value: %.16g (n=%d)", p_n, n);
+ break;
+ }
+
+ p_nTable.push_back(p_n);
+
+ const Real p_n_abs(fabs(p_n));
+ // truncate when converged enough.
+ if (p_n_abs <= threshold &&
+ p_n_prev_abs <= threshold &&
+ p_n_abs <= p_n_prev_abs)
+ {
+ break;
+ }
+
+
+ if (n >= MAX_ORDER)
+ {
+ break;
+ }
+
+ ++n;
+ p_n_prev_abs = p_n_abs;
+ }
+
+}
+
+
+
+static Real
+p_theta_i(unsigned int n,
+ GF3DA::RealVector const& p_nTable,
+ GF3DA::RealVector const& lgndTable)
+{
+ return p_nTable[n] * lgndTable[n] * (2 * n + 1);
+}
+
+Real GF3DA::p_theta_table(Real theta, Real r, Real t, RealVector const& p_nTable) const
+{
+ const unsigned int tableSize(p_nTable.size());
+
+ RealVector lgndTable(tableSize);
+
+ Real sin_theta;
+ Real cos_theta;
+ sincos(theta, &sin_theta, &cos_theta);
+ gsl_sf_legendre_Pl_array(tableSize-1, cos_theta, &lgndTable[0]);
+
+ return funcSum_all(
+ boost::bind(&p_theta_i, _1, p_nTable, lgndTable),
+ tableSize) * sin_theta;
+}
+
+
+Real GF3DA::p_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real a(geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+ if (!(r >= 0 && r < a))
+ {
+ throw std::invalid_argument((boost::format("r >= 0 && r < a : r=%.16g, a=%.16g") % r % a).str());
+ }
+
+ if (!(r0 >= 0 && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= 0 && r0 < a : r0=%.16g, a=%.16g") % r0 % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0)
+ {
+ return 0.0;
+ }
+
+
+ RealVector p_nTable;
+
+ makep_nTable(p_nTable, r, t);
+
+ const Real p(p_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+
+
+Real GF3DA::ip_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real a(geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+ // r \in (sigma, a)
+ if (!(r >= 0.0 && r < a))
+ {
+ throw std::invalid_argument((boost::format("r >= 0.0 && r < a : r=%.16g, a=%.16g") % r % a).str());
+ }
+
+ if (!(r0 >= 0.0 && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= 0.0 && r0 < a : r0=%.16g, a=%.16g") % r0 % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0 || theta == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ makep_nTable(p_nTable, r, t);
+
+ const Real p(ip_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+static Real
+ip_theta_i(unsigned int n,
+ GF3DA::RealVector const& p_nTable,
+ GF3DA::RealVector const& lgndTable1)
+{
+ // lgndTable1 is offset by 1; lgndTable1[0] is for n=-1.
+
+ const Real lgnd_n_m1(lgndTable1[n]); // n-1
+ const Real lgnd_n_p1(lgndTable1[n+2]); // n+1
+
+ return p_nTable[n] * (lgnd_n_m1 - lgnd_n_p1);// / (1.0 + 2.0 * n);
+}
+
+
+Real
+GF3DA::ip_theta_table(
+ Real theta, Real r, Real t, RealVector const& p_nTable) const
+{
+ const unsigned int tableSize(p_nTable.size());
+
+ RealVector pTable;
+ pTable.reserve(tableSize);
+
+ const Real cos_theta(cos(theta));
+
+ // LgndTable is offset by 1 to incorporate the n=-1 case.
+ // For ex: LgndTable[0] is for n=-1, lgndTable[1] is for n=0 ...
+
+ RealVector lgndTable1(tableSize + 2);
+ lgndTable1[0] = 1.0; // n = -1
+ gsl_sf_legendre_Pl_array(tableSize, cos_theta, &lgndTable1[1]);
+
+
+ return funcSum_all(
+ boost::bind(&ip_theta_i, _1, p_nTable, lgndTable1),
+ tableSize);
+}
+
+struct GF3DA::ip_theta_params
+{
+ GF3DA const* const gf;
+ const Real r;
+ const Real t;
+ RealVector const& p_nTable;
+ const Real value;
+};
+
+Real GF3DA::ip_theta_F(Real theta, ip_theta_params const* params)
+{
+ const GF3DA* const gf(params->gf);
+ const Real r(params->r);
+ const Real t(params->t);
+ const RealVector& p_nTable(params->p_nTable);
+ const Real value(params->value);
+
+ return gf->ip_theta_table(theta, r, t, p_nTable) - value;
+}
+
+
+Real
+GF3DA::dp_n_alpha(unsigned int i, unsigned int n, Real t) const
+{
+ const Real a(geta());
+
+ const Real mDt(- getD() * t);
+
+ const Real
+ aalpha(gsl_sf_bessel_zero_Jnu(static_cast<Real>(n) + 0.5, i + 1));
+ const Real alpha(aalpha / a);
+
+ const Real term1(exp(mDt * alpha * alpha) * alpha);
+
+ const SphericalBesselGenerator& s(SphericalBesselGenerator::instance());
+
+ const Real jr0(s.j(n, r0 * alpha));
+ const Real ja2(s.j(n+1, aalpha));
+
+ const Real result(term1 * jr0 / ja2);
+
+ return result;
+}
+
+
+
+Real
+GF3DA::dp_n(Integer n, Real t) const
+{
+ const Real
+ p(funcSum(boost::bind(&GF3DA::dp_n_alpha, this, _1, n, t),
+ MAX_ALPHA_SEQ));
+
+ return p;
+}
+
+
+void GF3DA::makedp_nTable(RealVector& p_nTable, Real t) const
+{
+ p_nTable.clear();
+
+ const Real factor(- getD() / (2.0 * M_PI * gsl_pow_3(a)));
+
+ const Real p_0(dp_n(0, t) * factor);
+ p_nTable.push_back(p_0);
+
+ if (p_0 == 0)
+ {
+ return;
+ }
+
+ const Real threshold(fabs(THETA_TOLERANCE * p_0 * 1e-1));
+
+ Real p_n_prev_abs(fabs(p_0));
+ unsigned int n(1);
+ for (;;)
+ {
+ Real p_n(dp_n(n, t) * factor);
+
+ if (! isfinite(p_n))
+ {
+ log_.error("makedp_nTable: invalid value: %.16g (n=%d)", p_n, n);
+ break;
+ }
+
+ p_nTable.push_back(p_n);
+
+ const Real p_n_abs(fabs(p_n));
+ // truncate when converged enough.
+ if (p_n_abs <= threshold &&
+ p_n_prev_abs <= threshold &&
+ p_n_abs <= p_n_prev_abs)
+ {
+ break;
+ }
+
+
+ if (n >= MAX_ORDER)
+ {
+ break;
+ }
+
+ ++n;
+ p_n_prev_abs = p_n_abs;
+ }
+
+}
+
+Real
+GF3DA::dp_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real a(geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+
+ // r \in [ sigma, a ] ; unlike p_theta,
+ // defined at r == sigma and r == a.
+ if (!(r >= 0.0 && r <= a))
+ {
+ throw std::invalid_argument((boost::format("r >= 0.0 && r <= a : r=%.16g, a=%.16g") % r % a).str());
+ }
+
+ if (!(r0 >= 0.0 && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= 0.0 && r0 < a : r0=%.16g, a=%.16g") % r0 % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ makedp_nTable(p_nTable, t);
+
+ const Real p(p_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+Real
+GF3DA::idp_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real a(geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+ // r \in [ sigma, a ]
+ if (!(r >= 0.0 && r <= a))
+ {
+ throw std::invalid_argument((boost::format("r >= 0.0 && r <= a : r=%.16g, a=%.16g") % r % a).str());
+ }
+
+ if (!(r0 >= 0.0 && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= 0.0 && r0 < a : r0=%.16g, a=%.16g") % r0 % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0 || theta == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ makedp_nTable(p_nTable, t);
+
+ const Real p(ip_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+Real
+GF3DA::drawTime(Real rnd) const
+{
+ const Real a(geta());
+
+ if (!(rnd <= 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd <= 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= 0.0 && r0 <= a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= 0.0 && r0 <= a : r0=%.16g, a=%.16g") % r0 % a).str());
+ }
+
+
+ if (r0 == a || a == 0.0)
+ {
+ return 0.0;
+ }
+
+ Real low(1e-6);
+ Real high(1.0);
+
+ p_survival_params params = { this, rnd };
+
+ gsl_function F = {
+ reinterpret_cast<double (*)(double, void*)>( &p_survival_F ),
+ ¶ms
+ };
+
+ // adjust high and low to make sure that f(low) and f(high) straddle.
+ while(GSL_FN_EVAL(&F, high) < 0.0)
+ {
+ high *= 10;
+ log_.info("drawTime: adjusting high: %.16g", high);
+ if (fabs(high) >= 1e10)
+ {
+ throw std::runtime_error(
+ (boost::format("couldn't adjust high. F(%.16g) = %.16g; r0=%.16g, %s") %
+ high % GSL_FN_EVAL(&F, high) % r0 % dump()).str());
+ }
+ }
+
+ Real low_value(GSL_FN_EVAL(&F, low));
+ while(low_value > 0.0)
+ {
+ low *= .1;
+
+ const Real low_value_new(GSL_FN_EVAL(&F, low));
+
+ log_.info("drawTime: adjusting low: %.16g, F = %.16g", low, low_value_new);
+
+ if (fabs(low) <= MIN_T ||
+ fabs(low_value - low_value_new) < TOLERANCE)
+ {
+ log_.info("couldn't adjust low. Returning %.16g as MIN_T; "
+ "F(%.16g) = %.16g; r0 = %.16g, %s", MIN_T, low,
+ GSL_FN_EVAL(&F, low), r0, dump().c_str());
+ return MIN_T;
+ }
+
+ low_value = low_value_new;
+ }
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+
+ const int status(gsl_root_test_interval(low, high, MIN_T,
+ TOLERANCE));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawTime: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ Real t(gsl_root_fsolver_root(solver));
+ gsl_root_fsolver_free(solver);
+
+ return t;
+}
+
+Real
+GF3DA::drawR(Real rnd, Real t) const
+{
+ const Real a(geta());
+
+ if (!(rnd <= 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd <= 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= 0.0 && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= 0.0 && r0 < a : r0=%.16g, a=%.16g") % r0 % a).str());
+ }
+
+
+ if (t == 0.0)
+ {
+ return r0;
+ }
+
+ const Real psurv(p_survival(t));
+
+ p_int_r_params params = { this, t, rnd * psurv };
+
+ gsl_function F = {
+ reinterpret_cast<double (*)(double, void*)>( &p_int_r_F ),
+ ¶ms
+ };
+
+ Real low(0.0);
+ Real high(a);
+
+// const Real lowvalue(GSL_FN_EVAL(&F, low ));
+ const Real highvalue(GSL_FN_EVAL(&F, high));
+
+ // No initial range guess, except the negative value check below,
+ // as evaluation of p_int_r in this GF seems pretty robust.
+
+ if (highvalue < 0.0)
+ {
+ log_.info("drawR: highvalue < 0.0 (%.16g). returning a (%.16g)", highvalue, a);
+ return a;
+ }
+
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ const int status(gsl_root_test_interval(low, high, 1e-15,
+ TOLERANCE));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawR: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ const Real r(gsl_root_fsolver_root(solver));
+ gsl_root_fsolver_free(solver);
+
+ return r;
+}
+
+Real
+GF3DA::drawTheta(Real rnd, Real r, Real t) const
+{
+ Real theta;
+
+ const Real a(geta());
+
+ // input parameter range checks.
+ if (!(rnd <= 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd <= 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= 0.0 && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= 0.0 && r0 < a : r0=%.16g, a=%.16g") % r0 % a).str());
+ }
+
+ if (!(r >= 0.0 && r <= a))
+ {
+ throw std::invalid_argument((boost::format("r >= 0.0 && r <= a : r=%.16g, a=%.16g") % r % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+
+ // t == 0 means no move.
+ if (t == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ if (r == geta() || r < 0.0)
+ {
+ makedp_nTable(p_nTable, t);
+ }
+ else
+ {
+ makep_nTable(p_nTable, r, t);
+ }
+
+ // root finding with the integrand form.
+
+ const Real ip_theta_pi(ip_theta_table(M_PI, r, t, p_nTable));
+
+ ip_theta_params params = { this, r, t, p_nTable, rnd * ip_theta_pi };
+
+ gsl_function F = {
+ reinterpret_cast<double (*)(double, void*)>( &ip_theta_F ),
+ ¶ms
+ };
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, 0.0, M_PI);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ const Real low(gsl_root_fsolver_x_lower(solver));
+ const Real high(gsl_root_fsolver_x_upper(solver));
+ const int status(gsl_root_test_interval(low, high, 1e-11,
+ THETA_TOLERANCE));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawTheta: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ theta = gsl_root_fsolver_root(solver);
+ gsl_root_fsolver_free(solver);
+
+ return theta;
+}
+
+GF3DA::EventKind GF3DA::drawEventType(Real rnd, Real t) const
+{
+ assert(0);
+ return IV_ESCAPE; //XXX: DUMMY?
+}
+
+//
+// debug
+//
+
+std::string GF3DA::dump() const
+{
+ std::ostringstream ss;
+ ss << "D = " << getD() <<
+ ", a = " << geta() << std::endl;
+ return ss.str();
+}
+
+Logger& GreensFunction3DAbs::log_(
+ Logger::get_logger("GreensFunction3DAbs"));
diff --git a/ecell4/egfrd/GreensFunction3DAbs.hpp b/ecell4/egfrd/GreensFunction3DAbs.hpp
new file mode 100644
index 0000000..8bab30b
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DAbs.hpp
@@ -0,0 +1,109 @@
+#if !defined( __FIRSTPASSAGENOCOLLISIONPAIRGREENSFUNCTION )
+#define __FIRSTPASSAGENOCOLLISIONPAIRGREENSFUNCTION
+
+#include <vector>
+#include <boost/array.hpp>
+
+#include <gsl/gsl_roots.h>
+
+#include "Logger.hpp"
+#include "GreensFunction3DRadAbsBase.hpp"
+
+class GreensFunction3DAbs: public GreensFunction3DRadAbsBase
+{
+public:
+ typedef std::vector<Real> RealVector;
+
+private:
+ // Error tolerance used by default.
+ static const Real TOLERANCE;
+
+ // SphericalBesselGenerator's accuracy, used by some
+ // theta-related calculations.
+ static const Real THETA_TOLERANCE;
+
+ static const Real MIN_T;
+
+ static const unsigned int MAX_ORDER = 50;
+ static const unsigned int MAX_ALPHA_SEQ = 1005;
+
+
+public:
+
+ GreensFunction3DAbs(Real D, Real r0, Real a);
+
+ virtual ~GreensFunction3DAbs();
+
+ Real geta() const
+ {
+ return this->a;
+ }
+
+ virtual Real drawTime(Real rnd) const;
+
+ virtual EventKind drawEventType(Real rnd, Real t) const;
+
+ virtual Real drawR(Real rnd, Real t) const;
+
+ virtual Real drawTheta(Real rnd, Real r, Real t) const;
+
+ Real p_survival(Real t) const;
+
+ Real dp_survival(Real t) const;
+
+ Real p_int_r(Real r, Real t) const;
+
+ Real p_theta(Real theta, Real r, Real t) const;
+
+ Real ip_theta(Real theta, Real r, Real t) const;
+
+ Real dp_theta(Real theta, Real r, Real t) const;
+
+ Real idp_theta(Real theta, Real r, Real t) const;
+
+
+ Real p_n(Integer n, Real r, Real t) const;
+
+ Real dp_n(Integer n, Real t ) const;
+
+
+ Real p_n_alpha(unsigned int i, unsigned int n, Real r, Real t ) const;
+
+ Real dp_n_alpha(unsigned int i, unsigned int n, Real t) const;
+
+ // methods below are kept public for debugging purpose.
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction3DAbs";
+ }
+
+protected:
+
+ Real p_theta_table(Real theta, Real r, Real t,
+ RealVector const& p_nTable ) const;
+
+ Real ip_theta_table(Real theta, Real r, Real t,
+ RealVector const& p_nTable ) const;
+
+ void makep_nTable(RealVector& p_nTable, Real r, Real t) const;
+
+ void makedp_nTable(RealVector& p_nTable, Real t) const;
+
+ struct ip_theta_params;
+ static Real ip_theta_F(Real theta, ip_theta_params const* params);
+
+private:
+
+ mutable boost::array<Integer,MAX_ORDER+1> alphaOffsetTable;
+ mutable boost::array<RealVector,MAX_ORDER+1> alphaTable;
+ //mutable std::vector<RealVector> alphaTable;
+
+ Real a;
+
+ static Logger& log_;
+};
+
+#endif // __FIRSTPASSAGEPAIRGREENSFUNCTION
diff --git a/ecell4/egfrd/GreensFunction3DAbsSym.cpp b/ecell4/egfrd/GreensFunction3DAbsSym.cpp
new file mode 100644
index 0000000..28c9f23
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DAbsSym.cpp
@@ -0,0 +1,411 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include "compat.h"
+
+#include <sstream>
+#include <exception>
+#include <vector>
+#include <boost/format.hpp>
+#include <boost/lexical_cast.hpp>
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_sf_trig.h>
+#include <gsl/gsl_sum.h>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_interp.h>
+#include <gsl/gsl_sf_expint.h>
+#include <gsl/gsl_sf_elljac.h>
+#include <gsl/gsl_roots.h>
+
+#include "findRoot.hpp"
+#include "freeFunctions.hpp"
+#include "GreensFunction3DAbsSym.hpp"
+
+const Real GreensFunction3DAbsSym::CUTOFF = 1e-10;
+const Real GreensFunction3DAbsSym::CUTOFF_H = 6.0;
+
+/**
+ EllipticTheta[4,0,q]
+
+ Efficiently calculate EllipticTheta[4,0,q] for q < 1.0.
+*/
+
+Real GreensFunction3DAbsSym::ellipticTheta4Zero(Real q)
+{
+ if (fabs(q) > 1.0)
+ {
+ throw std::invalid_argument((boost::format("fabs(%.16g) <= 1.0") % q).str());
+ }
+
+ // et4z(1 - 1e4) ~= 7.2e-23
+ // et4z(1e-15) ~= 1 - 2e-15
+ // et4z(1e-16) ~= 1 - 2.2e-16
+ // et4z(1e-17) ~= 1 - (zero)
+
+ const Integer N(1000);
+ Real value(1.0);
+
+ Real q_n(q);
+ Real q_2n(1.0);
+
+ for (Integer n(1); n <= N; ++n)
+ {
+ const Real term2(1.0 - q_2n * q); // q^(2n-1) = (q^(n-1))^2 * q
+
+ q_2n = q_n * q_n;
+
+ const Real term1(1.0 - q_2n); // q^2n
+
+ const Real term(term1 * term2 * term2);
+ const Real value_prev(value);
+ value *= term;
+
+ // here only absolute error is checked because it is good enough
+ // for our use. (it's compared with 1 in p_survival).
+ if (fabs(value - value_prev) < 1e-18)
+ {
+ // normal exit.
+ return value;
+ }
+
+ q_n *= q; // q_(++n)
+ }
+
+ log_.warn("ellipticTheta4Zero: didn't converge");
+ return value;
+}
+
+
+Real GreensFunction3DAbsSym::p_survival(Real t) const
+{
+ const Real D(getD());
+ const Real a(geta());
+ const Real asq(a * a);
+ const Real PIsq(M_PI * M_PI);
+
+ const Real q(- D * PIsq * t / asq);
+ return 1.0 - ellipticTheta4Zero(exp(q));
+}
+
+Real GreensFunction3DAbsSym::p_int_r_free(Real r, Real t) const
+{
+ const Real D(getD());
+ const Real Dt(D * t);
+ const Real sqrtDt(sqrt(Dt));
+ const Real sqrtPI(sqrt(M_PI));
+
+ return erf(r / (sqrtDt + sqrtDt))
+ - r * exp(- r * r / (4.0 * Dt)) / (sqrtPI * sqrtDt);
+}
+
+Real GreensFunction3DAbsSym::p_int_r(Real r, Real t) const
+{
+ Real value(0.0);
+
+ const Real a(geta());
+ const Real p_free(this->p_int_r_free(r, t));
+
+ // p_int_r is always smaller than p_free.
+ if (fabs(p_free) < CUTOFF)
+ {
+ return 0.0;
+ }
+
+ const Real D(getD());
+ const Real asq(a * a);
+ const Real PIsq(M_PI * M_PI);
+
+ const Real PIr(M_PI * r);
+ const Real PIr_a(PIr / a);
+ const Real DtPIsq_asq(D * t * PIsq / asq);
+
+ const Real factor(2.0 / (a * M_PI));
+
+ const Real maxn((a / M_PI) * sqrt(log(exp(DtPIsq_asq) / CUTOFF) /
+ (D * t)));
+
+ const Integer N_MAX(10000);
+
+ const Integer N(std::min(static_cast<Integer>(ceil(maxn) + 1),
+ N_MAX));
+ if (N == N_MAX)
+ {
+ log_.warn("p_int_r: didn't converge");
+ }
+
+
+ for (Integer n(1); n <= N; ++n)
+ {
+ const Real term1(exp(- n * n * DtPIsq_asq));
+
+ const Real angle_n(n * PIr_a);
+ Real sin_n;
+ Real cos_n;
+ sincos(angle_n, &sin_n, &cos_n);
+ const Real term2(a * sin_n);
+ const Real term3(n * PIr * cos_n);
+
+ const Real term(term1 * (term2 - term3) / n);
+ value += term;
+ }
+
+ return value * factor;
+}
+
+Real GreensFunction3DAbsSym::p_r_fourier(Real r, Real t) const
+{
+ Real value(0.0);
+
+ const Real D(getD());
+ const Real a(geta());
+ const Real asq(a * a);
+ const Real PIsq(M_PI * M_PI);
+
+ const Integer N(100);
+
+ long int n(1);
+ for (;;)
+ {
+ const Real term1(exp(- (PIsq * r * r + asq * n*n) /
+ (4.0 * D * PIsq * t)));
+
+ const Real term2(M_PI * r *
+ exp(gsl_sf_lncosh(a * r * n /
+ (2.0 * D * M_PI * t))));
+
+ const Real term3(a * n *
+ exp(gsl_sf_lnsinh(a * r * n /
+ (2.0 * D * M_PI * t))));
+
+
+ const Real term(term1 * r * (term2 - term3));
+ value += term;
+
+ if (fabs(value) * 1e-8 > fabs(term))
+ {
+ break;
+ }
+
+ if (n > N)
+ {
+ log_.warn("p_r_fourier: didn't converge; n = %d, value = %.16g", n, value);
+ break;
+ }
+
+ ++n;
+ }
+
+ const Real factor(1.0 / (sqrt(2.0) * PIsq * pow(D * t, 1.5)));
+
+ return value * factor;
+}
+
+struct p_survival_params
+{
+ const GreensFunction3DAbsSym* const gf;
+ const Real rnd;
+};
+
+static Real p_survival_F(Real t, p_survival_params const* params)
+{
+ return params->rnd - params->gf->p_survival(t);
+}
+
+
+Real GreensFunction3DAbsSym::drawTime(Real rnd) const
+{
+ const Real D(getD());
+
+ if (rnd >= 1.0 || rnd < 0.0)
+ {
+ throw std::invalid_argument((boost::format("0.0 <= %.16g < 1.0") % rnd).str());
+ }
+
+ const Real a(geta());
+
+ if (D == 0.0 || a == INFINITY)
+ {
+ return INFINITY;
+ }
+
+ if (a == 0.0)
+ {
+ return 0.0;
+ }
+
+ p_survival_params params = { this, rnd };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>( &p_survival_F ),
+ ¶ms
+ };
+
+ const Real t_guess(a * a / (6. * D));
+
+ Real low(t_guess);
+ Real high(t_guess);
+
+ const Real value(GSL_FN_EVAL(&F, t_guess));
+
+ if (value < 0.0)
+ {
+ high *= 10;
+
+ for (;;)
+ {
+ const Real high_value(GSL_FN_EVAL(&F, high));
+
+ if (high_value >= 0.0)
+ {
+ break;
+ }
+
+ if (fabs(high) >= t_guess * 1e6)
+ {
+ throw std::runtime_error(
+ (boost::format("couldn't adjust high. F(%.16g) = %.16g; %s") %
+ high % GSL_FN_EVAL(&F, high) %
+ boost::lexical_cast<std::string>(*this)).str());
+ }
+ high *= 10;
+ }
+ }
+ else
+ {
+ Real low_value_prev(value);
+ low *= .1;
+
+ for (;;)
+ {
+ const Real low_value(GSL_FN_EVAL(&F, low));
+
+ if (low_value <= 0.0)
+ {
+ break;
+ }
+
+ if (fabs(low) <= t_guess * 1e-6 ||
+ fabs(low_value - low_value_prev) < CUTOFF)
+ {
+ log_.info("couldn't adjust high. F(%.16g) = %.16g; %s",
+ low, GSL_FN_EVAL(&F, low),
+ boost::lexical_cast<std::string>(*this).c_str());
+ log_.info("returning low (%.16g)", low);
+ return low;
+ }
+ low_value_prev = low_value;
+ low *= .1;
+ }
+ }
+
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+
+ const Real t(findRoot(F, solver, low, high, 1e-18, 1e-12,
+ "GreensFunction3DAbsSym::drawTime"));
+
+ gsl_root_fsolver_free(solver);
+
+ return t;
+}
+
+struct p_r_params
+{
+ const GreensFunction3DAbsSym* const gf;
+ const Real t;
+ const Real target;
+};
+
+static Real p_r_free_F(Real r, p_r_params const* params)
+{
+ return params->gf->p_int_r_free(r, params->t) - params->target;
+}
+
+
+static Real p_r_F(Real r, p_r_params const* params)
+{
+ return params->gf->p_int_r(r, params->t) - params->target;
+}
+
+Real GreensFunction3DAbsSym::drawR(Real rnd, Real t) const
+{
+ if (rnd >= 1.0 || rnd < 0.0)
+ {
+ throw std::invalid_argument((boost::format("0.0 <= %.16g < 1.0") % rnd).str());
+ }
+
+ if (t < 0.0)
+ {
+ throw std::invalid_argument((boost::format("%.16g < 0.0") % t).str());
+ }
+
+ const Real a(geta());
+ const Real D(getD());
+
+ if (a == 0.0 || t == 0.0 || D == 0.0)
+ {
+ return 0.0;
+ }
+
+ const Real thresholdDistance(this->CUTOFF_H * sqrt(6.0 * D * t));
+
+ gsl_function F;
+ Real psurv;
+
+ if (a <= thresholdDistance)
+ {
+ //psurv = p_survival(t); // this causes a problem when p_survival is very small.
+ psurv = p_int_r(a, t);
+
+ if (psurv == 0.0)
+ {
+ return a;
+ }
+
+ assert(psurv >= 0.0);
+
+ F.function = reinterpret_cast<double (*)(double, void*)>( &p_r_F );
+ }
+ else
+ {
+ // p_int_r < p_int_r_free
+ if (p_int_r_free(a, t) < rnd)
+ {
+ log_.info("p_int_r_free(a, t) < rnd, returning a");
+ return a;
+ }
+
+ psurv = 1.0;
+ F.function = reinterpret_cast<double (*)(double, void*)>( &p_r_free_F );
+ }
+
+ const Real target(psurv * rnd);
+ p_r_params params = { this, t, target };
+
+ F.params = ¶ms;
+
+ const Real low(0.0);
+ const Real high(a);
+ //const Real high(std::min(thresholdDistance, a));
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+
+ const Real r(findRoot(F, solver, low, high, 1e-18, 1e-12,
+ "GreensFunction3DAbsSym::drawR"));
+
+ gsl_root_fsolver_free(solver);
+
+ return r;
+}
+
+std::string GreensFunction3DAbsSym::dump() const
+{
+ return (boost::format("D=%.16g, a=%.16g") % getD() % geta()).str();
+}
+
+Logger& GreensFunction3DAbsSym::log_(
+ Logger::get_logger("GreensFunction3DAbsSym"));
diff --git a/ecell4/egfrd/GreensFunction3DAbsSym.hpp b/ecell4/egfrd/GreensFunction3DAbsSym.hpp
new file mode 100644
index 0000000..8afbd60
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DAbsSym.hpp
@@ -0,0 +1,72 @@
+#if !defined( __FIRSTPASSAGEGREENSFUNCTION_HPP)
+#define __FIRSTPASSAGEGREENSFUNCTION_HPP
+
+#include "Defs.hpp"
+#include "Logger.hpp"
+#include "GreensFunction.hpp"
+#include <ostream>
+
+class GreensFunction3DAbsSym: public GreensFunction
+{
+public:
+ GreensFunction3DAbsSym(Real D, Real a)
+ : GreensFunction(D), a(a) {}
+
+ ~GreensFunction3DAbsSym() {}
+
+ Real getD() const
+ {
+ return this->D;
+ }
+
+ Real geta() const
+ {
+ return this->a;
+ }
+
+ Real p_survival(Real t) const;
+
+ Real drawTime(Real rnd) const;
+
+ Real drawR(Real rnd, Real t) const;
+
+ Real p_int_r(Real r, Real t) const;
+ Real p_int_r_free(Real r, Real t) const;
+
+ Real p_r_fourier(Real r, Real t) const;
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction3DAbsSym";
+ }
+
+private:
+ static Real ellipticTheta4Zero(Real q);
+
+private:
+
+ static const Real CUTOFF;
+
+ // H = 4.0: ~3e-5, 4.26: ~1e-6, 5.0: ~3e-7, 5.2: ~1e-7,
+ // 5.6: ~1e-8, 6.0: ~1e-9
+ static const Real CUTOFF_H;
+
+ const Real a;
+
+ static Logger& log_;
+};
+
+template<typename Tstrm, typename Ttraits>
+inline std::basic_ostream<Tstrm, Ttraits>&
+operator <<(std::basic_ostream<Tstrm, Ttraits>& strm,
+ GreensFunction3DAbsSym const& gf)
+{
+ strm << "GreensFunction3DAbsSym("
+ << "D=" << gf.getD() << ", "
+ << "a=" << gf.geta() << ")";
+ return strm;
+}
+
+#endif // __PAIRGREENSFUNCTION_HPP
diff --git a/ecell4/egfrd/GreensFunction3DRadAbs.cpp b/ecell4/egfrd/GreensFunction3DRadAbs.cpp
new file mode 100644
index 0000000..30152d6
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DRadAbs.cpp
@@ -0,0 +1,2537 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include "compat.h"
+
+#include <stdexcept>
+#include <vector>
+#include <sstream>
+#include <boost/bind.hpp>
+#include <boost/format.hpp>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_sf_legendre.h>
+#include <gsl/gsl_sf_bessel.h>
+#include <gsl/gsl_sf_lambert.h>
+#include <gsl/gsl_integration.h>
+
+#include "factorial.hpp"
+#include "funcSum.hpp"
+#include "findRoot.hpp"
+#include "freeFunctions.hpp"
+#include "SphericalBesselGenerator.hpp"
+#include "GreensFunction3DRadAbs.hpp"
+
+// const Real GreensFunction3DRadAbs::TOLERANCE;
+// const Real GreensFunction3DRadAbs::MIN_T_FACTOR;
+// const unsigned int GreensFunction3DRadAbs::MAX_ORDER;
+// const unsigned int GreensFunction3DRadAbs::MAX_ALPHA_SEQ;
+
+const Real GreensFunction3DRadAbs::TOLERANCE = 1e-8;
+const Real GreensFunction3DRadAbs::THETA_TOLERANCE = 1e-5;
+const Real GreensFunction3DRadAbs::MIN_T_FACTOR = 1e-8;
+
+GreensFunction3DRadAbs::GreensFunction3DRadAbs(
+ Real D, Real kf, Real r0, Real Sigma, Real a)
+ : GreensFunction3DRadAbsBase(D, kf, r0, Sigma),
+ h(kf / (4.0 * M_PI * Sigma * Sigma * D)),
+ hsigma_p_1(1.0 + h * Sigma),
+ a(a)
+{
+ const Real sigma(this->getSigma());
+
+ if (a < sigma)
+ {
+ throw std::invalid_argument((boost::format("a >= sigma : a=%.16g, sigma=%.16g") % a % sigma).str());
+ }
+ clearAlphaTable();
+}
+
+GreensFunction3DRadAbs::~GreensFunction3DRadAbs()
+{
+ ; // do nothing
+}
+
+//
+// Alpha-related methods
+//
+
+void GreensFunction3DRadAbs::clearAlphaTable() const
+{
+ std::for_each(this->alphaTable.begin(), this->alphaTable.end(),
+ boost::mem_fn(&RealVector::clear));
+ this->alphaOffsetTable[0] = 0;
+ std::fill(this->alphaOffsetTable.begin()+1, this->alphaOffsetTable.end(),
+ -1);
+
+}
+
+
+Real GreensFunction3DRadAbs::f_alpha0(Real alpha) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+
+ const Real alpha_a_m_sigma(alpha * (a - sigma));
+ const Real hsigma_p_1(this->hsigma_p_1);
+
+ Real sin_alpha_a_m_sigma;
+ Real cos_alpha_a_m_sigma;
+ sincos(alpha_a_m_sigma, &sin_alpha_a_m_sigma, &cos_alpha_a_m_sigma);
+
+ const Real term1(alpha * sigma * cos_alpha_a_m_sigma);
+ const Real term2(hsigma_p_1 * sin_alpha_a_m_sigma);
+
+ const Real result(term1 + term2);
+
+ return result;
+}
+
+
+Real
+GreensFunction3DRadAbs::f_alpha0_aux(Real alpha) const
+{
+ const Real a(this->geta());
+ const Real sigma(this->getSigma());
+
+ const Real term1((a - sigma) * alpha);
+
+ const Real angle(this->hsigma_p_1 / (sigma * alpha));
+ const Real term2(std::atan(angle));
+
+ const Real result(term1 - term2);
+
+ return result;
+}
+
+struct f_alpha0_aux_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ const Real value;
+};
+
+static Real f_alpha0_aux_F(Real alpha, f_alpha0_aux_params const* params)
+{
+ return params->gf->f_alpha0_aux(alpha) - params->value;
+}
+
+
+Real GreensFunction3DRadAbs::alpha0_i(Integer i) const
+{
+ if (!(i >= 0))
+ {
+ throw std::out_of_range((boost::format("i >= 0 : i=%.16g") % i).str());
+ }
+
+
+ const Real a(this->geta());
+ const Real sigma(this->getSigma());
+
+
+ const Real target(i * M_PI + M_PI_2);
+ f_alpha0_aux_params params = { this, target };
+
+
+ gsl_function F =
+ { reinterpret_cast<double (*)(double, void*)>(&f_alpha0_aux_F), ¶ms};
+
+ // We know the range of the solution from - Pi/2 <= atan <= Pi/2.
+ const Real interval(M_PI / (a - sigma));
+ Real low(i * interval + std::numeric_limits<Real>::epsilon());
+ Real high((i+1) * interval);
+
+ //assert(GSL_FN_EVAL(&F, low) * GSL_FN_EVAL(&F, high) < 0.0);
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int j(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ const int status(gsl_root_test_interval(low, high, 0.0, 1e-15));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (j >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("alpha0_i: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++j;
+ }
+
+ const Real alpha(gsl_root_fsolver_root(solver));
+ gsl_root_fsolver_free(solver);
+
+ return alpha;
+}
+
+
+void
+GreensFunction3DRadAbs::updateAlphaTable0(const Real t) const
+{
+ RealVector& alphaTable_0(this->getAlphaTable(0));
+ alphaTable_0.clear();
+ alphaTable_0.reserve(MAX_ALPHA_SEQ);
+
+ const Real alpha0_0(this->alpha0_i(0));
+ alphaTable_0.push_back(alpha0_0);
+
+ const Real Dt(this->getD() * t);
+
+// const Real alpha_cutoff(sqrt((- log(TOLERANCE * 1e-2) / Dt)
+// + alpha0_0 * alpha0_0));
+ const Real alpha_cutoff(sqrt((- log(TOLERANCE * 1e-3) / Dt)));
+
+ unsigned int i(1);
+ for (;;)
+ {
+ const Real alpha0_i(this->alpha0_i(i));
+ alphaTable_0.push_back(alpha0_i);
+
+ if (alpha0_i > alpha_cutoff && i >= 10) // make at least 10 terms
+ {
+ break;
+ }
+
+ ++i;
+
+ if (i >= MAX_ALPHA_SEQ)
+ {
+ break;
+ }
+ }
+}
+
+Real GreensFunction3DRadAbs::f_alpha(Real alpha, Integer n) const
+{
+ const Real a(this->geta());
+ const Real sigma(getSigma());
+ const Real aAlpha(a * alpha);
+ const Real sigmaAlpha(getSigma() * alpha);
+ const Real hSigma(geth() * getSigma());
+ const Real realn(static_cast<Real>(n));
+
+ const Real hSigma_m_n(hSigma - realn);
+
+
+ const SphericalBesselGenerator& s(SphericalBesselGenerator::instance());
+
+ const Real js1(s.j(n, sigmaAlpha));
+ const Real ys1(s.y(n, sigmaAlpha));
+ const Real js2(s.j(n+1, sigmaAlpha));
+ const Real ys2(s.y(n+1, sigmaAlpha));
+ const Real ja( s.j(n, aAlpha));
+ const Real ya( s.y(n, aAlpha));
+
+ const Real term1((hSigma_m_n * js1 + sigmaAlpha * js2) * ya);
+ const Real term2((hSigma_m_n * ys1 + sigmaAlpha * ys2) * ja);
+
+ const Real factor(2.0 * alpha * sqrt(a * sigma) * M_1_PI);
+
+ const Real result((term1 - term2) * factor);
+
+ return result;
+}
+
+static inline const Real G(const unsigned int n, const unsigned int k)
+{
+ return factorial(n + k) * (factorial_r(k) * factorial_r(n - k));
+}
+
+
+static Real P(Integer n, Real x)
+{
+ Real result(0.0);
+
+ Real sx2(1.0);
+ Integer term1(1);
+
+ const Real x2sq_r(1.0 / pow_2(x + x));
+ const unsigned int maxm(n / 2);
+ for(unsigned int m(0); m <= maxm; ++m)
+ {
+ const Real value(term1 * sx2 * G(n, 2 * m));
+ result += value;
+
+ term1 = - term1;
+ sx2 *= x2sq_r;
+ }
+
+ return result;
+}
+
+static std::pair<Real, Real> P2(Integer n, Real x)
+{
+ Real result(0.0);
+ Real resultp(0.0);
+
+ Real sx2(1.0);
+ Integer term1(1);
+
+ const Real x2sq_r(1.0 / pow_2(x + x));
+ const unsigned int np1(n + 1);
+ const unsigned int maxm(n / 2);
+ for(unsigned int m(0); m <= maxm; ++m)
+ {
+ const Real sx2p(term1 * sx2);
+ const unsigned int m2(2 * m);
+ const Real value(sx2p * G(n, m2));
+ result += value;
+
+ const Real valuep(sx2p * G(np1, m2));
+ resultp += valuep;
+
+ term1 = - term1;
+ sx2 *= x2sq_r;
+ }
+
+ if (n % 2)
+ {
+ resultp += term1 * sx2 * G(np1, np1);
+ }
+
+
+ return std::make_pair(result, resultp);
+}
+
+
+static Real Q(Integer n, Real x)
+{
+ Real result(0.0);
+
+ Real sx2(1.0 / (x + x));
+ Integer term1(1);
+
+ const Real x2sq(sx2 * sx2);
+ const unsigned int maxm((n+1)/2); // sum_(0)^((n-1)/2)
+ for(unsigned int m(0); m < maxm; ++m)
+ {
+ const Real value(term1 * sx2 * G(n, 2 * m + 1));
+ result += value;
+
+ term1 = - term1; // (-1)^m
+ sx2 *= x2sq;
+ }
+
+ return result;
+}
+
+static std::pair<Real, Real> Q2(Integer n, Real x)
+{
+ Real result(0.0);
+ Real resultp(0.0);
+
+ Real sx2(1.0 / (x + x));
+ Integer term1(1); // (-1)^m
+
+ const Real x2sq(sx2 * sx2);
+ const unsigned int np1(n + 1);
+ const unsigned int maxm((n+1)/2); // sum_(0)^((n-1)/2)
+ for(unsigned int m(0); m < maxm; ++m)
+ {
+ const Real sx2p(term1 * sx2);
+ const unsigned int m2p1(2 * m + 1);
+ const Real value(sx2p * G(n, m2p1));
+ result += value;
+
+ const Real valuep(sx2p * G(np1, m2p1));
+ resultp += valuep;
+
+ term1 = - term1; // (-1)^m
+ sx2 *= x2sq;
+ }
+
+
+ if (!(n % 2))
+ {
+ resultp += term1 * sx2 * G(np1, np1);
+ }
+
+
+ return std::make_pair(result, resultp);
+}
+
+
+Real GreensFunction3DRadAbs::f_alpha_aux(Real alpha, Integer n) const
+{
+ if (alpha == 0.0)
+ {
+ return -1.0;
+ }
+
+ const Real a(geta());
+ const Real sigma(getSigma());
+
+ const Real aAlpha(a * alpha);
+ const Real sigmaAlpha(sigma * alpha);
+
+ const Real n_m_hSigma(n - h * sigma);
+
+ /*(a - s) u -
+ ArcTan[(P[n, a u] ((-n + h s) P[n, s u] + s u Q[1 + n, s u]) -
+ Q[n, a u] (s u P[1 + n, s u] + (n - h s) Q[n, s u]))/
+ (Q[n, a u] ((-n + h s) P[n, s u] + s u Q[1 + n, s u]) +
+ P[n, a u] (s u P[1 + n, s u] + (n - h s) Q[n, s u]))]
+ */
+
+ const Real Pa(P(n, aAlpha));
+ const Real Qa(Q(n, aAlpha));
+
+ Real Ps;
+ Real Psp;
+ // boost::tie(Ps, Psp) = P2(n, sigmaAlpha);
+ {
+ std::pair<Real,Real> res(P2(n, sigmaAlpha));
+ Ps = res.first;
+ Psp = res.second;
+ }
+
+ Real Qs;
+ Real Qsp;
+ // boost::tie(Qs, Qsp) = Q2(n, sigmaAlpha);
+ {
+ std::pair<Real,Real> res(Q2(n, sigmaAlpha));
+ Qs = res.first;
+ Qsp = res.second;
+ }
+
+ const Real n_m_hSigmaPs(n_m_hSigma * Ps);
+ const Real n_m_hSigmaQs(n_m_hSigma * Qs);
+ const Real sigmaAlphaPsp(sigmaAlpha * Psp);
+ const Real sigmaAlphaQsp(sigmaAlpha * Qsp);
+
+ const Real Qa_Pa(Qa / Pa);
+
+ const Real A(sigmaAlphaQsp - n_m_hSigmaPs);
+ const Real B(sigmaAlphaPsp + n_m_hSigmaQs);
+
+ // this form, dividing all terms by Pa, prevents overflow.
+ const Real angle((A - Qa_Pa * B) / (Qa_Pa * A + B));
+
+ const Real term1((a - sigma) * alpha);
+ const Real term2(std::atan(angle));
+
+ const Real result(term1 - term2);
+
+ return result;
+}
+
+struct f_alpha_aux_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ const Integer n;
+ const Real value;
+};
+
+static Real f_alpha_aux_F(Real alpha, f_alpha_aux_params const* params)
+{
+ return params->gf->f_alpha_aux(alpha, params->n) - params->value;
+}
+
+Real
+GreensFunction3DRadAbs::alpha_i(Integer i, Integer n,
+ gsl_root_fsolver* solver) const
+{
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ const Real target(M_PI * i + M_PI_2);
+
+ const Real factor(1.0 / (a - sigma));
+ Real low((target - M_PI_2) * factor);
+ Real high((target + M_PI_2) * factor);
+
+ f_alpha_aux_params params = { this, n, target };
+
+ gsl_function F =
+ { reinterpret_cast<double (*)(double, void*)>(&f_alpha_aux_F), ¶ms };
+
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+ unsigned int k(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ const int status(gsl_root_test_interval(low, high, 1e-6, 1e-15));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (k >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("alpha_i: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++k;
+ }
+
+ const Real alpha(gsl_root_fsolver_root(solver));
+
+ return alpha;
+}
+
+
+unsigned int
+GreensFunction3DRadAbs::alphaOffset(unsigned int n) const
+{
+ if (this->alphaOffsetTable[n] >= 0)
+ {
+ return this->alphaOffsetTable[n];
+ }
+
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ assert(this->alphaOffsetTable.size() >= n);
+ unsigned int offset(this->alphaOffsetTable[n-1]);
+
+ const Real factor(1.0 / (a - sigma));
+
+ Real target(offset * M_PI + M_PI_2);
+ // We know the range of the solution from - Pi/2 <= atan <= Pi/2.
+ const Real alphaMid(target * factor);
+ const Real alphaHalfRange(M_PI_2 * factor);
+ Real low(alphaMid - alphaHalfRange * (1.0 - 1e-3)); // avoid zero.
+ Real high(alphaMid + alphaHalfRange);
+
+
+ // Here we find the interval where the first positive root is in.
+ // We find the first pair of alpha
+ // (Pi * offset + Pi/2) +- Pi/2 / (a - sigma)
+ // where the values of f_alpha() straddle.
+ // The assumption is the interval between roots is not much
+ // smaller than Pi / (a - sigma).
+
+
+ Real lowvalue(f_alpha(low,n));
+ Real highvalue(f_alpha(high,n));
+
+ for (;;) // this can be much faster if better initial guess is given.
+ {
+
+ if (lowvalue * highvalue < 0) // low and high straddle?
+ {
+ break;
+ }
+
+ ++offset;
+ target = M_PI * offset + M_PI_2;
+ low = (target - M_PI_2) * factor;
+ high = (target + M_PI_2) * factor;
+
+ lowvalue = highvalue;
+ highvalue = f_alpha(high, n);
+ }
+
+ this->alphaOffsetTable[n] = offset;
+
+ return offset;
+}
+
+
+void
+GreensFunction3DRadAbs::updateAlphaTable(const unsigned int n,
+ const Real t) const
+{
+ if (n > this->MAX_ORDER)
+ {
+ throw std::range_error((boost::format("n >= 0 && n <= this->MAX_ORDER : n=%.16g, this->MAX_ORDER=%.16g") % n % static_cast<const unsigned int>(this->MAX_ORDER)).str());
+ }
+
+
+ if (n == 0)
+ {
+ this->updateAlphaTable0(t);
+ return;
+ }
+
+ const unsigned int offset(alphaOffset(n));
+
+ RealVector& alphaTable_n(this->getAlphaTable(n));
+ alphaTable_n.clear();
+ alphaTable_n.reserve(MAX_ALPHA_SEQ);
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+
+ const Real alphan_0(alpha_i(offset, n, solver));
+ const Real alphan_0_sq(alphan_0 * alphan_0);
+
+ alphaTable_n.push_back(alphan_0);
+
+ const Real Dt(this->getD() * t);
+
+ const Real threshold(this->TOLERANCE * 1e-2 *
+ alphan_0_sq * exp(- Dt * alphan_0_sq));
+
+ const unsigned int end(offset + MAX_ALPHA_SEQ);
+ unsigned int i(offset + 1);
+ for (;;)
+ {
+ const Real alpha_i(this->alpha_i(i, n, solver));
+
+ alphaTable_n.push_back(alpha_i);
+
+ // cutoff
+ const Real alpha_i_sq(alpha_i * alpha_i);
+ if (alpha_i_sq * exp(- Dt * alpha_i_sq) < threshold)
+ {
+ break;
+ }
+
+
+ ++i;
+
+ if (i >= end)
+ {
+ log_.info("alphaTable (%d): didn't converge. t = %.16g, %s",
+ n, t, dump().c_str());
+ break;
+ }
+ }
+
+ gsl_root_fsolver_free(solver);
+}
+
+
+
+
+Real
+GreensFunction3DRadAbs::p_0_i(Real alpha, Real r) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+ const Real h(geth());
+ const Real hsigma_p_1(this->hsigma_p_1);
+
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ Real num1;
+ {
+ const Real angle_r(alpha * (r - sigma));
+ Real sin_r;
+ Real cos_r;
+ sincos(angle_r, &sin_r, &cos_r);
+ num1 = alpha * sigma * cos_r + hsigma_p_1 * sin_r ;
+ }
+
+ const Real num2(num_r0(alpha));
+
+ const Real den(2 * M_PI * r * r0 *
+ ((a - sigma) * sigmasq * alphasq +
+ hsigma_p_1 * (a + a * h * sigma - h * sigmasq)));
+
+ const Real result(num1 * num2 / den);
+
+ return result;
+}
+
+
+Real
+GreensFunction3DRadAbs::p_survival_i(Real alpha) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+ const Real h(geth());
+ const Real hsigma_p_1(this->hsigma_p_1);
+
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ const Real angle_a(alpha * (a - sigma));
+ const Real cos_a(cos(angle_a));
+
+ const Real num1(h * sigmasq * hsigma_p_1
+ - a * (hsigma_p_1 * hsigma_p_1
+ + sigmasq * alphasq) * cos_a);
+
+ const Real num2(num_r0(alpha));
+
+ const Real den(r0 * hsigma_p_1 * alpha *
+ (- hsigma_p_1 *
+ (a + a * h * sigma - h * sigmasq)
+ + (sigma - a) * sigmasq * alphasq));
+
+ const Real result(- 2.0 * num1 * num2 / den);
+
+ return result;
+}
+
+
+Real
+GreensFunction3DRadAbs::dp_survival_i(Real alpha) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+ const Real h(geth());
+ const Real hsigma_p_1(this->hsigma_p_1);
+
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ const Real angle_a(alpha * (a - sigma));
+ const Real cos_a(cos(angle_a));
+
+ const Real num1(alpha * (h * sigmasq * hsigma_p_1
+ - (a * (hsigma_p_1 * hsigma_p_1
+ + sigmasq * alphasq)) * cos_a));
+
+ const Real num2(num_r0(alpha));
+
+ const Real den(r0 * hsigma_p_1 *
+ (- hsigma_p_1 * (a + a * h * sigma - h * sigmasq))
+ + (sigma - a) * sigmasq * alphasq);
+
+ const Real result(2.0 * getD() * num1 * num2 / den);
+
+ return result;
+}
+
+
+Real
+GreensFunction3DRadAbs::leavea_i(Real alpha) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+ const Real h(geth());
+ const Real D(getD());
+ const Real hsigma_p_1(this->hsigma_p_1);
+
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ const Real angle_a(alpha * (a - sigma));
+ const Real cos_a(cos(angle_a));
+
+ const Real num1(alpha * (hsigma_p_1 * hsigma_p_1 + sigmasq * alphasq)
+ * cos_a);
+
+ const Real num2(num_r0(alpha));
+
+ const Real den(2 * a * M_PI * r0 * hsigma_p_1 *
+ (hsigma_p_1 * (a + a * h * sigma - h * sigmasq)
+ + (a - sigma) * sigmasq * alphasq));
+
+ const Real result(D * num1 * num2 / den);
+
+ return result;
+}
+
+Real GreensFunction3DRadAbs::leaves_i(Real alpha) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+ const Real h(geth());
+ const Real D(getD());
+ const Real hsigma_p_1(this->hsigma_p_1);
+
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ const Real num(h * alpha * num_r0(alpha));
+
+ const Real den(2 * M_PI * r0 *
+ ((a - sigma) * sigmasq * alphasq +
+ hsigma_p_1 * (a + a * h * sigma - h * sigmasq)));
+
+ const Real result(- D * num / den);
+
+ return result;
+}
+
+
+Real GreensFunction3DRadAbs::p_leavea_i(Real alpha,
+ Real pleave_factor) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+
+ const Real hsigma_p_1(this->hsigma_p_1);
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ const Real angle_a(alpha * (a - sigma));
+ const Real cos_a(cos(angle_a));
+
+ const Real num1((hsigma_p_1 * hsigma_p_1 + sigmasq * alphasq) * cos_a);
+
+ const Real result(- 2.0 * a * num1 * pleave_factor / hsigma_p_1);
+
+ return result;
+}
+
+
+Real
+GreensFunction3DRadAbs::p_leaves_i(Real alpha,
+ Real pleave_factor) const
+{
+ const Real sigma(getSigma());
+ const Real h(geth());
+
+ const Real num(h * sigma * sigma);
+
+ const Real result(2.0 * num * pleave_factor);
+
+ return result;
+}
+
+Real
+GreensFunction3DRadAbs::p_survival_den(Real alpha) const
+{
+ const Real a(geta());
+ const Real sigma(getSigma());
+ const Real h(geth());
+ const Real hsigma_p_1(this->hsigma_p_1);
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ const Real den(r0 * alpha *
+ ((a - sigma) * sigmasq * alphasq +
+ hsigma_p_1 * (a + a * h * sigma - h * sigmasq)));
+
+ return den;
+}
+
+
+
+Real GreensFunction3DRadAbs::num_r0(Real alpha) const
+{
+ const Real sigma(getSigma());
+ const Real angle_r0(alpha * (r0 - sigma));
+
+ Real sin_r0;
+ Real cos_r0;
+ sincos(angle_r0, &sin_r0, &cos_r0);
+
+ const Real hsigma_p_1(this->hsigma_p_1);
+ const Real result(alpha * sigma * cos_r0 + hsigma_p_1 * sin_r0);
+
+ return result;
+}
+
+
+Real GreensFunction3DRadAbs::pleaveFactor(Real alpha) const
+{
+ return num_r0(alpha) / p_survival_den(alpha);
+}
+
+
+Real
+GreensFunction3DRadAbs::p_int_r_i(Real r, Real alpha,
+ Real num_r0) const
+{
+ const Real sigma(getSigma());
+
+ const Real angle_r(alpha * (r - sigma));
+ Real sin_r;
+ Real cos_r;
+ sincos(angle_r, &sin_r, &cos_r); // do sincos here; latency.
+
+ const Real h(geth());
+ const Real hsigma_p_1(this->hsigma_p_1);
+
+ const Real sigmasq(sigma * sigma);
+ const Real alphasq(alpha * alpha);
+
+ const Real hsigma(h * sigma);
+
+ const Real num1(alpha * (hsigma * sigma - hsigma * r * cos_r
+ - (r - sigma) * cos_r)
+ + (hsigma_p_1 + r * sigma * alphasq) * sin_r);
+
+ const Real num2(num_r0);
+
+ const Real den(r0 * alphasq *
+ ((a - sigma) * sigmasq * alphasq +
+ hsigma_p_1 * (a + a * h * sigma - h * sigmasq)));
+
+ const Real result(2 * num1 * num2 / den);
+
+ return result;
+}
+
+
+void
+GreensFunction3DRadAbs::createPsurvTable(RealVector& table) const
+{
+ const RealVector& alphaTable_0(this->getAlphaTable(0));
+
+ table.clear();
+ table.reserve(alphaTable_0.size());
+
+ std::transform(alphaTable_0.begin(), alphaTable_0.end(),
+ std::back_inserter(table),
+ boost::bind(&GreensFunction3DRadAbs::p_survival_i,
+ this, _1));
+}
+
+
+void
+GreensFunction3DRadAbs::createNum_r0Table(RealVector& table) const
+{
+ const RealVector& alphaTable_0(this->alphaTable[0]);
+
+ table.clear();
+ table.reserve(alphaTable_0.size());
+
+ std::transform(alphaTable_0.begin(), alphaTable_0.end(),
+ std::back_inserter(table),
+ boost::bind(&GreensFunction3DRadAbs::num_r0,
+ this, _1));
+}
+
+void
+GreensFunction3DRadAbs::createPleaveFactorTable(RealVector& table) const
+{
+ const RealVector& alphaTable_0(this->alphaTable[0]);
+
+ table.clear();
+ table.reserve(alphaTable_0.size());
+
+ std::transform(alphaTable_0.begin(), alphaTable_0.end(),
+ std::back_inserter(table),
+ boost::bind(&GreensFunction3DRadAbs::pleaveFactor,
+ this, _1));
+}
+
+
+void
+GreensFunction3DRadAbs::createPleavesTable(RealVector& table,
+ RealVector const& pleaveFactorTable) const
+{
+ const RealVector& alphaTable_0(this->alphaTable[0]);
+
+ assert(pleaveFactorTable.size() >= alphaTable_0.size());
+
+ table.clear();
+ table.reserve(alphaTable_0.size());
+
+ for(unsigned int i(0); i < alphaTable_0.size(); ++i)
+ {
+ const Real alpha(alphaTable_0[i]);
+ table.push_back(p_leaves_i(alpha, pleaveFactorTable[i]));
+ }
+}
+
+void
+GreensFunction3DRadAbs::createPleaveaTable(RealVector& table,
+ RealVector const& pleaveFactorTable) const
+{
+ const RealVector& alphaTable_0(this->alphaTable[0]);
+
+ assert(pleaveFactorTable.size() >= alphaTable_0.size());
+
+ table.clear();
+ table.reserve(alphaTable_0.size());
+
+ for(unsigned int i(0); i < alphaTable_0.size(); ++i)
+ {
+ const Real alpha(alphaTable_0[i]);
+ table.push_back(p_leavea_i(alpha, pleaveFactorTable[i]));
+ }
+}
+
+
+Real
+GreensFunction3DRadAbs::p_0_i_exp(unsigned int i, Real t, Real r) const
+{
+ const Real alpha(this->getAlpha0(i));
+ return std::exp(- getD() * t * alpha * alpha) * p_0_i(alpha, r);
+}
+
+
+Real
+GreensFunction3DRadAbs::p_survival_i_exp(unsigned int i, Real t) const
+{
+ const Real alpha(this->getAlpha0(i));
+ return p_survival_i_alpha(alpha, t);
+}
+
+Real
+GreensFunction3DRadAbs::p_survival_i_alpha(Real alpha, Real t) const
+{
+ return std::exp(- getD() * t * alpha * alpha) *
+ p_survival_i(alpha);
+}
+
+Real
+GreensFunction3DRadAbs::p_survival_2i_exp(unsigned int i,
+ Real t) const
+{
+ const Real Dt(getD() * t);
+ const Real alpha0(this->getAlpha0(2 * i));
+ const Real p0(std::exp(- Dt * alpha0 * alpha0) *
+ p_survival_i(alpha0));
+
+ const Real alpha1(this->getAlpha0(2 * i + 1));
+ const Real p1(std::exp(- Dt * alpha1 * alpha1) *
+ p_survival_i(alpha1));
+
+ return p0 + p1;
+}
+
+Real
+GreensFunction3DRadAbs::p_survival_i_exp_table(unsigned int i,
+ Real t,
+ RealVector const& table) const
+{
+ const Real alpha(this->getAlpha0(i));
+ return std::exp(- getD() * t * alpha * alpha) * table[i];
+}
+
+Real
+GreensFunction3DRadAbs::p_leave_i_exp_table(unsigned int i, Real t, RealVector const& table) const
+{
+ const Real alpha(getAlpha0(i));
+ return expm1(- getD() * t * alpha * alpha) * table[i];
+}
+
+
+Real
+GreensFunction3DRadAbs::dp_survival_i_exp(unsigned int i, Real t) const
+{
+ const Real alpha(this->getAlpha0(i));
+ return std::exp(- getD() * t * alpha * alpha) *
+ dp_survival_i(alpha);
+}
+
+Real
+GreensFunction3DRadAbs::leavea_i_exp(unsigned int i, Real t) const
+{
+ const Real alpha(this->getAlpha0(i));
+ return std::exp(- getD() * t * alpha * alpha) * leavea_i(alpha);
+}
+
+Real
+GreensFunction3DRadAbs::leaves_i_exp(unsigned int i, Real t) const
+{
+ const Real alpha(this->getAlpha0(i));
+
+ return std::exp(- getD() * t * alpha * alpha) * leaves_i(alpha);
+}
+
+Real
+GreensFunction3DRadAbs::p_leavea_i_exp(unsigned int i,
+ Real t) const
+{
+ const Real alpha(this->getAlpha0(i));
+ const Real num_r0(this->num_r0(alpha));
+ const Real den(this->p_survival_den(alpha));
+ return exp(- getD() * t * alpha * alpha) *
+ p_leavea_i(alpha, num_r0 / den);
+}
+
+Real
+GreensFunction3DRadAbs::p_leaves_i_exp(unsigned int i, Real t) const
+{
+ const Real alpha(this->getAlpha0(i));
+ const Real num_r0(this->num_r0(alpha));
+ const Real den(this->p_survival_den(alpha));
+ return exp(- getD() * t * alpha * alpha) *
+ p_leaves_i(alpha, num_r0 / den);
+}
+
+Real
+GreensFunction3DRadAbs::p_int_r_i_exp(unsigned int i,
+ Real t,
+ Real r) const
+{
+ const Real alpha(this->getAlpha0(i));
+
+ return std::exp(- getD() * t * alpha * alpha) *
+ p_int_r_i(r, alpha, num_r0(alpha));
+}
+
+Real
+GreensFunction3DRadAbs::p_int_r_i_exp_table(unsigned int i,
+ Real t,
+ Real r,
+ RealVector& num_r0Table) const
+{
+ const Real alpha(this->getAlpha0(i));
+ return std::exp(- getD() * t * alpha * alpha) *
+ p_int_r_i(r, alpha, num_r0(alpha));//num_r0Table[i]);
+}
+
+Real
+GreensFunction3DRadAbs::p_0(Real t, Real r) const
+{
+ const Real p(funcSum(boost::bind(&GreensFunction3DRadAbs::
+ p_0_i_exp,
+ this,
+ _1, t, r),
+ this->MAX_ALPHA_SEQ));
+ return p;
+}
+
+
+unsigned int
+GreensFunction3DRadAbs::guess_maxi(Real t) const
+{
+ const unsigned int safety(2);
+
+ if (t >= INFINITY)
+ {
+ return safety;
+ }
+
+ const Real D(this->getD());
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ const Real alpha0(this->getAlpha0(0));
+ const Real Dt(D * t);
+
+ const Real thr(exp(- Dt * alpha0 * alpha0) * this->TOLERANCE * 1e-1);
+
+ if (thr <= 0.0)
+ {
+ return this->MAX_ALPHA_SEQ;
+ }
+
+ const Real max_alpha(sqrt(alpha0 * alpha0 - log(thr) / Dt));
+
+ const unsigned int
+ maxi(safety +
+ static_cast<const unsigned int>(max_alpha * (a - sigma) / M_PI));
+
+ return std::min(maxi, static_cast<unsigned int>(this->MAX_ALPHA_SEQ));
+}
+
+
+Real GreensFunction3DRadAbs::p_survival(Real t) const
+{
+ RealVector psurvTable;
+
+ const Real p(p_survival_table(t, psurvTable));
+
+ return p;
+}
+
+Real
+GreensFunction3DRadAbs::p_survival_table(Real t, RealVector& psurvTable) const
+{
+ Real p;
+
+ const Real D(this->getD());
+ const Real sigma(getSigma());
+ const Real a(this->geta());
+
+ const Real distToa(a - r0);
+ const Real distTos(r0 - sigma);
+
+ const Real H(6.0); // a fairly strict criterion for safety.
+ const Real maxDist(H * sqrt(6.0 * D * t));
+
+ if (distToa > maxDist)
+ {
+ if (distTos > maxDist) // far from anything; it'll survive.
+ {
+ p = 1.0;
+ }
+ else // close only to s, ignore a
+ {
+ const Real sigma(this->getSigma());
+ const Real kf(this->getkf());
+ p = p_survival_irr(t, r0, kf, D, sigma);
+ }
+ }
+ else
+ {
+ if (distTos > maxDist) // close only to a.
+ {
+ p = p_survival_nocollision(t, r0, D, a);
+ }
+ else // close to both boundaries. do the normal calculation.
+ {
+ const unsigned int maxi(guess_maxi(t));
+
+ if (psurvTable.size() < maxi + 1)
+ {
+ IGNORE_RETURN getAlpha0(maxi); // this updates the table
+ this->createPsurvTable(psurvTable);
+ }
+
+ p = funcSum_all(boost::bind(&GreensFunction3DRadAbs::
+ p_survival_i_exp_table,
+ this,
+ _1, t, psurvTable),
+ maxi);
+ }
+ }
+
+ return p;
+}
+
+Real
+GreensFunction3DRadAbs::p_leave_table(Real t, RealVector const& table) const
+{
+ return funcSum(
+ boost::bind(&GreensFunction3DRadAbs::p_leave_i_exp_table,
+ this, _1, t, table),
+ table.size());
+}
+
+
+Real GreensFunction3DRadAbs::dp_survival(Real t) const
+{
+ return funcSum(
+ boost::bind(&GreensFunction3DRadAbs::dp_survival_i_exp,
+ this, _1, t),
+ MAX_ALPHA_SEQ);
+}
+
+
+Real GreensFunction3DRadAbs::leaves(Real t) const
+{
+ return funcSum(
+ boost::bind(&GreensFunction3DRadAbs::leaves_i_exp,
+ this, _1, t),
+ MAX_ALPHA_SEQ);
+}
+
+Real GreensFunction3DRadAbs::leavea(Real t) const
+{
+ return funcSum(
+ boost::bind(&GreensFunction3DRadAbs::leavea_i_exp,
+ this, _1, t),
+ MAX_ALPHA_SEQ);
+}
+
+Real GreensFunction3DRadAbs::p_leaves(Real t) const
+{
+ return funcSum_all(
+ boost::bind(&GreensFunction3DRadAbs::p_leaves_i_exp,
+ this, _1, t),
+ guess_maxi(t));
+}
+
+Real GreensFunction3DRadAbs::p_leavea(Real t) const
+{
+ return funcSum_all(
+ boost::bind(&GreensFunction3DRadAbs::p_leavea_i_exp,
+ this, _1, t),
+ guess_maxi(t));
+}
+
+Real GreensFunction3DRadAbs::p_int_r(Real r, Real t) const
+{
+ return funcSum(
+ boost::bind(&GreensFunction3DRadAbs::p_int_r_i_exp,
+ this, _1, t, r),
+ MAX_ALPHA_SEQ);
+}
+
+Real GreensFunction3DRadAbs::p_int_r_table(Real r, Real t, RealVector const& num_r0Table) const
+{
+ return funcSum(
+ boost::bind(&GreensFunction3DRadAbs::p_int_r_i_exp_table,
+ this, _1, t, r, num_r0Table), num_r0Table.size());
+}
+
+struct p_survival_table_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ GreensFunction3DRadAbs::RealVector& table;
+ const Real rnd;
+};
+
+Real p_survival_table_F(Real t, p_survival_table_params const* params)
+{
+ return params->rnd - params->gf->p_survival_table(t, params->table);
+}
+
+struct p_survival_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ const Real rnd;
+};
+
+// static Real p_survival_F(Real t, p_survival_params const* params)
+// {
+// return params->rnd - params->gf->p_survival(t);
+// }
+
+struct p_survival_2i_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ const Real t;
+};
+
+// static Real p_survival_2i_F(Real ri, p_survival_2i_params const* params)
+// {
+// return params->gf->p_survival_2i_exp(static_cast<unsigned int>(ri),
+// params->t);
+// }
+
+struct p_survival_i_alpha_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ const Real t;
+};
+
+// static Real p_survival_i_alpha_F(Real alpha,
+// p_survival_i_alpha_params const* params)
+// {
+// return params->gf->p_survival_i_alpha(alpha, params->t);
+// }
+
+struct p_leave_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ GreensFunction3DRadAbs::RealVector const& table;
+ const Real rnd;
+};
+
+Real p_leave_F(Real t, p_leave_params const* params)
+{
+ return - params->gf->p_leave_table(t, params->table) - params->rnd;
+}
+
+struct p_int_r_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ const Real t;
+ const Real rnd;
+};
+
+
+static Real p_int_r_F(Real r, p_int_r_params const* params)
+{
+ return params->gf->p_int_r(r, params->t) - params->rnd;
+}
+
+Real GreensFunction3DRadAbs::drawTime(Real rnd) const
+{
+ const Real D(this->getD());
+ const Real sigma(this->getSigma());
+ const Real kf(this->getkf());
+ const Real a(this->geta());
+
+ if (!(rnd < 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd < 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= sigma && r0 <= a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 <= a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+
+ if (r0 == a || a == sigma)
+ {
+ return 0.0;
+ }
+
+ Real t_guess;
+ Real dist;
+
+ if (kf != 0)
+ {
+ dist = std::min(a - r0, r0 - sigma);
+ }
+ else
+ {
+ dist = a - r0;
+ }
+
+ t_guess = dist * dist / (6.0 * D);
+ t_guess *= .1;
+
+ const Real minT(std::min(sigma * sigma / D * this->MIN_T_FACTOR,
+ t_guess * 1e-6));
+
+ RealVector psurvTable;
+
+ p_survival_table_params params = { this, psurvTable, rnd };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>(&p_survival_table_F),
+ ¶ms
+ };
+
+ Real low(t_guess);
+ Real high(t_guess);
+
+ // adjust high and low to make sure that f(low) and f(high) straddle.
+ const Real value(GSL_FN_EVAL(&F, t_guess));
+ if (value < 0.0)
+ {
+ high *= 10;
+ for (;;)
+ {
+ const Real high_value(GSL_FN_EVAL(&F, high));
+
+ if (high_value >= 0.0)
+ {
+ break;
+ }
+
+ if (fabs(high) >= 1e10)
+ {
+ throw std::runtime_error(
+ (boost::format(
+ "couldn't adjust high. F(%.16g) = %.16g; r0 = %.16g, %s") %
+ high % GSL_FN_EVAL(&F, high) % r0 % dump()).str());
+ }
+
+ high *= 10;
+ }
+ }
+ else
+ {
+ Real low_value_prev(value);
+ low *= .1;
+
+ for (;;)
+ {
+
+ const Real low_value(GSL_FN_EVAL(&F, low));
+
+ if (low_value <= 0.0)
+ {
+ break;
+ }
+
+ // FIXME:
+ if (fabs(low) <= minT ||
+ fabs(low_value - low_value_prev) < TOLERANCE)
+ {
+ log_.info("couldn't adjust low. F(%.16g) = %.16g; r0 = %.16g, %s",
+ low, GSL_FN_EVAL(&F, low), r0,
+ dump().c_str());
+ log_.info("returning %.16g", low);
+ return low;
+ }
+ low_value_prev = low_value;
+
+ low *= .1;
+ }
+ }
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+
+ const Real t(findRoot(F, solver, low, high, 0.0,
+ TOLERANCE, "drawTime"));
+
+ gsl_root_fsolver_free(solver);
+
+ return t;
+}
+
+GreensFunction3DRadAbs::EventKind
+GreensFunction3DRadAbs::drawEventType(Real rnd, Real t) const
+{
+ const Real D(this->getD());
+ const Real sigma(this->getSigma());
+ const Real kf(this->getkf());
+ const Real a(this->geta());
+
+ if (!(rnd < 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd < 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= sigma && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 < a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+ if (!(t > 0.0))
+ {
+ throw std::invalid_argument((boost::format("t > 0.0 : t=%.16g") % t).str());
+ }
+
+
+ if (kf == 0)
+ {
+ return IV_ESCAPE;
+ }
+
+ // First, check if r0 is close only either to a or sigma relative
+ // to Dt. In such cases, the event type is always IV_ESCAPE or
+ // IV_REACTION, respectively. This avoids numerical instability in
+ // calculating leavea() and/or leaves().
+
+ // Here, use a rather large threshold for safety.
+ const unsigned int H(6);
+ const Real max_dist(H * sqrt(6.0 * D * t));
+ const Real a_dist(a - r0);
+ const Real s_dist(r0 - sigma);
+
+
+ if (a_dist > max_dist)
+ {
+ if (s_dist < max_dist)
+ {
+ return IV_REACTION;
+ }
+ }
+ else // a_dist < max_dist
+ {
+ if (s_dist > max_dist)
+ {
+ return IV_ESCAPE;
+ }
+ }
+
+ const Real reaction(leaves(t) * 4.0 * M_PI * sigma * sigma);
+ const Real escape(leavea(t) * 4.0 * M_PI * a * a);
+ const Real value(reaction / (reaction + escape));
+
+ if (rnd <= value)
+ {
+ return IV_REACTION; // leaves
+ }
+ else
+ {
+ return IV_ESCAPE; // leavea
+ }
+}
+
+Real
+GreensFunction3DRadAbs::drawPleavea(gsl_function const& F,
+ gsl_root_fsolver* solver,
+ Real t_guess,
+ RealVector& pleaveFactorTable,
+ RealVector& pleaveaTable) const
+{
+ const Real minT(1e-12);
+
+ Real low(t_guess);
+ Real high(t_guess);
+
+ // adjust high and low to make sure that f(low) and f(high) straddle.
+ const Real value(GSL_FN_EVAL(&F, t_guess));
+ if (value < 0.0)
+ {
+ high *= 10;
+ for (;;)
+ {
+ const Real high_value(GSL_FN_EVAL(&F, high));
+
+ if (high_value >= 0.0)
+ {
+ break;
+ }
+
+ if (fabs(high) >= 1e10)
+ {
+ throw std::runtime_error(
+ (boost::format(
+ "couldn't adjust high. Fa(%.16g) = %.16g; r0 = %.16g, %s") %
+ high % GSL_FN_EVAL(&F, high) % r0 % dump()).str());
+ }
+
+ log_.info("drawTime2: adjusting high: %.16g Fa = %.16g", high, high_value);
+ high *= 10;
+ }
+ }
+ else
+ {
+ Real low_value_prev(value);
+ low *= .1;
+
+ for (;;)
+ {
+ this->updateAlphaTable0(low);
+ this->createPleaveFactorTable(pleaveFactorTable);
+ this->createPleaveaTable(pleaveaTable, pleaveFactorTable);
+
+
+ const Real low_value(GSL_FN_EVAL(&F, low));
+
+ if (low_value <= 0.0)
+ {
+ break;
+ }
+
+ // FIXME:
+ if (fabs(low) <= minT ||
+ fabs(low_value - low_value_prev) < TOLERANCE)
+ {
+ log_.info("couldn't adjust low. Fa(%.16g) = %.16g; r0 = %.16g, %s",
+ low, GSL_FN_EVAL(&F, low), r0, dump().c_str());
+ log_.info("returning %.16g", minT);
+ return minT;
+ }
+ low_value_prev = low_value;
+
+ log_.info("drawTime2: adjusting low: %.16g, Fa = %.16g", low, low_value);
+ low *= .1;
+ }
+ }
+
+ const Real t(findRoot(F, solver, low, high, 0.,
+ this->TOLERANCE, "drawTime2: a"));
+
+ return t;
+}
+
+
+Real
+GreensFunction3DRadAbs::drawPleaves(gsl_function const& F,
+ gsl_root_fsolver* solver,
+ Real t_guess,
+ RealVector& pleaveFactorTable,
+ RealVector& pleavesTable) const
+{
+ const Real minT(1e-12);
+
+ Real low(t_guess);
+ Real high(t_guess);
+
+ // adjust high and low to make sure that f(low) and f(high) straddle.
+ const Real value(GSL_FN_EVAL(&F, t_guess));
+ if (value < 0.0)
+ {
+ high *= 10;
+ for (;;)
+ {
+ const Real high_value(GSL_FN_EVAL(&F, high));
+
+ if (high_value >= 0.0)
+ {
+ break;
+ }
+
+ if (fabs(high) >= 1e10)
+ {
+ throw std::runtime_error(
+ (boost::format(
+ "couldn't adjust high. Fs(%.16g) = %.16g; r0 = %.16g, %s") %
+ high % GSL_FN_EVAL(&F, high) % r0 % dump()).str());
+ }
+
+ log_.info("drawTime2: adjusting high: %.16g Fs = %.16g",
+ high, high_value);
+ high *= 10;
+ }
+ }
+ else
+ {
+ // Real low_value_prev(value);
+ low *= .1;
+
+ for (;;)
+ {
+ this->updateAlphaTable0(low);
+ this->createPleaveFactorTable(pleaveFactorTable);
+ this->createPleavesTable(pleavesTable, pleaveFactorTable);
+
+ const Real low_value(GSL_FN_EVAL(&F, low));
+
+ if (low_value <= 0.0)
+ {
+ break;
+ }
+
+ // FIXME:
+ // if (fabs(low) <= minT
+ // || fabs(low_value - low_value_prev) < TOLERANCE)
+ if (fabs(low) <= minT)
+ {
+ log_.info("couldn't adjust low. returning minT (=%.16g);"
+ "Fs(%.16g) = %.16g; r0 = %.16g, %s",
+ minT, low, GSL_FN_EVAL(&F, low), r0, dump().c_str());
+ return minT;
+ }
+ // low_value_prev = low_value;
+
+ log_.info("drawTime2: adjusting low: %.16g, Fs = %.16g", low, low_value);
+ low *= .1;
+ }
+ }
+
+ const Real t(findRoot(F, solver, low, high, 0., this->TOLERANCE,
+ "drawTime2: s"));
+
+ return t;
+}
+
+
+
+
+Real GreensFunction3DRadAbs::drawR(Real rnd, Real t) const
+{
+ const Real D(this->getD());
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ if (!(rnd < 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd < 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= sigma && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 < a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+
+ if (t == 0.0)
+ {
+ return r0;
+ }
+
+ const Real psurv(p_survival(t));
+
+// RealVector num_r0Table;
+// createNum_r0Table(num_r0Table, r0);
+
+ p_int_r_params params = { this, t, /*num_r0Table,*/ rnd * psurv };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>(&p_int_r_F),
+ ¶ms
+ };
+
+
+ // adjust low and high starting from r0.
+ // this is necessary to avoid root finding in the long tails where
+ // numerics can be unstable.
+
+ Real low(r0);
+ Real high(r0);
+
+ const Real sqrt6Dt(sqrt(6.0 * D * t));
+ if (GSL_FN_EVAL(&F, r0) < 0.0)
+ {
+ // low = r0
+ unsigned int H(3);
+
+ for (;;)
+ {
+ high = r0 + H * sqrt6Dt;
+ if (high > a)
+ {
+ if (GSL_FN_EVAL(&F, a) < 0.0)
+ {
+ log_.info("drawR: p_int_r(a) < 0.0. returning a");
+ return a;
+ }
+
+ high = a;
+ break;
+ }
+
+ const Real value(GSL_FN_EVAL(&F, high));
+ if (value > 0.0)
+ {
+ break;
+ }
+
+ ++H;
+ }
+
+ }
+ else
+ {
+ // high = r0
+ unsigned int H(3);
+
+ for (;;)
+ {
+ low = r0 - H * sqrt6Dt;
+ if (low < sigma)
+ {
+ if (GSL_FN_EVAL(&F, sigma) > 0.0)
+ {
+ log_.info("drawR: p_int_r(sigma) > 0.0. returning sigma");
+ return sigma;
+ }
+
+ low = sigma;
+ break;
+ }
+
+ const Real value(GSL_FN_EVAL(&F, low));
+ if (value < 0.0)
+ {
+ break;
+ }
+
+ ++H;
+ }
+ }
+
+
+ // root finding by iteration.
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ const int status(gsl_root_test_interval(low, high, 1e-15,
+ this->TOLERANCE));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawR: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ const Real r(gsl_root_fsolver_root(solver));
+ gsl_root_fsolver_free(solver);
+
+ return r;
+}
+
+
+
+
+Real GreensFunction3DRadAbs::p_n_alpha(unsigned int i, unsigned int n,
+ Real r, Real t) const
+{
+ const Real sigma(this->getSigma());
+ const Real h(this->geth());
+ const Real a(this->geta());
+
+ const Real mDt(- this->getD() * t);
+
+ const Real alpha(this->getAlpha(n, i));
+ const Real alphasq(alpha * alpha);
+
+ const Real aAlpha(a * alpha);
+ const Real sigmaAlpha(sigma * alpha);
+ const Real hSigma(geth() * getSigma());
+ const Real realn(static_cast<Real>(n));
+ const Real hSigma_m_n(hSigma - realn);
+
+ const Real term1(alphasq * alphasq * exp(mDt * alphasq));
+
+
+ const SphericalBesselGenerator& s(SphericalBesselGenerator::instance());
+
+ const Real js1(s.j(n, sigmaAlpha));
+ const Real js2(s.j(n+1, sigmaAlpha));
+ const Real ja( s.j(n, aAlpha));
+ const Real ya( s.y(n, aAlpha));
+ const Real jr( s.j(n, r * alpha));
+ const Real yr( s.y(n, r * alpha));
+ const Real jr0(s.j(n, r0 * alpha));
+ const Real yr0(s.y(n, r0 * alpha));
+
+ const Real J(hSigma_m_n * js1 + sigmaAlpha * js2);
+ const Real Jsq(J * J);
+
+ const Real JY1(ja * yr - ya * jr);
+ const Real JY2(ja * yr0 - ya * jr0);
+
+ const Real num(Jsq * JY1 * JY2);
+
+ const Real den1(a * (realn + realn * realn -
+ sigma * (h + h * h * sigma + sigma * alphasq))
+ * ja * ja);
+
+ const Real den2(sigma * Jsq);
+
+ const Real den(den1 + den2);
+
+ const Real result(term1 * num / den);
+
+ return result;
+}
+
+
+
+Real
+GreensFunction3DRadAbs::p_n(Integer n, Real r, Real t, Real max_alpha) const
+{
+ const unsigned int min_i(2);
+
+ Real p(0.0);
+
+ Integer i(0);
+ for (;;)
+ {
+ const Real alpha(getAlpha(n,i));
+
+ const Real p_i(p_n_alpha(i, n, r, t));
+ p += p_i;
+
+ if(alpha >= max_alpha && i >= min_i)
+ {
+ break;
+ }
+
+ if(i == MAX_ALPHA_SEQ)
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ return p;
+}
+
+void
+GreensFunction3DRadAbs::makep_nTable(RealVector& p_nTable,
+ Real r, Real t) const
+{
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ p_nTable.clear();
+
+ const Real factor(a * sigma / (M_PI * 2));
+
+ const Real Dt(this->getD() * t);
+ const Real alpha00(this->getAlpha(0, 0));
+
+ const Real max_alpha(sqrt(alpha00 * alpha00 -
+ log(THETA_TOLERANCE * 1e-1) / Dt));
+
+
+ const Real p_0(this->p_n(0, r, t, max_alpha) * factor);
+
+ p_nTable.push_back(p_0);
+
+ if(p_0 == 0)
+ {
+ return;
+ }
+
+ const Real threshold(fabs(THETA_TOLERANCE * p_0));
+
+ Real p_n_prev_abs(fabs(p_0));
+ unsigned int n(1);
+ for (;;)
+ {
+ if(getAlpha(n, 0) >= max_alpha)
+ {
+ break;
+ }
+
+ Real p_n(this->p_n(n, r, t, max_alpha) * factor);
+
+ p_nTable.push_back(p_n);
+ const Real p_n_abs(fabs(p_n));
+ // truncate when converged enough.
+ if(p_n_abs < threshold &&
+ p_n_prev_abs < threshold &&
+ p_n_abs <= p_n_prev_abs)
+ {
+ break;
+ }
+
+ if (n >= this->MAX_ORDER)
+ {
+ break;
+ }
+
+ ++n;
+ p_n_prev_abs = p_n_abs;
+ }
+}
+
+
+Real
+GreensFunction3DRadAbs::dp_n_alpha_at_a(unsigned int i, unsigned int n,
+ Real t) const
+{
+ const Real sigma(this->getSigma());
+ const Real h(this->geth());
+ const Real a(this->geta());
+
+ const Real mDt(- this->getD() * t);
+ const Real alpha(this->getAlpha(n, i));
+
+ const Real alphasq(alpha * alpha);
+
+ const Real aAlpha(a * alpha);
+ const Real sigmaAlpha(sigma * alpha);
+ const Real hSigma(geth() * getSigma());
+ const Real realn(static_cast<Real>(n));
+ const Real hSigma_m_n(hSigma - realn);
+
+ const Real term1(alphasq * alpha * exp(mDt * alphasq));
+
+ const SphericalBesselGenerator& s(SphericalBesselGenerator::instance());
+
+ const Real js1(s.j(n, sigmaAlpha));
+ const Real js2(s.j(n+1, sigmaAlpha));
+ const Real ja( s.j(n, aAlpha));
+ const Real ya( s.y(n, aAlpha));
+ const Real jr0(s.j(n, r0 * alpha));
+ const Real yr0(s.y(n, r0 * alpha));
+
+ const Real J(hSigma_m_n * js1 + sigmaAlpha * js2);
+ const Real Jsq(J * J);
+
+ const Real JY(- jr0 * ya + ja * yr0);
+
+ const Real num(Jsq * JY);
+
+ const Real den1(a * (realn + realn * realn -
+ sigma * (h + h * h * sigma + sigma * alphasq))
+ * ja * ja);
+
+ const Real den2(sigma * Jsq);
+
+ const Real den(den1 + den2);
+
+ const Real result(term1 * num / den);
+
+ return result;
+}
+
+Real
+GreensFunction3DRadAbs::dp_n_at_a(Integer n, Real t,
+ Real max_alpha) const
+{
+ const unsigned int min_i(2);
+
+ Real p(0.0);
+
+ Integer i(0);
+ for (;;)
+ {
+ const Real alpha(getAlpha(n,i));
+
+ const Real p_i(dp_n_alpha_at_a(i, n, t));
+
+ p += p_i;
+
+ if(alpha >= max_alpha && i >= min_i)
+ {
+ break;
+ }
+
+ if(i == MAX_ALPHA_SEQ)
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ return p;
+}
+
+
+void
+GreensFunction3DRadAbs::makedp_n_at_aTable(RealVector& p_nTable,
+ Real t) const
+{
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ p_nTable.clear();
+
+ const Real factor(this->getD() * sigma / (a * M_PI * 2));
+
+ const Real Dt(this->getD() * t);
+ const Real alpha00(this->getAlpha(0, 0));
+
+ const Real max_alpha(sqrt(Dt * alpha00 * alpha00 -
+ log(THETA_TOLERANCE * 1e-1) / Dt));
+
+
+ const Real p_0(this->dp_n_at_a(0, t, max_alpha) * factor);
+
+ p_nTable.push_back(p_0);
+
+ if(p_0 == 0)
+ {
+ return;
+ }
+
+ const Real threshold(fabs(THETA_TOLERANCE * p_0));
+
+ Real p_n_prev_abs(fabs(p_0));
+ unsigned int n(1);
+ for (;;)
+ {
+ if(getAlpha(n, 0) >= max_alpha)
+ {
+ break;
+ }
+
+ Real p_n(this->dp_n_at_a(n, t, max_alpha) * factor);
+
+ p_nTable.push_back(p_n);
+
+ const Real p_n_abs(fabs(p_n));
+ // truncate when converged enough.
+ if(p_n_abs < threshold &&
+ p_n_prev_abs < threshold &&
+ p_n_abs <= p_n_prev_abs)
+ {
+ break;
+ }
+
+ if (n >= this->MAX_ORDER)
+ {
+ break;
+ }
+
+ ++n;
+ p_n_prev_abs = p_n_abs;
+ }
+
+}
+
+Real
+GreensFunction3DRadAbs::p_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+ // r \in (sigma, a); not defined at r == sigma and r == a.
+ if (!(r >= sigma && r < a))
+ {
+ throw std::invalid_argument((boost::format("r >= sigma && r < a : r=%.16g, sigma=%.16g, a=%.16g") % r % sigma % a).str());
+ }
+
+ if (!(r0 >= sigma && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 < a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ makep_nTable(p_nTable, r, t);
+
+ const Real p(p_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+Real GreensFunction3DRadAbs::dp_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+
+ // r \in [ sigma, a ] ; unlike p_theta,
+ // defined at r == sigma and r == a.
+ if (!(r >= sigma && r <= a))
+ {
+ throw std::invalid_argument((boost::format("r >= sigma && r <= a : r=%.16g, sigma=%.16g, a=%.16g") % r % sigma % a).str());
+ }
+
+ if (!(r0 >= sigma && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 < a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ makedp_n_at_aTable(p_nTable, t);
+
+ const Real p(p_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+
+static Real
+p_theta_n(unsigned int n,
+ GreensFunction3DRadAbs::RealVector const& p_nTable,
+ GreensFunction3DRadAbs::RealVector const& lgndTable)
+{
+ return p_nTable[n] * lgndTable[n] * (2 * n + 1);
+}
+
+Real
+GreensFunction3DRadAbs::p_theta_table(Real theta, Real r,
+ Real t,
+ RealVector const& p_nTable) const
+{
+ const unsigned int tableSize(p_nTable.size());
+
+ Real sin_theta;
+ Real cos_theta;
+ sincos(theta, &sin_theta, &cos_theta);
+
+ RealVector lgndTable(tableSize);
+ gsl_sf_legendre_Pl_array(tableSize-1, cos_theta, &lgndTable[0]);
+
+ return funcSum_all(
+ boost::bind(&p_theta_n, _1, p_nTable, lgndTable),
+ tableSize) * sin_theta;
+}
+
+void
+GreensFunction3DRadAbs::
+make_p_thetaTable(RealVector& pTable,
+ Real r,
+ Real t,
+ unsigned int n,
+ RealVector const& p_nTable) const
+{
+ const Real thetaStep(M_PI / n);
+
+ pTable.push_back(0.0);
+
+ Real p_prev(0.0);
+ unsigned int i(1);
+ for (;;)
+ {
+ const Real theta(thetaStep * i);
+
+ Real p(this->p_theta_table(theta, r, t, p_nTable));
+
+ if (p < 0.0)
+ {
+ log_.info("drawTheta: p<0 %.16g", p);
+ p = 0.0;
+ }
+
+ const Real value((p_prev + p) * 0.5);
+ pTable.push_back(*(pTable.end() - 1) + value);
+
+ if (/* value < pTable[i] * std::numeric_limits<Real>::epsilon() || */
+ i >= n - 1)
+ {
+ break; // pTable is valid in [0,i].
+ }
+
+ p_prev = p;
+ ++i;
+ }
+
+}
+
+
+Real
+GreensFunction3DRadAbs::ip_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+ // r \in (sigma, a)
+ if (!(r >= sigma && r < a))
+ {
+ throw std::invalid_argument((boost::format("r >= sigma && r < a : r=%.16g, sigma=%.16g, a=%.16g") % r % sigma % a).str());
+ }
+
+ if (!(r0 >= sigma && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 < a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0 || theta == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ makep_nTable(p_nTable, r, t);
+
+ const Real p(ip_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+
+Real
+GreensFunction3DRadAbs::idp_theta(Real theta, Real r, Real t) const
+{
+ {
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ if (!(theta >= 0.0 && theta <= M_PI))
+ {
+ throw std::invalid_argument((boost::format("theta >= 0.0 && theta <= M_PI : theta=%.16g, M_PI=%.16g") % theta % M_PI).str());
+ }
+
+ // r \in [ sigma, a ]
+ if (!(r >= sigma && r <= a))
+ {
+ throw std::invalid_argument((boost::format("r >= sigma && r <= a : r=%.16g, sigma=%.16g, a=%.16g") % r % sigma % a).str());
+ }
+
+ if (!(r0 >= sigma && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 < a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+ }
+
+ if (t == 0.0 || theta == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector p_nTable;
+
+ makedp_n_at_aTable(p_nTable, t);
+
+ const Real p(ip_theta_table(theta, r, t, p_nTable));
+
+ return p;
+}
+
+static Real
+ip_theta_n(unsigned int n,
+ GreensFunction3DRadAbs::RealVector const& p_nTable,
+ GreensFunction3DRadAbs::RealVector const& lgndTable1)
+{
+ // lgndTable1 is offset by 1; lgndTable1[0] is for n=-1.
+
+ const Real lgnd_n_m1(lgndTable1[n]); // n-1
+ const Real lgnd_n_p1(lgndTable1[n+2]); // n+1
+
+ // the term (1 + 2 n) is canceled out.
+ return p_nTable[n] * (lgnd_n_m1 - lgnd_n_p1);
+}
+
+
+Real
+GreensFunction3DRadAbs::ip_theta_table(Real theta, Real r,
+ Real t, RealVector const& p_nTable) const
+{
+ const unsigned int tableSize(p_nTable.size());
+
+ const Real cos_theta(cos(theta));
+
+ // LgndTable is offset by 1 to incorporate the n=-1 case.
+ // For ex: LgndTable[0] is for n=-1, lgndTable[1] is for n=0 ...
+
+ RealVector lgndTable(tableSize + 2);
+ lgndTable[0] = 1.0; // n = -1
+ gsl_sf_legendre_Pl_array(tableSize, cos_theta, &lgndTable[1]);
+
+ return funcSum_all(
+ boost::bind(&ip_theta_n, _1, p_nTable, lgndTable),
+ tableSize);
+}
+
+struct GreensFunction3DRadAbs::ip_theta_params
+{
+ GreensFunction3DRadAbs const* const gf;
+ const Real r;
+ const Real t;
+ RealVector const& p_nTable;
+ const Real value;
+};
+
+Real GreensFunction3DRadAbs::ip_theta_F(Real theta, ip_theta_params const* params)
+{
+ const GreensFunction3DRadAbs* const gf(params->gf);
+ const Real r(params->r);
+ const Real t(params->t);
+ RealVector const& p_nTable(params->p_nTable);
+ const Real value(params->value);
+
+ return gf->ip_theta_table(theta, r, t, p_nTable) - value;
+}
+
+Real
+GreensFunction3DRadAbs::drawTheta(Real rnd, Real r, Real t) const
+{
+ Real theta;
+
+ const Real sigma(this->getSigma());
+ const Real a(this->geta());
+
+ // input parameter range checks.
+ if (!(rnd < 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd < 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= sigma && r0 < a))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma && r0 < a : r0=%.16g, sigma=%.16g, a=%.16g") % r0 % sigma % a).str());
+ }
+
+ if (!(r >= sigma))
+ {
+ throw std::invalid_argument((boost::format("r >= sigma : r=%.16g, sigma=%.16g") % r % sigma).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+
+ // t == 0 means no move.
+ if (t == 0.0)
+ {
+ return 0.0;
+ }
+
+ const Real high(M_PI);
+
+ RealVector p_nTable;
+
+ if (r >= geta())
+ {
+ //puts("dp");
+ makedp_n_at_aTable(p_nTable, t);
+ }
+ else
+ {
+ makep_nTable(p_nTable, r, t);
+ }
+
+ const Real ip_theta_pi(ip_theta_table(high, r, t, p_nTable));
+
+ ip_theta_params params = { this, r, t, p_nTable, rnd * ip_theta_pi };
+
+ gsl_function F =
+ { reinterpret_cast<double (*)(double, void*)>(&ip_theta_F), ¶ms };
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, 0.0, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ const Real low(gsl_root_fsolver_x_lower(solver));
+ const Real high(gsl_root_fsolver_x_upper(solver));
+ const int status(gsl_root_test_interval(low, high, 1e-11,
+ THETA_TOLERANCE));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawTheta: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ theta = gsl_root_fsolver_root(solver);
+ gsl_root_fsolver_free(solver);
+
+ return theta;
+}
+
+
+//
+// debug
+//
+
+std::string GreensFunction3DRadAbs::dump() const
+{
+ std::ostringstream ss;
+ ss << "D = " << this->getD() << ", r0 = " << this->getr0() <<
+ ", sigma = " << this->getSigma() <<
+ ", a = " << this->geta() <<
+ ", kf = " << this->getkf() <<
+ ", h = " << this->geth() << std::endl;
+ return ss.str();
+}
+
+Logger& GreensFunction3DRadAbs::log_(
+ Logger::get_logger("GreensFunction3DRadAbs"));
diff --git a/ecell4/egfrd/GreensFunction3DRadAbs.hpp b/ecell4/egfrd/GreensFunction3DRadAbs.hpp
new file mode 100644
index 0000000..d5e0193
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DRadAbs.hpp
@@ -0,0 +1,298 @@
+#if !defined( __FIRSTPASSAGEPAIRGREENSFUNCTION_HPP )
+#define __FIRSTPASSAGEPAIRGREENSFUNCTION_HPP
+
+#include <vector>
+#include <boost/array.hpp>
+
+#include <gsl/gsl_roots.h>
+
+#include "Logger.hpp"
+
+#include "GreensFunction3DRadAbsBase.hpp"
+
+class GreensFunction3DRadAbs: public GreensFunction3DRadAbsBase
+{
+public:
+ typedef std::vector<Real> RealVector;
+
+private:
+ // Error tolerance used by default.
+ static const Real TOLERANCE;
+
+ // SphericalBesselGenerator's accuracy, used by some
+ // theta-related calculations.
+ static const Real THETA_TOLERANCE;
+
+ static const Real MIN_T_FACTOR;
+
+ static const unsigned int MAX_ORDER = 50;
+ static const unsigned int MAX_ALPHA_SEQ = 2000;
+
+public:
+
+ GreensFunction3DRadAbs(Real D, Real kf, Real r0, Real Sigma, Real a);
+
+ virtual ~GreensFunction3DRadAbs();
+
+ Real geth() const
+ {
+ return this->h;
+ }
+
+ Real geta() const
+ {
+ return this->a;
+ }
+
+ Real getr0() const
+ {
+ return this->r0;
+ }
+
+ virtual Real drawTime(Real rnd) const;
+
+ std::pair<Real, EventKind>
+ drawTime2(Real rnd1, Real rnd2) const;
+
+ virtual EventKind drawEventType(Real rnd, Real t) const;
+
+ virtual Real drawR(Real rnd, Real t) const;
+
+ virtual Real drawTheta(Real rnd, Real r, Real t) const;
+
+ Real f_alpha0(Real alpha) const;
+ Real f_alpha0_aux(Real alpha) const;
+
+ Real f_alpha(Real alpha, Integer n) const;
+ Real f_alpha_aux(Real alpha, Integer n) const;
+
+ Real p_0(Real t, Real r) const;
+
+ Real p_survival(Real t) const;
+
+ Real p_survival_table(Real t, RealVector& table) const;
+
+ Real p_leave_table(Real t, RealVector const& table) const;
+
+
+ Real dp_survival(Real t) const;
+
+ Real leaves(Real t) const;
+
+ Real leavea(Real t) const;
+
+ Real p_leaves(Real t) const;
+
+ Real p_leavea(Real t) const;
+
+ Real p_int_r(Real r, Real t) const;
+
+ Real p_theta(Real theta, Real r, Real t) const;
+
+ Real ip_theta(Real theta, Real r, Real t) const;
+
+ Real dp_theta(Real theta, Real r, Real t) const;
+
+ Real idp_theta(Real theta, Real r, Real t) const;
+
+ Real p_n(Integer n, Real r, Real t, Real max_alpha) const;
+
+ Real dp_n_at_a(Integer n, Real t, Real max_alpha) const;
+
+
+ Real p_n_alpha(unsigned int i, unsigned int n, Real r, Real t) const;
+
+ Real dp_n_alpha_at_a(unsigned int i, unsigned int n, Real t) const;
+
+ // methods below are kept public for debugging purpose.
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction3DRadAbs";
+ }
+
+ unsigned int alphaOffset(unsigned int n) const;
+
+ Real alpha0_i(Integer i) const;
+
+ Real alpha_i(Integer i, Integer n, gsl_root_fsolver* solver ) const;
+
+ Real p_survival_i(Real alpha) const;
+
+ Real p_0_i(Real alpha, Real r) const;
+
+ Real dp_survival_i(Real alpha) const;
+
+ Real leavea_i(Real alpha) const;
+
+ Real leaves_i(Real alpha) const;
+
+ Real p_leavea_i(Real alpha, Real pleave_factor) const;
+
+ Real p_leaves_i(Real alpha, Real pleave_factor) const;
+
+ Real p_survival_den(Real alpha) const;
+
+ Real p_int_r_i(Real r, Real alpha, Real num_r0) const;
+
+ Real p_0_i_exp(unsigned int i, Real t, Real r) const;
+
+ Real p_survival_i_exp(unsigned int i, Real t) const;
+
+ Real p_survival_i_alpha(Real alpha, Real t) const;
+
+
+ Real p_survival_2i_exp(unsigned int i, Real t) const;
+
+
+protected:
+
+ void clearAlphaTable() const;
+
+ RealVector& getAlphaTable(size_t n) const
+ {
+ return this->alphaTable[n];
+ }
+
+ Real getAlpha(size_t n, RealVector::size_type i) const
+ {
+ RealVector& alphaTable( this->alphaTable[n] );
+ RealVector::size_type oldSize( alphaTable.size() );
+
+ if( oldSize <= i )
+ {
+ alphaTable.resize( i+1 );
+ unsigned int offset( alphaOffset( n ) );
+
+ gsl_root_fsolver* solver(
+ gsl_root_fsolver_alloc(gsl_root_fsolver_brent));
+
+ for( RealVector::size_type m( oldSize ); m <= i; ++m )
+ {
+ alphaTable[m] = alpha_i( m + offset, n, solver );
+ }
+
+ gsl_root_fsolver_free( solver );
+ }
+
+ return alphaTable[i];
+
+ }
+
+ Real getAlpha0(RealVector::size_type i) const
+ {
+ RealVector& alphaTable( this->alphaTable[0] );
+
+ RealVector::size_type oldSize( alphaTable.size() );
+
+ if( oldSize <= i )
+ {
+ alphaTable.resize( i+1 );
+
+ for( RealVector::size_type m( oldSize ); m <= i; ++m )
+ {
+ alphaTable[m] = alpha0_i( m );
+ }
+ }
+
+ return alphaTable[i];
+ }
+
+
+ Real p_int_r_table(Real r, Real t,
+ RealVector const& num_r0Table) const;
+
+ Real ip_theta_table(Real theta, Real r, Real t,
+ RealVector const& p_nTable) const;
+
+ Real dp_theta_at_a(Real theta, Real t ) const;
+
+
+ Real p_theta_table(Real theta, Real r, Real t,
+ RealVector const& p_nTable ) const;
+
+ void make_p_thetaTable( RealVector& pTable, Real r, Real t,
+ unsigned int n, RealVector const& p_nTable ) const;
+
+ Real p_survival_i_exp_table(unsigned int i, Real t,
+ RealVector const& table ) const;
+
+ Real p_leave_i_exp_table(unsigned int i, Real t,
+ RealVector const& table ) const;
+
+
+ Real dp_survival_i_exp(unsigned int i, Real alpha) const;
+
+ Real leavea_i_exp(unsigned int i, Real alpha) const;
+
+ Real leaves_i_exp(unsigned int i, Real alpha) const;
+
+ Real p_leavea_i_exp(unsigned int i, Real alpha) const;
+
+ Real p_leaves_i_exp(unsigned int i, Real alpha) const;
+
+ Real p_int_r_i_exp(unsigned int i, Real t, Real r) const;
+
+ Real p_int_r_i_exp_table(unsigned int i, Real t, Real r,
+ RealVector& num_r0Table ) const;
+
+ void initializeAlphaTable(unsigned int n) const;
+ void updateAlphaTable0(Real t) const;
+ void updateAlphaTable(unsigned int n, Real t) const;
+
+ void createPsurvTable(RealVector& table) const;
+ void createNum_r0Table(RealVector& table) const;
+
+ void createPleaveFactorTable(RealVector& table) const;
+ void createPleavesTable(RealVector& table,
+ RealVector const& pleaveFactorTable) const;
+ void createPleaveaTable(RealVector& table,
+ RealVector const& pleaveFactorTable) const;
+
+ void makep_nTable(RealVector& p_nTable, Real r, Real t) const;
+
+ void makedp_n_at_aTable(RealVector& p_nTable, Real t) const;
+
+ unsigned int guess_maxi(Real t) const;
+
+ Real
+ drawPleaves(gsl_function const& F,
+ gsl_root_fsolver* solver,
+ Real t_guess,
+ RealVector& pleaveFactorTable,
+ RealVector& pleavesTable) const;
+
+ Real
+ drawPleavea(gsl_function const& F,
+ gsl_root_fsolver* solver,
+ Real t_guess,
+ RealVector& pleaveFactorTable,
+ RealVector& pleavesTable) const;
+
+
+ Real num_r0(Real alpha) const;
+
+ Real pleaveFactor(Real alpha) const;
+
+ struct ip_theta_params;
+ static Real ip_theta_F(Real, ip_theta_params const*);
+
+
+private:
+
+ const Real h;
+ const Real hsigma_p_1;
+
+ mutable boost::array<Integer, MAX_ORDER+1> alphaOffsetTable;
+ mutable boost::array<RealVector, MAX_ORDER+1> alphaTable;
+
+ const Real a;
+
+ static Logger& log_;
+};
+
+
+
+#endif // __FIRSTPASSAGEPAIRGREENSFUNCTION_HPP
diff --git a/ecell4/egfrd/GreensFunction3DRadAbsBase.cpp b/ecell4/egfrd/GreensFunction3DRadAbsBase.cpp
new file mode 100644
index 0000000..d166820
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DRadAbsBase.cpp
@@ -0,0 +1,9 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif
+
+#include "GreensFunction3DRadAbsBase.hpp"
+
+GreensFunction3DRadAbsBase::~GreensFunction3DRadAbsBase()
+{
+}
diff --git a/ecell4/egfrd/GreensFunction3DRadAbsBase.hpp b/ecell4/egfrd/GreensFunction3DRadAbsBase.hpp
new file mode 100644
index 0000000..ca84221
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DRadAbsBase.hpp
@@ -0,0 +1,23 @@
+#ifndef FIRST_PASSAGE_PAIR_GREENS_FUNCTION_BASE_HPP
+#define FIRST_PASSAGE_PAIR_GREENS_FUNCTION_BASE_HPP
+
+#include "PairGreensFunction.hpp"
+
+class GreensFunction3DRadAbsBase: public PairGreensFunction
+{
+public:
+ GreensFunction3DRadAbsBase(Real D, Real kf, Real r0, Real Sigma)
+ : PairGreensFunction(D, kf, r0, Sigma) {}
+
+ virtual ~GreensFunction3DRadAbsBase();
+
+ virtual Real drawTime(Real rnd) const = 0;
+
+ virtual EventKind drawEventType(Real rnd, Real t) const = 0;
+
+ virtual Real drawR(Real rnd, Real t) const = 0;
+
+ virtual Real drawTheta(Real rnd, Real r, Real t) const = 0;
+};
+
+#endif /* FIRST_PASSAGE_PAIR_GREENS_FUNCTION_BASE_HPP */
diff --git a/ecell4/egfrd/GreensFunction3DRadInf.cpp b/ecell4/egfrd/GreensFunction3DRadInf.cpp
new file mode 100644
index 0000000..7c54696
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DRadInf.cpp
@@ -0,0 +1,807 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <stdexcept>
+#include <vector>
+#include <sstream>
+#include <cmath>
+
+#include "compat.h"
+
+#include <boost/bind.hpp>
+#include <boost/format.hpp>
+
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_sf_legendre.h>
+#include <gsl/gsl_sf_bessel.h>
+#include <gsl/gsl_integration.h>
+#include <gsl/gsl_interp.h>
+#include <gsl/gsl_roots.h>
+
+#include "freeFunctions.hpp"
+
+#include "funcSum.hpp"
+
+#include "SphericalBesselGenerator.hpp"
+
+#include "GreensFunction3DRadInf.hpp"
+
+
+const Real GreensFunction3DRadInf::TOLERANCE = 1e-8;
+const Real GreensFunction3DRadInf::THETA_TOLERANCE = 1e-5;
+const Real GreensFunction3DRadInf::MIN_T = 1e-12;
+const Real GreensFunction3DRadInf::H = 4.0;
+
+GreensFunction3DRadInf::GreensFunction3DRadInf(Real D, Real kf, Real r0, Real Sigma)
+ : PairGreensFunction(D, kf, r0, Sigma),
+ kD(4.0 * M_PI * getSigma() * getD()),
+ alpha((1.0 + (getkf() / getkD())) * (sqrt(getD()) / getSigma()))
+{
+ ; // do nothing
+}
+
+GreensFunction3DRadInf::~GreensFunction3DRadInf()
+{
+ ; // do nothing
+}
+
+Real
+GreensFunction3DRadInf::p_corr_R(Real alpha, unsigned int n, Real r, Real t) const
+{
+ const Real D(this->getD());
+ const Real sigma(this->getSigma());
+
+ const Real ks(getkf() * sigma);
+ const Real realn(static_cast<Real>(n));
+ const Real ks_m_n(ks - realn);
+
+ const Real alphasq(alpha * alpha);
+
+ const Real term1(exp(- D * t * alphasq));
+
+ const Real sAlpha(sigma * alpha);
+ const Real rAlpha(r * alpha);
+ const Real r0Alpha(r0 * alpha);
+
+ const SphericalBesselGenerator& s(SphericalBesselGenerator::instance());
+ const Real js( s.j(n, sAlpha));
+ const Real ys( s.y(n, sAlpha));
+ const Real js1(s.j(n + 1, sAlpha));
+ const Real ys1(s.y(n + 1, sAlpha));
+ const Real jr( s.j(n, rAlpha));
+ const Real yr( s.y(n, rAlpha));
+ const Real jr0(s.j(n, r0Alpha));
+ const Real yr0(s.y(n, r0Alpha));
+
+ const Real R1((ks_m_n * js + sAlpha * js1));
+ const Real R2((ks_m_n * ys + sAlpha * ys1));
+
+ const Real F1R1(R1 * jr * jr0 - R1 * yr * yr0);
+ const Real F2(jr0 * yr + jr * yr0);
+
+ const Real num(2.0 * sqrt(r * r0) *
+ alphasq * R1 * (F1R1 + F2 * R2));
+ const Real den(M_PI * (R1 * R1 + R2 * R2));
+
+ const Real result(term1 * num / den);
+
+ assert(isfinite(result));
+
+ return result;
+}
+
+struct GreensFunction3DRadInf::p_corr_R_params
+{
+ const GreensFunction3DRadInf* const gf;
+ unsigned int n;
+ const Real r;
+ const Real t;
+};
+
+Real GreensFunction3DRadInf::p_corr_R_F(Real alpha, p_corr_R_params* params)
+{
+ const GreensFunction3DRadInf* const gf(params->gf);
+
+ const unsigned int n(params->n);
+ const Real r(params->r);
+ const Real t(params->t);
+
+ return gf->p_corr_R(alpha, n, r, t);
+}
+
+
+Real GreensFunction3DRadInf::p_corr(Real theta, Real r, Real t) const
+{
+ RealVector RnTable;
+ makeRnTable(RnTable, r, t);
+
+ return p_corr_table(theta, r, t, RnTable);
+}
+
+Real GreensFunction3DRadInf::ip_corr(Real theta, Real r, Real t) const
+{
+ RealVector RnTable;
+ makeRnTable(RnTable, r, t);
+
+ return ip_corr_table(theta, r, t, RnTable);
+}
+
+
+Real GreensFunction3DRadInf::p_free(Real theta, Real r, Real t) const
+{
+ return p_theta_free(theta, r, r0, t, getD());
+}
+
+Real GreensFunction3DRadInf::p_survival(Real t) const
+{
+ return 1.0 - p_reaction(t);
+}
+
+
+Real GreensFunction3DRadInf::p_reaction(Real t) const
+{
+ const Real kf(getkf());
+ const Real D(getD());
+ const Real sigma(getSigma());
+ const Real alpha(getalpha());
+ const Real kD(getkD());
+
+ return __p_reaction_irr(t, r0, kf, D, sigma, alpha, kD);
+}
+
+struct p_reaction_params
+{
+ const GreensFunction3DRadInf* const gf;
+ const Real rnd;
+};
+
+static Real p_reaction_F(Real t, p_reaction_params* params)
+{
+ const GreensFunction3DRadInf* const gf(params->gf);
+ const Real kf(gf->getkf());
+ const Real D(gf->getD());
+ const Real sigma(gf->getSigma());
+ const Real alpha(gf->getalpha());
+ const Real kD(gf->getkD());
+
+ const Real r0(gf->getr0());
+ const Real rnd(params->rnd);
+
+ return __p_reaction_irr(t, r0, kf, D, sigma, alpha, kD ) - rnd;
+}
+
+
+Real
+GreensFunction3DRadInf::p_int_r(Real r, Real t) const
+{
+ const Real kf(getkf());
+ const Real D(getD());
+ const Real sigma(getSigma());
+ const Real alpha(getalpha());
+ const Real kD(getkD());
+
+ const Real Dt(D * t);
+
+ const Real kf_kD(kf + kD);
+ const Real Dt4(4.0 * Dt);
+ const Real sqrtDt4(sqrt(Dt4));
+ const Real ksigma2(2.0 * kf * sigma);
+ const Real alphasqrtt(alpha * sqrt(t));
+
+ const Real r_r0__2s___sqrtDt4((r - 2.0 * sigma + r0) / sqrtDt4);
+ const Real r_r0__sqrtDt4((r - r0) / sqrtDt4);
+ const Real r0_s__sqrtDt4((r0 - sigma) / sqrtDt4);
+
+ const Real term1((expm1(- pow_2(r_r0__2s___sqrtDt4 ))
+ - expm1(- pow_2(r_r0__sqrtDt4))) *
+ sqrt(Dt / M_PI));
+
+ const Real erf_r_r0__2s___sqrtDt4(erf(r_r0__2s___sqrtDt4));
+ const Real term2(kf_kD * r0 * erf(r_r0__sqrtDt4)
+ + kf_kD * r0 * erf_r_r0__2s___sqrtDt4
+ + ksigma2 *
+ (erf(r0_s__sqrtDt4) - erf_r_r0__2s___sqrtDt4));
+
+ const Real term3(kf * sigma * W(r0_s__sqrtDt4, alphasqrtt)
+ - (kf * r + kD * (r - sigma)) *
+ W(r_r0__2s___sqrtDt4, alphasqrtt));
+
+ const Real result((1 / r0) * (term1 + (1 / kf_kD) *
+ ((0.5 * term2) + term3)));
+
+ return result;
+}
+
+struct p_int_r_params
+{
+ const GreensFunction3DRadInf* const gf;
+ const Real t;
+ const Real rnd;
+};
+
+static Real p_int_r_F(Real r, p_int_r_params* params)
+{
+ const GreensFunction3DRadInf* const gf(params->gf);
+
+ const Real t(params->t);
+ const Real rnd(params->rnd);
+
+ return gf->p_int_r(r, t) - rnd;
+}
+
+
+Real GreensFunction3DRadInf::drawTime(Real rnd) const
+{
+ const Real sigma(this->getSigma());
+
+ if (!(rnd < 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd < 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= sigma))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma : r0=%.16g, sigma=%.16g") % r0 % sigma).str());
+ }
+
+
+ Real low(1e-100);
+ Real high(100);
+
+ {
+ const Real maxp(p_reaction(INFINITY));
+
+ if(rnd >= maxp)
+ {
+ return INFINITY;
+ }
+ }
+
+ p_reaction_params params = { this, rnd };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>(&p_reaction_F),
+ ¶ms
+ };
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ int status(gsl_root_test_interval(low, high, 1e-18, 1e-12));
+
+ if(status == GSL_CONTINUE)
+ {
+ if(i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawTime: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ const Real r(gsl_root_fsolver_root(solver));
+ gsl_root_fsolver_free(solver);
+
+ return r;
+}
+
+
+
+
+Real GreensFunction3DRadInf::drawR(Real rnd, Real t) const
+{
+ const Real sigma(this->getSigma());
+ const Real D(this->getD());
+
+ if (!(rnd < 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd < 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r0 >= sigma))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma : r0=%.16g, sigma=%.16g") % r0 % sigma).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+
+ if(t == 0.0)
+ {
+ return r0;
+ }
+
+ const Real psurv(p_survival(t));
+
+ p_int_r_params params = { this, t, rnd * psurv };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>(&p_int_r_F),
+ ¶ms
+ };
+
+
+ // adjust low and high starting from r0.
+ // this is necessary to avoid root finding in the long tails where
+ // numerics can be unstable.
+
+ Real low(r0);
+ Real high(r0);
+
+ const Real sqrt6Dt(sqrt(6.0 * D * t));
+ if(GSL_FN_EVAL(&F, r0) < 0.0)
+ {
+ // low = r0
+ unsigned int H(3);
+
+ for (;;)
+ {
+ high = r0 + H * sqrt6Dt;
+
+ const Real value(GSL_FN_EVAL(&F, high));
+ if(value > 0.0)
+ {
+ break;
+ }
+
+ ++H;
+
+ if(H > 20)
+ {
+ throw std::runtime_error("drawR: H > 20 while adjusting upper bound of r");
+ }
+ }
+
+ }
+ else
+ {
+ // high = r0
+ unsigned int H(3);
+
+ for (;;)
+ {
+ low = r0 - H * sqrt6Dt;
+ if(low < sigma)
+ {
+ if(GSL_FN_EVAL(&F, sigma) > 0.0)
+ {
+ log_.info("drawR: p_int_r(sigma) > 0.0. "
+ "returning sigma.");
+ return sigma;
+ }
+
+ low = sigma;
+ break;
+ }
+
+ const Real value(GSL_FN_EVAL(&F, low));
+ if(value < 0.0)
+ {
+ break;
+ }
+
+ ++H;
+ }
+ }
+
+
+ // root finding by iteration.
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ const int status(gsl_root_test_interval(low, high, 1e-15,
+ this->TOLERANCE));
+
+ if(status == GSL_CONTINUE)
+ {
+ if(i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawR: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ const Real r(gsl_root_fsolver_root(solver));
+ gsl_root_fsolver_free(solver);
+
+ return r;
+}
+
+void my_gsl_error_handler(const char* reason, const char* filename, int line, int gsl_errno)
+{
+ std::ostringstream ss;
+ // ss << "gsl: " << filename << ":" << line << ": " << gsl_strerror(gsl_errno) << ": " << reason << std::endl;
+ ss << "gsl: " << filename << ":" << line << ": ERROR: " << reason << std::endl;
+ throw std::runtime_error(ss.str());
+}
+
+Real
+GreensFunction3DRadInf::Rn(unsigned int n, Real r, Real t,
+ gsl_integration_workspace* workspace,
+ Real tol) const
+{
+ Real integral;
+ Real error;
+
+ p_corr_R_params params = { this, n, r, t };
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>(&p_corr_R_F),
+ ¶ms
+ };
+
+ const Real umax(sqrt(40.0 / (this->getD() * t)));
+
+ gsl_error_handler_t* old_handler = gsl_set_error_handler(&my_gsl_error_handler);
+ // gsl_error_handler_t* old_handler = gsl_set_error_handler_off();
+ gsl_integration_qag(&F, 0.0,
+ umax,
+ tol,
+ THETA_TOLERANCE,
+ 2000, GSL_INTEG_GAUSS61,
+ workspace, &integral, &error);
+ gsl_set_error_handler(old_handler);
+
+ return integral;
+}
+
+
+Real GreensFunction3DRadInf::p_corr_n(unsigned int n, RealVector const& RnTable, RealVector const& lgndTable) const
+{
+ return RnTable[n] * lgndTable[n] * (2.0 * n + 1.0);
+}
+
+Real GreensFunction3DRadInf::ip_corr_n(unsigned int n, RealVector const& RnTable, RealVector const& lgndTable) const
+{
+ // lgndTable1 is offset by 1; lgndTable1[0] is for n=-1.
+
+ const Real lgnd_n_m1(lgndTable[n]); // n-1
+ const Real lgnd_n_p1(lgndTable[n+2]); // n+1
+
+ return RnTable[n] * (lgnd_n_m1 - lgnd_n_p1);// / (1.0 + 2.0 * n);
+}
+
+
+Real GreensFunction3DRadInf::p_corr_table(Real theta, Real r, Real t, RealVector const& RnTable) const
+{
+ const Index tableSize(RnTable.size());
+ if(tableSize == 0)
+ {
+ return 0.0;
+ }
+
+ Real result(0.0);
+
+
+ Real sin_theta;
+ Real cos_theta;
+ sincos(theta, &sin_theta, &cos_theta);
+
+ RealVector lgndTable(tableSize);
+ gsl_sf_legendre_Pl_array(tableSize-1, cos(theta), &lgndTable[0]);
+
+
+ const Real p(funcSum_all(boost::bind(&GreensFunction3DRadInf::
+ p_corr_n,
+ this,
+ _1, RnTable, lgndTable),
+ tableSize));
+
+ result = - p * sin_theta;
+
+ result /= 4.0 * M_PI * sqrt(r * r0);
+
+ return result;
+}
+
+
+Real GreensFunction3DRadInf::ip_corr_table(Real theta, Real r,
+ Real t, RealVector const& RnTable) const
+{
+ const Index tableSize(RnTable.size());
+ if(tableSize == 0)
+ {
+ return 0.0;
+ }
+
+ const Real cos_theta(cos(theta));
+
+ // lgndTable is offset by 1. lengTable[0] -> n = -1
+
+ RealVector lgndTable(tableSize + 2);
+ lgndTable[0] = 1.0; // n = -1
+ gsl_sf_legendre_Pl_array(tableSize, cos_theta, &lgndTable[1]);
+
+ const Real p(funcSum_all(boost::bind(&GreensFunction3DRadInf::
+ ip_corr_n,
+ this,
+ _1, RnTable, lgndTable),
+ tableSize));
+
+ const Real result(- p / (4.0 * M_PI * sqrt(r * r0)));
+ return result;
+}
+
+Real
+GreensFunction3DRadInf::ip_free(Real theta, Real r, Real t) const
+{
+ return ip_theta_free(theta, r, r0, t, getD());
+}
+
+
+Real GreensFunction3DRadInf::p_theta(Real theta, Real r, Real t) const
+{
+ RealVector RnTable;
+ makeRnTable(RnTable, r, t);
+
+ return p_theta_table(theta, r, t, RnTable);
+}
+
+Real GreensFunction3DRadInf::ip_theta(Real theta, Real r, Real t) const
+{
+ RealVector RnTable;
+ makeRnTable(RnTable, r, t);
+
+ return ip_theta_table(theta, r, t, RnTable);
+}
+
+
+Real GreensFunction3DRadInf::p_theta_table(Real theta, Real r,
+ Real t, RealVector const& RnTable) const
+{
+ const Real p_free(this->p_free(theta, r, t));
+ const Real p_corr(this->p_corr_table(theta, r, t, RnTable));
+
+// return p_free;
+ return (p_free + p_corr);
+}
+
+Real GreensFunction3DRadInf::ip_theta_table(Real theta, Real r, Real t, RealVector const& RnTable) const
+{
+ const Real p_free(this->ip_free(theta, r, t));
+ const Real p_corr(this->ip_corr_table(theta, r, t, RnTable));
+
+ return (p_free + p_corr);
+}
+
+static const Real p_free_max(Real r, Real r0, Real t, Real D)
+{
+ const Real Dt4(4.0 * D * t);
+ const Real Dt4Pi(Dt4 * M_PI);
+
+ const Real term1(exp(- pow_2(r - r0) / Dt4));
+ const Real term2(1.0 / sqrt(Dt4Pi * Dt4Pi * Dt4Pi));
+
+ return term1 * term2;
+}
+
+void GreensFunction3DRadInf::makeRnTable(RealVector& RnTable,
+ Real r, Real t) const
+{
+ RnTable.clear();
+
+ const Real sigma(getSigma());
+ const Real D(getD());
+ const Real kf(getkf());
+
+ {
+ // First, estimate the size of p_corr, and if it's small enough,
+ // we don't need to calculate it in the first place.
+ const Real pirr(p_irr(r, t, r0, kf, D, sigma));
+ const Real ipfree_max(ip_free(M_PI, r, t) * 2 * M_PI * r * r);
+
+ if(fabs((pirr - ipfree_max) / ipfree_max) < 1e-8)
+ {
+ return;
+ }
+ }
+
+
+ const Real pfreemax(p_free_max(r, r0, t, D));
+
+ gsl_integration_workspace*
+ workspace(gsl_integration_workspace_alloc(2000));
+
+ Real Rn_prev(0.0);
+ const Real RnFactor(1.0 / (4.0 * M_PI * sqrt(r * r0)));
+
+ const Real integrationTolerance(pfreemax / RnFactor * THETA_TOLERANCE);
+ const Real truncationTolerance(pfreemax * THETA_TOLERANCE * 1e-1);
+
+ unsigned int n(0);
+ for (;;)
+ {
+ const Real Rn(this->Rn(n, r, t, workspace,
+ integrationTolerance));
+
+ RnTable.push_back(Rn);
+
+ // truncate when converged enough.
+ const Real absRn(fabs(Rn));
+ if(absRn * RnFactor < truncationTolerance &&
+ absRn < Rn_prev)
+ {
+ break;
+ }
+
+ if(n >= this->MAX_ORDER)
+ {
+ log_.info("GreensFunction3DRadInf: Rn didn't converge");
+ break;
+ }
+
+ Rn_prev = fabs(Rn);
+
+ ++n;
+ }
+
+ gsl_integration_workspace_free(workspace);
+}
+
+struct GreensFunction3DRadInf::p_theta_params
+{
+ const GreensFunction3DRadInf* const gf;
+ const Real r;
+ const Real t;
+ GreensFunction3DRadInf::RealVector const& RnTable;
+ const Real value;
+};
+
+Real GreensFunction3DRadInf::ip_theta_F(Real theta, p_theta_params* params)
+{
+ const GreensFunction3DRadInf* const gf(params->gf);
+ const Real r(params->r);
+ const Real t(params->t);
+ GreensFunction3DRadInf::RealVector const& RnTable(params->RnTable);
+ const Real value(params->value);
+
+ return gf->ip_theta_table(theta, r, t, RnTable) - value;
+}
+
+
+Real GreensFunction3DRadInf::drawTheta(Real rnd, Real r, Real t) const
+{
+ Real theta;
+
+ const Real sigma(this->getSigma());
+
+ // input parameter range checks.
+ if (!(rnd < 1.0 && rnd >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("rnd < 1.0 && rnd >= 0.0 : rnd=%.16g") % rnd).str());
+ }
+
+ if (!(r >= sigma))
+ {
+ throw std::invalid_argument((boost::format("r >= sigma : r=%.16g, sigma=%.16g") % r % sigma).str());
+ }
+
+ if (!(r0 >= sigma))
+ {
+ throw std::invalid_argument((boost::format("r0 >= sigma : r0=%.16g, sigma=%.16g") % r0 % sigma).str());
+ }
+
+ if (!(t >= 0.0))
+ {
+ throw std::invalid_argument((boost::format("t >= 0.0 : t=%.16g") % t).str());
+ }
+
+
+ // t == 0 means no move.
+ if(t == 0.0)
+ {
+ return 0.0;
+ }
+
+ RealVector RnTable;
+ makeRnTable(RnTable, r, t);
+
+
+ // root finding with the integrand form.
+
+ const Real ip_theta_pi(ip_theta_table(M_PI, r, t, RnTable));
+
+ p_theta_params params = { this, r, t, RnTable, rnd * ip_theta_pi };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>(&ip_theta_F),
+ ¶ms
+ };
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, 0.0, M_PI);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ const Real low(gsl_root_fsolver_x_lower(solver));
+ const Real high(gsl_root_fsolver_x_upper(solver));
+ const int status(gsl_root_test_interval(low, high, 1e-15,
+ THETA_TOLERANCE));
+
+ if(status == GSL_CONTINUE)
+ {
+ if(i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawTheta: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ theta = gsl_root_fsolver_root(solver);
+ gsl_root_fsolver_free(solver);
+
+ return theta;
+}
+
+
+
+//
+// debug
+//
+
+std::string GreensFunction3DRadInf::dump() const
+{
+ std::ostringstream ss;
+ ss << "D = " << this->getD() << ", sigma = " << this->getSigma() <<
+ ", kf = " << this->getkf() <<
+ ", kD = " << this->getkD() <<
+ ", alpha = " << this->getalpha() << std::endl;
+ return ss.str();
+}
+
+Logger& GreensFunction3DRadInf::log_(
+ Logger::get_logger("GreensFunction3DRadInf"));
+
diff --git a/ecell4/egfrd/GreensFunction3DRadInf.hpp b/ecell4/egfrd/GreensFunction3DRadInf.hpp
new file mode 100644
index 0000000..d2e5eee
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DRadInf.hpp
@@ -0,0 +1,122 @@
+#if !defined(__PLAINPAIRGREENSFUNCTION)
+#define __PLAINPAIRGREENSFUNCTION
+
+#include <cmath>
+#include <vector>
+#include <gsl/gsl_integration.h>
+
+#include "Logger.hpp"
+#include "PairGreensFunction.hpp"
+
+class GreensFunction3DRadInf: public PairGreensFunction
+{
+public:
+ typedef std::vector<Real> RealVector;
+
+private:
+ struct p_corr_R_params;
+ struct p_theta_params;
+
+private:
+ // Error tolerance used by default.
+ static const Real TOLERANCE;
+
+ // SphericalBesselGenerator's accuracy, used by some
+ // theta-related calculations.
+ static const Real THETA_TOLERANCE;
+
+ static const Real MIN_T;
+
+ static const unsigned int MAX_ORDER = 70;
+
+ static const Real H;
+
+
+
+public:
+
+ GreensFunction3DRadInf(Real D, Real kf, Real r0, Real Sigma);
+
+ virtual ~GreensFunction3DRadInf();
+
+ virtual Real drawTime(Real rnd) const;
+
+ virtual Real drawR(Real rnd, Real t) const;
+
+ virtual Real drawTheta(Real rnd, Real r, Real t) const;
+
+ Real getkD() const
+ {
+ return this->kD;
+ }
+
+ Real getalpha() const
+ {
+ return this->alpha;
+ }
+
+ Real p_reaction(Real t) const;
+ Real p_survival(Real t) const;
+ Real p_int_r(Real r, Real t) const;
+
+ Real p_theta(Real theta, Real r, Real time) const;
+
+ Real ip_theta(Real theta, Real r, Real time) const;
+
+ Real p_free(Real theta, Real r, Real t) const;
+
+ Real ip_free(Real theta, Real r, Real t) const;
+
+ Real p_corr(Real theta, Real r, Real t) const;
+
+ Real ip_corr(Real theta, Real r, Real t) const;
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction3DRadInf";
+ }
+
+private:
+ Real p_corr_R(Real alpha, unsigned int n, Real r, Real t) const;
+
+
+ Real p_corr_n(unsigned int n, RealVector const& RnTable, RealVector const& lgndTable) const;
+
+ Real ip_corr_n(unsigned int n, RealVector const& RnTable, RealVector const& lgndTable) const;
+
+ Real p_corr_table(Real theta, Real r, Real t, RealVector const& RnTable) const;
+
+ Real
+ ip_corr_table(Real theta, Real r, Real t, RealVector const& RnTable) const;
+
+ Real p_theta_table(Real r, Real theta, Real time,
+ RealVector const& RnTable) const;
+
+ Real ip_theta_table(Real r, Real theta, Real time,
+ RealVector const& RnTable) const;
+
+ Real
+ p_corr_table(Real theta, Real r, Real t, RealVector const& RnTable);
+
+
+ void makeRnTable(RealVector& RnTable, Real r, Real t) const;
+
+ Real Rn(unsigned int order, Real r, Real t,
+ gsl_integration_workspace* workspace, Real tol) const;
+
+private:
+ static Real p_corr_R_F(Real, p_corr_R_params*);
+ static Real ip_theta_F(Real theta, p_theta_params* params);
+
+private:
+ const Real kD;
+ const Real alpha;
+
+ static Logger& log_;
+};
+
+
+
+#endif // __PLAINPAIRGREENSFUNCTION
diff --git a/ecell4/egfrd/GreensFunction3DSym.cpp b/ecell4/egfrd/GreensFunction3DSym.cpp
new file mode 100644
index 0000000..3c65ef3
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DSym.cpp
@@ -0,0 +1,152 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <stdexcept>
+#include <sstream>
+
+#include <boost/format.hpp>
+
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_roots.h>
+
+#include "GreensFunction3DSym.hpp"
+#include "freeFunctions.hpp"
+
+
+const Real GreensFunction3DSym::TOLERANCE = 1e-8;
+const Real GreensFunction3DSym::H = 6;
+
+Real GreensFunction3DSym::p_r(Real r, Real t) const
+{
+ const Real D( getD() );
+ const Real Dt( D * t );
+ const Real Dt4( 4.0 * Dt );
+
+ const Real Dt4Pi( Dt4 * M_PI );
+
+ const Real term1( 1.0 / sqrt( gsl_pow_3( Dt4Pi ) ) );
+ const Real term2( exp( - r * r / Dt4 ) );
+
+ const Real jacobian( 4.0 * r * r * M_PI );
+
+ return jacobian * term1 * term2;
+}
+
+Real GreensFunction3DSym::ip_r(Real r, Real t) const
+{
+ const Real D( getD() );
+ const Real Dt( D * t );
+ const Real sqrtDt_r( 1.0 / sqrt( D * t ) );
+ const Real sqrtPi_r( 1.0 / sqrt( M_PI ) );
+
+ const Real term1( exp( - r * r / ( 4.0 * Dt ) ) *
+ r * sqrtDt_r * sqrtPi_r );
+ const Real term2( erf( r * 0.5 * sqrtDt_r ) );
+
+ return term2 - term1;
+}
+
+struct ip_r_params
+{
+ GreensFunction3DSym const* const gf;
+ const Real t;
+ const Real value;
+};
+
+
+static Real ip_r_F(Real r, ip_r_params const* params)
+{
+ const GreensFunction3DSym* const gf( params->gf );
+ const Real t( params->t );
+ const Real value( params->value );
+
+ return gf->ip_r( r, t ) - value;
+}
+
+
+Real GreensFunction3DSym::drawR(Real rnd, Real t) const
+{
+ // input parameter range checks.
+ if ( !(rnd <= 1.0 && rnd >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "rnd <= 1.0 && rnd >= 0.0 : rnd=%.16g" ) % rnd ).str() );
+ }
+
+ if ( !(t >= 0.0 ) )
+ {
+ throw std::invalid_argument( ( boost::format( "t >= 0.0 : t=%.16g" ) % t ).str() );
+ }
+
+
+ // t == 0 or D == 0 means no move.
+ if( t == 0.0 || getD() == 0.0 )
+ {
+ return 0.0;
+ }
+
+ ip_r_params params = { this, t, rnd };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>( &ip_r_F ),
+ ¶ms
+ };
+
+ Real max_r( 4.0 * sqrt( 6.0 * getD() * t ) );
+
+ while( GSL_FN_EVAL( &F, max_r ) < 0.0 )
+ {
+ max_r *= 10;
+ }
+
+ const gsl_root_fsolver_type* solverType( gsl_root_fsolver_brent );
+ gsl_root_fsolver* solver( gsl_root_fsolver_alloc( solverType ) );
+ gsl_root_fsolver_set( solver, &F, 0.0, max_r );
+
+ const unsigned int maxIter( 100 );
+
+ unsigned int i( 0 );
+ while( true )
+ {
+ gsl_root_fsolver_iterate( solver );
+ const Real low( gsl_root_fsolver_x_lower( solver ) );
+ const Real high( gsl_root_fsolver_x_upper( solver ) );
+ const int status( gsl_root_test_interval( low, high, 1e-15,
+ this->TOLERANCE ) );
+
+ if( status == GSL_CONTINUE )
+ {
+ if( i >= maxIter )
+ {
+ gsl_root_fsolver_free( solver );
+ throw std::runtime_error("drawR: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ //printf("%d\n", i );
+
+ const Real r( gsl_root_fsolver_root( solver ) );
+ gsl_root_fsolver_free( solver );
+
+ return r;
+}
+
+
+std::string GreensFunction3DSym::dump() const
+{
+ std::ostringstream ss;
+ ss << "D = " << this->getD() << std::endl;
+ return ss.str();
+}
+
+
+Logger& GreensFunction3DSym::log_(
+ Logger::get_logger("GreensFunction3DSym"));
diff --git a/ecell4/egfrd/GreensFunction3DSym.hpp b/ecell4/egfrd/GreensFunction3DSym.hpp
new file mode 100644
index 0000000..a847831
--- /dev/null
+++ b/ecell4/egfrd/GreensFunction3DSym.hpp
@@ -0,0 +1,66 @@
+#if !defined( __FREEGREENSFUNCTION )
+#define __FREEGREENSFUNCTION
+
+#include "compat.h"
+
+#include <gsl/gsl_integration.h>
+
+#include "Logger.hpp"
+#include "GreensFunction.hpp"
+
+/**
+ Green's Function for a free diffusion particle.
+*/
+
+class GreensFunction3DSym
+ :
+ public GreensFunction
+{
+
+private:
+
+ static const Real TOLERANCE;
+ static const Real H;
+
+public:
+
+ GreensFunction3DSym( const Real D )
+ :
+ GreensFunction( D )
+ {
+ ; // do nothing
+ }
+
+
+ ~GreensFunction3DSym()
+ {
+ ; // do nothing
+ }
+
+ Real drawTime( const Real ) const
+ {
+ return INFINITY;
+ }
+
+ Real drawR( const Real rnd, const Real t ) const;
+
+ Real p_r( const Real r, const Real t ) const;
+
+ Real ip_r( const Real r, const Real t ) const;
+
+
+ std::string dump() const;
+
+ const char* getName() const
+ {
+ return "GreensFunction3DSym";
+ }
+
+private:
+
+ static Logger& log_;
+};
+
+
+
+#endif // __FREEGREENSFUNCTION
diff --git a/ecell4/egfrd/HalfOrderBesselGenerator.hpp b/ecell4/egfrd/HalfOrderBesselGenerator.hpp
new file mode 100644
index 0000000..eb3f81a
--- /dev/null
+++ b/ecell4/egfrd/HalfOrderBesselGenerator.hpp
@@ -0,0 +1,134 @@
+#ifndef __HALFORDERBESSEL_HPP
+#define __HALFORDERBESSEL_HPP
+
+#include <cmath>
+
+#include <gsl/gsl_sf_bessel.h>
+
+
+
+class HalfOrderBesselGenerator
+{
+
+public:
+
+ HalfOrderBesselGenerator( const double x, const int nmin, const int nmax )
+ :
+ nmin( nmin ),
+ x( x ),
+ x_r( 1.0 / x ),
+ factor( sqrt( ( x + x ) * M_1_PI ) ),
+ factorp( sqrt( 1.0 / ( 2.0 * M_PI * x ) ) ),
+ // sjArray( nmax-nmin+2 ),
+ // syArray( nmax-nmin+2 ),
+ sjArray( new double[nmax-nmin+2] ),
+ syArray( new double[nmax-nmin+2] )
+ {
+ // nmax+1 order is needed to calculate derivatives.
+ fillArrays( nmin, nmax+1 );
+ }
+
+ ~HalfOrderBesselGenerator()
+ {
+ delete[] syArray;
+ delete[] sjArray;
+ }
+
+ const double j( const int order ) const
+ {
+ return sjArray[order-nmin] * factor;
+ }
+
+ const double y( const int order ) const
+ {
+ return syArray[order-nmin] * factor;
+ }
+
+ const double jp( const int order ) const
+ {
+ const int index( order-nmin );
+ const double sj( sjArray[index] );
+ const double sjp( ( order * x_r ) * sj - sjArray[index+1] );
+
+ return sjp * factor + sj * factorp;
+ }
+
+ const double yp( const int order ) const
+ {
+ const int index( order-nmin );
+ const double sy( syArray[index] );
+ const double syp( ( order * x_r ) * sy - syArray[index+1] );
+
+ return syp * factor + sy * factorp;
+ }
+
+
+ static const double j_0( const double x )
+ {
+ return std::sin( x ) / x;
+ }
+
+ static const double y_0( const double x )
+ {
+ return - std::cos( x ) / x;
+ }
+
+
+private:
+
+ void fillArrays( const int nmin, const int nmax )
+ {
+ {
+ double jp1( gsl_sf_bessel_jl( nmax+1, x ) );
+ double j( gsl_sf_bessel_jl( nmax, x ) );
+
+ sjArray[nmax-nmin] = j;
+
+ for( int n( nmax ); n >= nmin+1; --n )
+ {
+ const double jm1( ( n + n + 1.0 ) * x_r * j - jp1 );
+
+ sjArray[n-nmin-1] = jm1;
+ jp1 = j;
+ j = jm1;
+ }
+ }
+
+ {
+ double y( gsl_sf_bessel_yl( nmin+1, x ) );
+ double ym1( gsl_sf_bessel_yl( nmin, x ) );
+ syArray[0] = ym1;
+ syArray[1] = y;
+
+
+ for( int n( nmin+1 ); n < nmax; ++n )
+ {
+ const double yp1( ( n + n + 1.0 ) * x_r * y - ym1 );
+
+ syArray[n-nmin+1] = yp1;
+ ym1 = y;
+ y = yp1;
+ }
+ }
+ }
+
+
+private:
+
+ const int nmin;
+ const double x;
+ const double x_r;
+ const double factor;
+ const double factorp;
+
+ // DoubleVector sjArray;
+ // DoubleVector syArray;
+ double* const sjArray;
+ double* const syArray;
+
+
+};
+
+
+
+#endif /* __HALFORDERBESSEL_HPP */
diff --git a/ecell4/egfrd/INSTALL b/ecell4/egfrd/INSTALL
new file mode 100644
index 0000000..5123dbb
--- /dev/null
+++ b/ecell4/egfrd/INSTALL
@@ -0,0 +1,75 @@
+
+:author: Koichi Takahashi
+
+
+Prerequisites
+-------------------------
+
+1. autotools
+ (autoconf (>=2.50), automake (>=1.11) libtool (>=2.2.6))
+2. GNU Scientific Library (GSL) 1.11 or later.
+3. Boost C++ Library 1.37 or later.
+4. Python 2.4 or later.
+5. Scipy 0.5 or later, Numpy 1.0 or later.
+
+If you use Fedora or any other RedHat lines of linux, check
+if the following RPM packages are installed:
+
+gsl, gsl-devel, numpy, scipy, boost, and boost-devel.
+
+On Ubuntu Linux and some other Debian families, install the following:
+
+gsl-bin libgsl0-dev libboost-dev libboost-date-time-dev libboost-python-dev libboost-regex-dev libboost-test-dev python-scipy.
+
+
+In addition to above, optionally,
+6. python-matplotlib if you want to use the plotting scripts in the samples.
+7. Pychecker if you want to run 'make pycheck'.
+
+
+A note on GSL version
+++++++++++++++++++++++++++++++
+
+GSL version 1.10 and earlier has at least two bugs that can cause abnormal
+program exits when a Bessel function is evaluated with specific argument
+values. These bugs can hit stability of this software.
+For this reason, use of GSL version 1.11 or later is recommended.
+
+
+Building this package
+-------------------------
+
+1. ./configure
+2. make
+
+
+If you cannot find the configure script, or the build process
+fails to complete even if you have set up the environment correctly,
+try
+
+./autogen.sh
+
+to remake the entire build mechanism.
+
+
+Testing
+-------------------
+
+% make check
+
+checks if some of the core components of the software run correctly.
+
+In addition, you may run
+
+% make pycheck
+
+if you want to be super-strict about Python syntax.
+
+
+Running
+-------------------------
+
+Go to subdirectories under doc/samples, and read README files
+included about how to run the samples.
+
+
diff --git a/ecell4/egfrd/Logger.cpp b/ecell4/egfrd/Logger.cpp
new file mode 100644
index 0000000..9f31376
--- /dev/null
+++ b/ecell4/egfrd/Logger.cpp
@@ -0,0 +1,270 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <string>
+#include <map>
+#include <utility>
+#include <cstdio>
+#include <functional>
+// #include <boost/regex.hpp> //XXX: disabled pattern matching once
+#include <boost/foreach.hpp>
+#include <boost/type_traits/remove_pointer.hpp>
+#include <boost/ptr_container/ptr_map.hpp>
+#include <boost/bind.hpp>
+#include "Logger.hpp"
+#include "ConsoleAppender.hpp"
+#include "utils/pair.hpp"
+#include "utils/fun_composition.hpp"
+#include "utils/fun_wrappers.hpp"
+#include "utils/assoc_container_traits.hpp"
+#include "utils/map_adapter.hpp"
+
+struct map_adapter_handler
+{
+ template<typename Tadapter_>
+ void destroy(Tadapter_& cntnr) const
+ {
+ std::for_each(boost::begin(cntnr), boost::end(cntnr),
+ compose_unary(
+ delete_ptr<
+ typename boost::remove_pointer<
+ typename Tadapter_::mapped_type>::type>(),
+ select_second<typename Tadapter_::value_type>()));
+ }
+
+ template<typename Tadapter_, typename Titer_>
+ void insert(Titer_ const& b, Titer_ const& e) const
+ {
+ }
+
+ template<typename Tadapter_>
+ void insert(typename Tadapter_::value_type const& val) const
+ {
+ }
+};
+
+class LoggerManagerRegistry
+{
+private:
+ typedef std::pair<std::string, boost::shared_ptr<LoggerManager> > entry_type;
+ // typedef std::pair<boost::regex, boost::shared_ptr<LoggerManager> > entry_type;
+public:
+ void register_logger_manager(char const* logger_name_pattern,
+ boost::shared_ptr<LoggerManager> const& manager)
+ {
+ managers_.push_back(entry_type(entry_type::first_type(logger_name_pattern), manager));
+ }
+
+ boost::shared_ptr<LoggerManager>
+ get_default_logger_manager() const
+ {
+ return default_manager_;
+ }
+
+ boost::shared_ptr<LoggerManager>
+ operator()(char const* logger_name) const
+ {
+ if (!logger_name)
+ return default_manager_;
+
+
+ // char const* const logger_name_end(logger_name + std::strlen(logger_name));
+ // BOOST_FOREACH (entry_type const& i, managers_)
+ // {
+ // if (boost::regex_match(logger_name, logger_name_end, i.first))
+ // return i.second;
+ // }
+ const std::string _logger_name(logger_name);
+ BOOST_FOREACH (entry_type const& i, managers_)
+ {
+ if (_logger_name == i.first)
+ return i.second;
+ }
+
+ BOOST_ASSERT(default_manager_.get());
+ return default_manager_;
+ }
+
+ LoggerManagerRegistry(): default_manager_(new LoggerManager("default"))
+ {
+ default_manager_->add_appender(boost::shared_ptr<LogAppender>(new ConsoleAppender()));
+ }
+
+private:
+ std::vector<entry_type> managers_;
+ boost::shared_ptr<LoggerManager> default_manager_;
+};
+
+static LoggerManagerRegistry registry;
+
+void LoggerManager::register_logger_manager(
+ char const* logger_name_pattern,
+ boost::shared_ptr<LoggerManager> const& manager)
+{
+ registry.register_logger_manager(logger_name_pattern, manager);
+}
+
+boost::shared_ptr<LoggerManager> LoggerManager::get_logger_manager(char const* logger_name_pattern)
+{
+ return registry(logger_name_pattern);
+}
+
+boost::shared_ptr<LoggerManager> Logger::manager() const
+{
+ const_cast<Logger*>(this)->ensure_initialized();
+ return manager_;
+}
+
+Logger& Logger::get_logger(char const* name)
+{
+ typedef map_adapter<std::map<std::string, Logger*>, map_adapter_handler> loggers_type;
+ static map_adapter_handler hdlr;
+ static loggers_type loggers(hdlr);
+ std::string _name(name);
+ std::pair<loggers_type::iterator, bool> i(
+ #if (_MSC_VER >= 1600)
+ loggers.insert(loggers_type::value_type(_name, nullptr)));
+ #else
+ loggers.insert(loggers_type::value_type(_name, 0)));
+ #endif
+ if (i.second)
+ {
+ Logger* const log(new Logger(registry, name));
+ (*i.first).second = log;
+ }
+
+ return *(*i.first).second;
+}
+
+
+char const* Logger::stringize_error_level(enum level lv)
+{
+ static char const* names[] = {
+ "OFF",
+ "DEBUG",
+ "INFO",
+ "WARN",
+ "ERROR",
+ "FATAL"
+ };
+ return static_cast<std::size_t>(lv) >= sizeof(names) / sizeof(*names) ? "???": names[lv];
+}
+
+Logger::~Logger()
+{
+}
+
+struct invoke_appender
+{
+ void operator()(boost::shared_ptr<LogAppender> const& appender) const
+ {
+ const char* chunks[] = { formatted_msg, NULL };
+ (*appender)(level, name, chunks);
+ }
+
+ invoke_appender(enum Logger::level level,
+ const char* name, char const *formatted_msg)
+ : level(level), name(name),
+ formatted_msg(formatted_msg) {}
+
+ enum Logger::level const level;
+ char const* const name;
+ char const* const formatted_msg;
+};
+
+void Logger::level(enum Logger::level level)
+{
+ ensure_initialized();
+ level_ = level;
+}
+
+enum Logger::level Logger::level() const
+{
+ const_cast<Logger*>(this)->ensure_initialized();
+ return level_;
+}
+
+void Logger::logv(enum level lv, char const* format, va_list ap)
+{
+ ensure_initialized();
+
+ if (lv < level_)
+ return;
+
+ char buf[1024];
+ vsnprintf(buf, sizeof(buf), format, ap);
+
+ std::for_each(appenders_.begin(), appenders_.end(),
+ invoke_appender(lv, name_.c_str(),
+ buf));
+}
+
+void Logger::flush()
+{
+ ensure_initialized();
+
+ std::for_each(appenders_.begin(), appenders_.end(),
+ boost::bind(&LogAppender::flush, _1));
+}
+
+inline void Logger::ensure_initialized()
+{
+ if (!manager_)
+ {
+ boost::shared_ptr<LoggerManager> manager(registry_(name_.c_str()));
+ std::vector<boost::shared_ptr<LogAppender> > appenders(manager->appenders());
+ level_ = manager->level();
+ appenders_.swap(appenders);
+ manager->manage(this);
+ manager_ = manager;
+ }
+}
+
+Logger::Logger(LoggerManagerRegistry const& registry, char const* name)
+ : registry_(registry), name_(name), manager_() {}
+
+void LoggerManager::level(enum Logger::level level)
+{
+ /* synchronized { */
+ level_ = level;
+ std::for_each(managed_loggers_.begin(), managed_loggers_.end(),
+ boost::bind(&Logger::level, _1, level));
+ /* } */
+}
+
+enum Logger::level LoggerManager::level() const
+{
+ return level_;
+}
+
+char const* LoggerManager::name() const
+{
+ return name_.c_str();
+}
+
+std::vector<boost::shared_ptr<LogAppender> > const& LoggerManager::appenders() const
+{
+ /* synchronized() { */
+ return appenders_;
+ /* } */
+}
+
+void LoggerManager::add_appender(boost::shared_ptr<LogAppender> const& appender)
+{
+ /* synchronized() { */
+ appenders_.push_back(appender);
+ /* } */
+}
+
+LoggerManager::LoggerManager(char const* name, enum Logger::level level)
+ : name_(name), level_(level) {}
+
+void LoggerManager::manage(Logger* logger)
+{
+ /* synchronized { */
+ managed_loggers_.insert(logger);
+ /* }} */
+}
+
+LogAppender::~LogAppender() {}
diff --git a/ecell4/egfrd/Logger.hpp b/ecell4/egfrd/Logger.hpp
new file mode 100644
index 0000000..25d0490
--- /dev/null
+++ b/ecell4/egfrd/Logger.hpp
@@ -0,0 +1,163 @@
+#ifndef LOGGER_HPP
+#define LOGGER_HPP
+
+#include <cstdarg>
+#include <set>
+#include <vector>
+#include <string>
+#include <boost/noncopyable.hpp>
+#include <boost/shared_ptr.hpp>
+
+class LogAppender;
+class LoggerManager;
+class LoggerManagerRegistry;
+
+class Logger: boost::noncopyable
+{
+public:
+ enum level
+ {
+ L_OFF = 0,
+ L_DEBUG = 1,
+ L_INFO = 2,
+ L_WARNING = 3,
+ L_ERROR = 4,
+ L_FATAL = 5
+ };
+
+public:
+ ~Logger();
+
+ LoggerManager const& logging_manager() const;
+
+ void level(enum level level);
+
+ enum level level() const;
+
+ char const* name() const
+ {
+ return name_.c_str();
+ }
+
+ boost::shared_ptr<LoggerManager> manager() const;
+
+ void debug(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_DEBUG, format, ap);
+ va_end(ap);
+ }
+
+ void info(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_INFO, format, ap);
+ va_end(ap);
+ }
+
+ void warn(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_WARNING, format, ap);
+ va_end(ap);
+ }
+
+ void error(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_ERROR, format, ap);
+ va_end(ap);
+ }
+
+ void fatal(char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(L_FATAL, format, ap);
+ va_end(ap);
+ }
+
+ void log(enum level lv, char const* format, ...)
+ {
+ va_list ap;
+ va_start(ap, format);
+ logv(lv, format, ap);
+ va_end(ap);
+ }
+
+ void logv(enum level lv, char const* format, va_list ap);
+
+ void flush();
+
+ Logger(LoggerManagerRegistry const& registry, char const* name);
+
+ static Logger& get_logger(char const* name);
+
+ static char const* stringize_error_level(enum level lv);
+
+private:
+ void ensure_initialized();
+
+protected:
+ LoggerManagerRegistry const& registry_;
+ std::string const name_;
+ boost::shared_ptr<LoggerManager> manager_;
+ enum level level_;
+ std::vector<boost::shared_ptr<LogAppender> > appenders_;
+};
+
+class LoggerManager: boost::noncopyable
+{
+ friend class Logger;
+
+public:
+ void level(enum Logger::level level);
+
+ enum Logger::level level() const;
+
+ char const* name() const;
+
+ std::vector<boost::shared_ptr<LogAppender> > const& appenders() const;
+
+ void add_appender(boost::shared_ptr<LogAppender> const& appender);
+
+ LoggerManager(char const* name, enum Logger::level level = Logger::L_WARNING);
+ // LoggerManager(char const* name, enum Logger::level level = Logger::L_INFO);
+
+ static void register_logger_manager(char const* logger_name_pattern,
+ boost::shared_ptr<LoggerManager> const& manager);
+
+ static boost::shared_ptr<LoggerManager> get_logger_manager(char const* logger_name_patern);
+
+protected:
+ void manage(Logger* logger);
+
+protected:
+ std::string const name_;
+ enum Logger::level level_;
+ std::set<Logger*> managed_loggers_;
+ std::vector<boost::shared_ptr<LogAppender> > appenders_;
+};
+
+class LogAppender
+{
+public:
+ virtual ~LogAppender();
+
+ virtual void flush() = 0;
+
+ virtual void operator()(enum Logger::level lv,
+ char const* name, char const** chunks) = 0;
+};
+
+#define LOG_DEBUG(args) if (log_.level() == Logger::L_DEBUG) log_.debug args
+
+#define LOG_INFO(args) if (enum Logger::level const level = log_.level()) if (level <= Logger::L_INFO) log_.info args
+
+#define LOG_WARNING(args) if (enum Logger::level const level = log_.level()) if (level <= Logger::L_WARNING) log_.warn args
+
+#endif /* LOGGER_HPP */
diff --git a/ecell4/egfrd/MatrixSpace.hpp b/ecell4/egfrd/MatrixSpace.hpp
new file mode 100644
index 0000000..843e001
--- /dev/null
+++ b/ecell4/egfrd/MatrixSpace.hpp
@@ -0,0 +1,642 @@
+#ifndef MATRIX_SPACE_HPP
+#define MATRIX_SPACE_HPP
+
+// #include <iostream>
+#include <cstddef>
+#include <algorithm>
+#include <iterator>
+#include <boost/multi_array.hpp>
+#include <boost/mpl/if.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/difference_type.hpp>
+// #include "Vector3.hpp"
+#include "Real3Type.hpp"
+#include "sorted_list.hpp"
+#include "utils/array_helper.hpp"
+#include "utils/get_default_impl.hpp"
+#include "utils/range.hpp"
+#include "utils/unassignable_adapter.hpp"
+#include "utils/get_default_impl.hpp"
+
+#include <ecell4/core/Integer3.hpp>
+
+
+template<typename Tobj_, typename Tkey_,
+ template<typename, typename> class MFget_mapper_ =
+ get_default_impl::std::template map>
+class MatrixSpace
+{
+public:
+ typedef typename Tobj_::length_type length_type;
+ typedef Tkey_ key_type;
+ typedef Tobj_ mapped_type;
+ // typedef Vector3<length_type> position_type;
+ typedef ecell4::Real3 position_type;
+
+ // typedef std::pair<const key_type, mapped_type> value_type;
+ // typedef unassignable_adapter<value_type, get_default_impl::std::vector> all_values_type;
+ typedef std::pair<key_type, mapped_type> value_type;
+ typedef std::vector<value_type> all_values_type;
+
+ typedef sorted_list<std::vector<typename all_values_type::size_type> > cell_type;
+ typedef boost::multi_array<cell_type, 3> matrix_type;
+ typedef typename cell_type::size_type size_type;
+ typedef boost::array<typename matrix_type::size_type, 3>
+ cell_index_type;
+ typedef boost::array<typename matrix_type::difference_type, 3>
+ cell_offset_type;
+ typedef typename MFget_mapper_<key_type, typename all_values_type::size_type>::type
+ key_to_value_mapper_type;
+
+ typedef typename all_values_type::iterator iterator;
+ typedef typename all_values_type::const_iterator const_iterator;
+ typedef typename all_values_type::reference reference;
+ typedef typename all_values_type::const_reference const_reference;
+
+ typedef ecell4::Integer3 matrix_sizes_type;
+
+private:
+ typedef std::pair<key_type, mapped_type> nonconst_value_type;
+
+public:
+
+ MatrixSpace(
+ const position_type& edge_lengths, const matrix_sizes_type& matrix_sizes)
+ : edge_lengths_(edge_lengths),
+ cell_sizes_(
+ edge_lengths[0] / matrix_sizes[0],
+ edge_lengths[1] / matrix_sizes[1],
+ edge_lengths[2] / matrix_sizes[2]),
+ matrix_(
+ boost::extents[matrix_sizes[0]][matrix_sizes[1]][matrix_sizes[2]])
+ {
+ ;
+ }
+
+ // ~MatrixSpace()
+ // {
+ // std::cerr << "MatrixSpace was released." << std::endl; //XXX: DEBUG
+ // }
+
+ inline cell_index_type index(const position_type& pos,
+ double t = 1e-10) const
+ {
+ return array_gen<typename matrix_type::size_type>(
+ static_cast<typename matrix_type::size_type>(
+ pos[0] / cell_sizes_[0]) % matrix_.shape()[0],
+ static_cast<typename matrix_type::size_type>(
+ pos[1] / cell_sizes_[1]) % matrix_.shape()[1],
+ static_cast<typename matrix_type::size_type>(
+ pos[2] / cell_sizes_[2]) % matrix_.shape()[2]);
+ }
+
+ inline bool offset_index(
+ cell_index_type& i,
+ const cell_offset_type& o) const
+ {
+ if ((o[0] < 0 && static_cast<size_type>(-o[0]) > i[0])
+ || (matrix_.shape()[0] - o[0] <= i[0])
+ || (o[1] < 0 && static_cast<size_type>(-o[1]) > i[1])
+ || (matrix_.shape()[1] - o[1] <= i[1])
+ || (o[2] < 0 && static_cast<size_type>(-o[2]) > i[2])
+ || (matrix_.shape()[2] - o[2] <= i[2]))
+ {
+ return false;
+ }
+ i[0] += o[0];
+ i[1] += o[1];
+ i[2] += o[2];
+ return true;
+ }
+
+ inline position_type offset_index_cyclic(cell_index_type& i,
+ const cell_offset_type& o) const
+ {
+ position_type retval;
+
+ if (o[0] < 0 &&
+ static_cast<typename matrix_type::size_type>(-o[0]) > i[0])
+ {
+ typename matrix_type::size_type t(
+ (i[0] + matrix_.shape()[0] - (-o[0] % matrix_.shape()[0])) %
+ matrix_.shape()[0]);
+ retval[0]
+ = (o[0] -
+ static_cast<typename matrix_type::difference_type>
+ (t - i[0])) * cell_sizes_[0];
+ i[0] = t;
+ }
+ else if (matrix_.shape()[0] - o[0] <= i[0])
+ {
+ typename matrix_type::size_type t(
+ (i[0] + (o[0] % matrix_.shape()[0])) % matrix_.shape()[0]);
+ retval[0]
+ = (o[0] -
+ static_cast<typename matrix_type::difference_type>
+ (t - i[0])) * cell_sizes_[0];
+ i[0] = t;
+ }
+ else
+ {
+ i[0] += o[0];
+ }
+
+ if (o[1] < 0 &&
+ static_cast<typename matrix_type::size_type>(-o[1]) > i[1])
+ {
+ typename matrix_type::size_type t(
+ (i[1] + matrix_.shape()[1] - (-o[1] % matrix_.shape()[1])) %
+ matrix_.shape()[1]);
+ retval[1] = (o[1] - static_cast<typename matrix_type::difference_type>(t - i[1])) * cell_sizes_[1];
+ i[1] = t;
+ }
+ else if (matrix_.shape()[1] - o[1] <= i[1])
+ {
+ typename matrix_type::size_type t(
+ (i[1] + (o[1] % matrix_.shape()[1])) % matrix_.shape()[1]);
+ retval[1] = (o[1] - static_cast<typename matrix_type::difference_type>(t - i[1])) * cell_sizes_[1];
+ i[1] = t;
+ }
+ else
+ {
+ i[1] += o[1];
+ }
+
+ if (o[2] < 0 &&
+ static_cast<typename matrix_type::size_type>(-o[2]) > i[2])
+ {
+ typename matrix_type::size_type t(
+ (i[2] + matrix_.shape()[2] - (-o[2] % matrix_.shape()[2])) %
+ matrix_.shape()[2]);
+ retval[2] = (o[2] - static_cast<typename matrix_type::difference_type>(t - i[2])) * cell_sizes_[2];
+ i[2] = t;
+ }
+ else if (matrix_.shape()[2] - o[2] <= i[2])
+ {
+ typename matrix_type::size_type t(
+ (i[2] + (o[2] % matrix_.shape()[2])) % matrix_.shape()[2]);
+ retval[2] = (o[2] - static_cast<typename matrix_type::difference_type>(t - i[2])) * cell_sizes_[2];
+ i[2] = t;
+ }
+ else
+ {
+ i[2] += o[2];
+ }
+
+ return retval;
+ }
+
+ inline const cell_type& cell(const cell_index_type& i) const
+ {
+ return matrix_[i[0]][i[1]][i[2]];
+ }
+
+ inline cell_type& cell(const cell_index_type& i)
+ {
+ return matrix_[i[0]][i[1]][i[2]];
+ }
+
+ inline const position_type& edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ inline const position_type& cell_sizes() const
+ {
+ return cell_sizes_;
+ }
+
+ inline const matrix_sizes_type matrix_sizes() const
+ {
+ typedef typename matrix_type::size_type matrix_size_type;
+ const matrix_size_type* sizes(matrix_.shape());
+ return matrix_sizes_type(sizes[0], sizes[1], sizes[2]);
+ }
+
+ inline size_type size() const
+ {
+ return values_.size();
+ }
+
+ inline iterator update(iterator const& old_value, const value_type& v)
+ {
+ cell_type* new_cell(&cell(index(v.second.position())));
+ cell_type* old_cell(0);
+
+ if (old_value != values_.end())
+ old_cell = &cell(index((*old_value).second.position()));
+
+ if (new_cell == old_cell)
+ {
+ reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+ return old_value;
+ }
+ else
+ {
+ typename all_values_type::size_type index(0);
+
+ if (old_cell)
+ {
+ reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+
+ typename cell_type::iterator i(
+ old_cell->find(old_value - values_.begin()));
+ index = *i;
+ old_cell->erase(i);
+ new_cell->push(index);
+ }
+ else
+ {
+ index = values_.size();
+ values_.push_back(v);
+ new_cell->push(index);
+ rmap_[v.first] = index;
+ }
+ return values_.begin() + index;
+ }
+ }
+
+ inline std::pair<iterator, bool> update(const value_type& v)
+ {
+ cell_type* new_cell(&cell(index(v.second.position())));
+ typename all_values_type::iterator old_value(values_.end());
+ cell_type* old_cell(0);
+
+ {
+ typename key_to_value_mapper_type::const_iterator i(rmap_.find(v.first));
+ if (i != rmap_.end())
+ {
+ old_value = values_.begin() + (*i).second;
+ old_cell = &cell(index(old_value->second.position()));
+ }
+ }
+
+ if (new_cell == old_cell)
+ {
+ reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+ return std::pair<iterator, bool>(old_value, false);
+ }
+ else
+ {
+ typename all_values_type::size_type index(0);
+
+ if (old_cell)
+ {
+ reinterpret_cast<nonconst_value_type&>(*old_value) = v;
+
+ typename cell_type::iterator i(
+ old_cell->find(old_value - values_.begin()));
+ index = *i;
+ old_cell->erase(i);
+ new_cell->push(index);
+ return std::pair<iterator, bool>(values_.begin() + index, false);
+ }
+ else
+ {
+ index = values_.size();
+ values_.push_back(v);
+ new_cell->push(index);
+ rmap_[v.first] = index;
+ return std::pair<iterator, bool>(values_.begin() + index, true);
+ }
+ }
+ }
+
+ inline bool erase(iterator const& i)
+ {
+ if (end() == i)
+ {
+ return false;
+ }
+
+ typename all_values_type::size_type const old_index(i - values_.begin());
+
+ bool is_succeeded(cell(index((*i).second.position())).erase(old_index));
+ BOOST_ASSERT(is_succeeded);
+ // BOOST_ASSERT(cell(index((*i).second.position())).erase(old_index));
+ rmap_.erase((*i).first);
+
+ typename all_values_type::size_type const last_index(values_.size() - 1);
+
+ if (old_index < last_index)
+ {
+ value_type const& last(values_[last_index]);
+ cell_type& old_c(cell(index(last.second.position())));
+ is_succeeded = old_c.erase(last_index);
+ BOOST_ASSERT(is_succeeded);
+ // BOOST_ASSERT(old_c.erase(last_index));
+ old_c.push(old_index);
+ rmap_[last.first] = old_index;
+ reinterpret_cast<nonconst_value_type&>(*i) = last;
+ }
+ values_.pop_back();
+ return true;
+ }
+
+ inline bool erase(const key_type& k)
+ {
+ typename key_to_value_mapper_type::const_iterator p(rmap_.find(k));
+ if (rmap_.end() == p)
+ {
+ return false;
+ }
+ return erase(values_.begin() + (*p).second);
+ }
+
+ inline void clear()
+ {
+ for (typename matrix_type::element *p(matrix_.data()),
+ *e(matrix_.data()
+ + matrix_.num_elements());
+ p != e; ++p)
+ {
+ (*p).clear();
+ }
+ rmap_.clear();
+ }
+
+ inline iterator begin()
+ {
+ return values_.begin();
+ }
+
+ inline const_iterator begin() const
+ {
+ return values_.begin();
+ }
+
+ inline iterator end()
+ {
+ return values_.end();
+ }
+
+ inline const_iterator end() const
+ {
+ return values_.end();
+ }
+
+ inline iterator find(const key_type& k)
+ {
+ typename key_to_value_mapper_type::const_iterator p(rmap_.find(k));
+ if (rmap_.end() == p)
+ {
+ return values_.end();
+ }
+ return values_.begin() + (*p).second;
+ }
+
+ inline const_iterator find(const key_type& k) const
+ {
+ typename key_to_value_mapper_type::const_iterator p(rmap_.find(k));
+ if (rmap_.end() == p)
+ {
+ return values_.end();
+ }
+ return values_.begin() + (*p).second;
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor(const cell_index_type& idx, Tcollect_& collector)
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_loops<Tcollect_>(idx, collector);
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor(const cell_index_type& idx, Tcollect_ const& collector)
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_loops<Tcollect_ const>(idx, collector);
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor(const cell_index_type& idx, Tcollect_& collector) const
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_loops<Tcollect_>(idx, collector);
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor(const cell_index_type& idx, Tcollect_ const& collector) const
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_loops<Tcollect_ const>(idx, collector);
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_cyclic(const cell_index_type& idx,
+ Tcollect_& collector)
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_cyclic_loops<Tcollect_>(idx, collector);
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_cyclic(const cell_index_type& idx,
+ Tcollect_ const& collector)
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_cyclic_loops<Tcollect_ const>(idx, collector);
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_cyclic(const cell_index_type& idx,
+ Tcollect_& collector) const
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_cyclic_loops<Tcollect_>(idx, collector);
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_cyclic(const cell_index_type& idx,
+ Tcollect_ const& collector) const
+ {
+ if(size() == 0)
+ {
+ return;
+ }
+ each_neighbor_cyclic_loops<Tcollect_ const>(idx, collector);
+ }
+
+private:
+ std::pair<cell_type*, cell_type*> cell_range()
+ {
+ return std::make_pair(
+ matrix_.origin(), matrix_.origin() + matrix_.num_elements());
+ }
+
+ std::pair<cell_type const*, cell_type const*> cell_range() const
+ {
+ return std::make_pair(
+ matrix_.origin(), matrix_.origin() + matrix_.num_elements());
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_loops(const cell_index_type& idx,
+ Tcollect_& collector) const
+ {
+ cell_offset_type off;
+
+ for (off[2] = -1; off[2] <= 1; ++off[2])
+ {
+ for (off[1] = -1; off[1] <= 1; ++off[1])
+ {
+ for (off[0] = -1; off[0] <= 1; ++off[0])
+ {
+ cell_index_type _idx(idx);
+ if (!offset_index(_idx, off)) {
+ continue;
+ }
+ cell_type const& c(cell(_idx));
+ for (typename cell_type::const_iterator i(c.begin()); i != c.end(); ++i)
+ {
+ collector(values_.begin() + *i, position_type());
+ }
+ }
+ }
+ }
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_loops(const cell_index_type& idx,
+ Tcollect_& collector)
+ {
+ cell_offset_type off;
+
+ for (off[2] = -1; off[2] <= 1; ++off[2])
+ {
+ for (off[1] = -1; off[1] <= 1; ++off[1])
+ {
+ for (off[0] = -1; off[0] <= 1; ++off[0])
+ {
+ cell_index_type _idx(idx);
+ if (!offset_index(_idx, off)) {
+ continue;
+ }
+ cell_type const& c(cell(_idx));
+ for (typename cell_type::const_iterator i(c.begin()); i != c.end(); ++i)
+ {
+ collector(values_.begin() + *i, position_type());
+ }
+ }
+ }
+ }
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_cyclic_loops(const cell_index_type& idx,
+ Tcollect_& collector) const
+ {
+ cell_offset_type off;
+
+ for (off[2] = -1; off[2] <= 1; ++off[2])
+ {
+ for (off[1] = -1; off[1] <= 1; ++off[1])
+ {
+ for (off[0] = -1; off[0] <= 1; ++off[0])
+ {
+ cell_index_type _idx(idx);
+ const position_type pos_off(offset_index_cyclic(_idx, off));
+ cell_type const& c(cell(_idx));
+ for (typename cell_type::const_iterator i(c.begin()); i != c.end(); ++i)
+ {
+ collector(values_.begin() + *i, pos_off);
+ }
+ }
+ }
+ }
+ }
+
+ template<typename Tcollect_>
+ inline void each_neighbor_cyclic_loops(const cell_index_type& idx,
+ Tcollect_& collector)
+ {
+ cell_offset_type off;
+
+ for (off[2] = -1; off[2] <= 1; ++off[2])
+ {
+ for (off[1] = -1; off[1] <= 1; ++off[1])
+ {
+ for (off[0] = -1; off[0] <= 1; ++off[0])
+ {
+ cell_index_type _idx(idx);
+ const position_type pos_off(offset_index_cyclic(_idx, off));
+ cell_type const& c(cell(_idx));
+ for (typename cell_type::const_iterator i(c.begin()); i != c.end(); ++i)
+ {
+ collector(values_.begin() + *i, pos_off);
+ }
+ }
+ }
+ }
+ }
+
+private:
+ const position_type edge_lengths_;
+ const position_type cell_sizes_;
+ matrix_type matrix_;
+ key_to_value_mapper_type rmap_;
+ all_values_type values_;
+};
+
+template<typename T_, typename Tkey_,
+ template<typename, typename> class MFget_mapper_>
+static inline typename MatrixSpace<T_, Tkey_, MFget_mapper_>::cell_index_type&
+operator+=(
+ typename MatrixSpace<T_,
+ Tkey_, MFget_mapper_>::cell_index_type& lhs,
+ const typename MatrixSpace<T_,
+ Tkey_, MFget_mapper_>::cell_offset_type& rhs)
+{
+ rhs[0] += lhs[0];
+ rhs[1] += lhs[1];
+ rhs[2] += lhs[2];
+ return rhs;
+}
+
+template<typename T_, typename Tkey_,
+ template<typename, typename> class MFget_mapper_>
+struct is_sized<MatrixSpace<T_, Tkey_, MFget_mapper_> >: boost::mpl::true_ {};
+
+template<typename T_, typename Tkey_,
+ template<typename, typename> class MFget_mapper_>
+struct range_size<MatrixSpace<T_, Tkey_, MFget_mapper_> >
+{
+ typedef typename MatrixSpace<T_, Tkey_, MFget_mapper_>::size_type type;
+};
+
+template<typename T_, typename Tkey_,
+ template<typename, typename> class MFget_mapper_>
+struct range_size_retriever<MatrixSpace<T_, Tkey_, MFget_mapper_> >
+{
+ typedef MatrixSpace<T_, Tkey_, MFget_mapper_> argument_type;
+ typedef typename range_size<argument_type>::type result_type;
+
+ result_type operator()(argument_type const& range) const
+ {
+ return range.size();
+ }
+};
+
+#endif /* MATRIX_SPACE_HPP */
diff --git a/ecell4/egfrd/Multi.hpp b/ecell4/egfrd/Multi.hpp
new file mode 100644
index 0000000..3d6bba3
--- /dev/null
+++ b/ecell4/egfrd/Multi.hpp
@@ -0,0 +1,531 @@
+#ifndef MULTI_HPP
+#define MULTI_HPP
+
+#include <boost/scoped_ptr.hpp>
+#include <boost/foreach.hpp>
+#include <boost/algorithm/string/join.hpp>
+
+#include <ecell4/core/config.h>
+#include <ecell4/core/comparators.hpp>
+#ifdef WIN32_MSC
+#include <boost/container/map.hpp>
+#endif
+namespace win32_workaround
+{
+template <typename Key, typename T>
+struct get_mapper_mf
+{
+#ifdef WIN32_MSC
+ typedef boost::container::map<Key, T> type;
+#else
+ typedef std::map<Key, T> type;
+#endif
+};
+}
+
+#include "exceptions.hpp"
+#include "Domain.hpp"
+#include "ParticleContainer.hpp"
+#include "ParticleContainerBase.hpp"
+// #include "Sphere.hpp"
+// #include "BDSimulator.hpp"
+#include "BDPropagator.hpp"
+#include "Logger.hpp"
+#include "PairGreensFunction.hpp"
+#include "VolumeClearer.hpp"
+#include "utils/array_helper.hpp"
+#include "utils/range.hpp"
+
+template<typename Ttraits_>
+class MultiParticleContainer
+ : public Ttraits_::world_type::particle_container_type
+{
+public:
+
+ typedef typename Ttraits_::world_type::particle_container_type base_type;
+ typedef typename Ttraits_::world_type world_type;
+ typedef typename world_type::traits_type traits_type;
+ // typedef ParticleContainerUtils<traits_type> utils;
+
+ typedef typename traits_type::particle_type particle_type;
+ typedef typename traits_type::particle_shape_type particle_shape_type;
+ typedef typename traits_type::molecule_info_type molecule_info_type;
+ typedef typename traits_type::species_id_type species_id_type;
+ typedef typename traits_type::position_type position_type;
+ typedef typename traits_type::particle_id_type particle_id_type;
+ typedef typename traits_type::length_type length_type;
+ typedef typename traits_type::size_type size_type;
+ typedef typename traits_type::structure_id_type structure_id_type;
+ typedef typename traits_type::structure_type structure_type;
+ typedef typename traits_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::particle_id_pair_generator
+ particle_id_pair_generator;
+ typedef typename traits_type::particle_id_pair_and_distance
+ particle_id_pair_and_distance;
+ typedef typename traits_type::particle_id_pair_and_distance_list
+ particle_id_pair_and_distance_list;
+
+ typedef typename base_type::transaction_type transaction_type;
+
+ //XXX: typedef std::map<particle_id_type, particle_type> particle_map;
+ typedef typename win32_workaround::get_mapper_mf<particle_id_type, particle_type>::type particle_map;
+ typedef sized_iterator_range<typename particle_map::const_iterator> particle_id_pair_range;
+
+ typedef typename world_type::particle_container_type::time_type time_type;
+
+ virtual ~MultiParticleContainer() {}
+
+ virtual ecell4::Integer num_particles() const
+ {
+ return particles_.size();
+ }
+
+ // virtual size_type num_particles() const
+ // {
+ // return particles_.size();
+ // }
+
+ virtual const position_type& edge_lengths() const
+ {
+ return world_.edge_lengths();
+ }
+
+ // virtual molecule_info_type const& find_molecule_info(species_id_type const& id) const
+ // {
+ // return world_.find_molecule_info(id);
+ // }
+
+ // virtual molecule_info_type const& get_molecule_info(species_id_type const& id)
+ // {
+ // return world_.get_molecule_info(id);
+ // }
+
+ virtual molecule_info_type get_molecule_info(species_id_type const& id) const
+ {
+ return world_.get_molecule_info(id);
+ }
+
+ virtual boost::shared_ptr<structure_type> get_structure(structure_id_type const& id) const
+ {
+ return world_.get_structure(id);
+ }
+
+ virtual std::pair<particle_id_pair, bool> new_particle(species_id_type const& sid,
+ position_type const& pos)
+ {
+ std::pair<particle_id_pair, bool> const retval(world_.new_particle(sid, pos));
+ particles_.insert(retval.first);
+ return retval;
+ }
+
+ virtual bool update_particle(const particle_id_type& pid, const particle_type& p)
+ {
+ world_.update_particle(pid, p);
+ typename particle_map::iterator const i(particles_.find(pid));
+ if (i != particles_.end())
+ {
+ (*i).second = p;
+ return false;
+ }
+ else
+ {
+ particles_.insert(i, std::make_pair(pid, p));
+ return true;
+ }
+ }
+
+ virtual void remove_particle(particle_id_type const& id)
+ {
+ world_.remove_particle(id);
+ particles_.erase(id);
+ }
+
+ virtual particle_id_pair get_particle(particle_id_type const& id) const
+ {
+ typename particle_map::const_iterator i(particles_.find(id));
+ if (particles_.end() == i)
+ {
+ throw not_found(std::string("No such particle: id=")
+ + boost::lexical_cast<std::string>(id));
+ }
+ return *i;
+ }
+
+ virtual bool has_particle(particle_id_type const& id) const
+ {
+ return particles_.end() != particles_.find(id);
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s) const
+ {
+ return check_overlap(s, array_gen<particle_id_type>());
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore) const
+ {
+ return check_overlap(s, array_gen(ignore));
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore1, particle_id_type const& ignore2) const
+ {
+ return check_overlap(s, array_gen(ignore1, ignore2));
+ }
+
+ template<typename Tsph_, typename Tset_>
+ particle_id_pair_and_distance_list check_overlap(Tsph_ const& s, Tset_ const& ignore) const
+ {
+ particle_id_pair_and_distance_list retval;
+ for (typename particle_map::const_iterator i(particles_.begin()),
+ e(particles_.end());
+ i != e; ++i)
+ {
+ length_type const dist(world_.distance(shape((*i).second), s.position()));
+ if (dist < s.radius() && !collection_contains(ignore, (*i).first))
+ {
+ retval.push_back(std::make_pair(*i, dist));
+ }
+ }
+ std::sort(retval.begin(), retval.end(),
+ ecell4::utils::pair_second_element_comparator<particle_id_pair, length_type>());
+ return retval;
+ }
+
+ virtual transaction_type* create_transaction()
+ {
+ return new TransactionImpl<MultiParticleContainer>(*this);
+ }
+
+ virtual length_type distance(position_type const& lhs,
+ position_type const& rhs) const
+ {
+ return world_.distance(lhs, rhs);
+ }
+
+ virtual position_type apply_boundary(position_type const& v) const
+ {
+ return world_.apply_boundary(v);
+ }
+
+ // virtual length_type apply_boundary(length_type const& v) const
+ // {
+ // return world_.apply_boundary(v);
+ // }
+
+ virtual position_type periodic_transpose(position_type const& p0, position_type const& p1) const
+ {
+ return world_.periodic_transpose(p0, p1);
+ }
+
+ // virtual length_type periodic_transpose(length_type const& p0, length_type const& p1) const
+ // {
+ // return world_.periodic_transpose(p0, p1);
+ // }
+
+ particle_id_pair_range get_particles_range() const
+ {
+ return particle_id_pair_range(particles_.begin(), particles_.end(),
+ particles_.size());
+ }
+
+ MultiParticleContainer(world_type& world): world_(world) {}
+
+ /** ecell4::Space
+ */
+ // virtual const time_type& t() const
+ virtual const time_type t() const
+ {
+ return world_.t();
+ }
+
+ virtual void set_t(const time_type& t)
+ {
+ world_.set_t(t);
+ }
+
+private:
+ world_type& world_;
+ particle_map particles_;
+};
+
+template<typename Tsim_>
+class Multi: public Domain<typename Tsim_::traits_type>
+{
+public:
+
+ typedef Tsim_ simulator_type;
+ typedef typename simulator_type::traits_type traits_type;
+ typedef Domain<traits_type> base_type;
+ typedef typename traits_type::world_type world_type;
+
+ typedef typename world_type::particle_type particle_type;
+ typedef typename world_type::particle_shape_type particle_shape_type;
+ typedef typename world_type::molecule_info_type molecule_info_type;
+ typedef typename world_type::species_id_type species_id_type;
+ typedef typename world_type::position_type position_type;
+ typedef typename world_type::particle_id_type particle_id_type;
+ typedef typename world_type::length_type length_type;
+ typedef typename world_type::size_type size_type;
+ typedef typename world_type::structure_type structure_type;
+ typedef typename world_type::particle_id_pair particle_id_pair;
+ typedef typename world_type::particle_id_pair_and_distance
+ particle_id_pair_and_distance;
+ typedef typename world_type::particle_id_pair_and_distance_list
+ particle_id_pair_and_distance_list;
+
+ typedef typename traits_type::shell_id_type shell_id_type;
+ typedef typename traits_type::domain_id_type identifier_type;
+ typedef typename traits_type::template shell_generator<
+ ecell4::Sphere>::type spherical_shell_type;
+ // typedef typename traits_type::template shell_generator<
+ // typename simulator_type::sphere_type>::type spherical_shell_type;
+ typedef std::pair<const typename traits_type::shell_id_type, spherical_shell_type> spherical_shell_id_pair;
+ typedef typename traits_type::reaction_record_type reaction_record_type;
+
+ //XXX: typedef std::map<shell_id_type, spherical_shell_type> spherical_shell_map;
+ typedef typename win32_workaround::get_mapper_mf<shell_id_type, spherical_shell_type>::type spherical_shell_map;
+ typedef sized_iterator_range<typename spherical_shell_map::const_iterator> spherical_shell_id_pair_range;
+ typedef MultiParticleContainer<traits_type> multi_particle_container_type;
+
+ enum event_kind
+ {
+ NONE,
+ ESCAPE,
+ REACTION,
+ NUM_MULTI_EVENT_KINDS
+ };
+
+private:
+ struct last_reaction_setter: ReactionRecorder<reaction_record_type>
+ {
+ virtual ~last_reaction_setter() {}
+
+ virtual void operator()(reaction_record_type const& rec)
+ {
+ outer_.last_reaction_.swap(const_cast<reaction_record_type&>(rec));
+ }
+
+ last_reaction_setter(Multi& outer): outer_(outer) {}
+
+ Multi& outer_;
+ };
+
+ struct volume_clearer: VolumeClearer<particle_shape_type, particle_id_type>
+ {
+ virtual ~volume_clearer() {}
+
+ virtual bool operator()(particle_shape_type const& shape, particle_id_type const& ignore)
+ {
+ if (!outer_.within_shell(shape))
+ {
+ outer_.last_event_ = ESCAPE;
+ return outer_.clear_volume(shape, ignore);
+ }
+ return true;
+ }
+
+ virtual bool operator()(particle_shape_type const& shape, particle_id_type const& ignore0, particle_id_type const& ignore1)
+ {
+ if (!outer_.within_shell(shape))
+ {
+ outer_.last_event_ = ESCAPE;
+ return outer_.clear_volume(shape, ignore0, ignore1);
+ }
+ return true;
+ }
+
+ volume_clearer(Multi& outer): outer_(outer) {}
+
+ Multi& outer_;
+ };
+
+ friend struct volume_clearer;
+
+public:
+ virtual ~Multi() {}
+
+ virtual char const* type_name() const
+ {
+ return "Multi";
+ }
+
+ virtual std::string as_string() const
+ {
+ return (boost::format(
+ "%s(id=%s, event=%s, last_time=%.16g, dt=%.16g, particles=[%s])") %
+ type_name() %
+ boost::lexical_cast<std::string>(base_type::id_).c_str() %
+ boost::lexical_cast<std::string>(base_type::event_.first).c_str() %
+ base_type::last_time_ % base_type::dt_ %
+ stringize_and_join(
+ make_select_first_range(pc_.get_particles_range()),
+ ", ")).str();
+ }
+
+ Multi(identifier_type const& id, simulator_type& main, Real dt_factor)
+ : base_type(id), main_(main), pc_(*main.world()), dt_factor_(dt_factor),
+ shells_(), last_event_(NONE)
+ {
+ BOOST_ASSERT(dt_factor > 0.);
+ base_type::dt_ = dt_factor_ * determine_dt(*main_.world());
+ // base_type::dt_ = dt_factor_ * BDSimulator<traits_type>::determine_dt(*main_.world());
+ }
+
+ static Real determine_dt(world_type const& world)
+ {
+ Real D_max(0.), radius_min(std::numeric_limits<Real>::max());
+
+ BOOST_FOREACH(molecule_info_type s, world.get_molecule_info_range())
+ {
+ if (D_max < s.D)
+ D_max = s.D;
+ if (radius_min > s.radius)
+ radius_min = s.radius;
+ }
+ return pow_2(radius_min * 2) / (D_max * 2);
+ }
+
+ event_kind const& last_event() const
+ {
+ return last_event_;
+ }
+
+ reaction_record_type const& last_reaction() const
+ {
+ return last_reaction_;
+ }
+
+ bool has_particle(particle_id_type const& pid) const
+ {
+ return pc_.has_particle(pid);
+ }
+
+ bool add_particle(particle_id_pair const& pp)
+ {
+ return pc_.update_particle(pp.first, pp.second);
+ }
+
+ bool add_shell(spherical_shell_id_pair const& sp)
+ {
+ spherical_shell_id_pair new_sp(sp);
+ new_sp.second.did() = base_type::id();
+ return shells_.insert(new_sp).second;
+ }
+
+ spherical_shell_id_pair_range get_shells() const
+ {
+ return spherical_shell_id_pair_range(shells_.begin(), shells_.end(), shells_.size());
+ }
+
+ virtual typename Domain<traits_type>::size_type num_shells() const
+ {
+ return shells_.size();
+ }
+
+ virtual typename Domain<traits_type>::size_type multiplicity() const
+ {
+ return pc_.num_particles();
+ }
+
+ virtual void accept(ImmutativeDomainVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ virtual void accept(MutativeDomainVisitor<traits_type> const& visitor)
+ {
+ visitor(*this);
+ }
+
+ bool within_shell(particle_shape_type const& sphere) const
+ {
+ for (typename spherical_shell_map::const_iterator
+ i(shells_.begin()), e(shells_.end()); i != e; ++i)
+ {
+ spherical_shell_id_pair const& sp(*i);
+ position_type ppos(main_.world()->periodic_transpose(sphere.position(), (sp).second.position()));
+ if (distance(ppos, (sp).second.shape().position()) < (sp).second.shape().radius() - sphere.radius())
+ {
+ return true;
+ }
+ }
+ return false;
+ }
+
+ bool clear_volume(particle_shape_type const& shape, particle_id_type const& ignore) const
+ {
+ LOG_DEBUG(("clear_volume was called here."));
+ main_.clear_volume(shape, base_type::id_);
+
+ const particle_id_pair_and_distance_list overlapped(
+ main_.world()->check_overlap(shape, ignore));
+ if (overlapped.size() > 0)
+ {
+ return false;
+ }
+ return true;
+ // return (main_.world()->no_overlap(shape, ignore));
+ }
+
+ bool clear_volume(particle_shape_type const& shape, particle_id_type const& ignore0, particle_id_type const& ignore1) const
+ {
+ LOG_DEBUG(("clear_volume was called here."));
+ main_.clear_volume(shape, base_type::id_);
+
+ const particle_id_pair_and_distance_list overlapped(
+ main_.world()->check_overlap(shape, ignore0, ignore1));
+ if (overlapped.size() > 0)
+ {
+ return false;
+ }
+ return true;
+ // return (main_.world()->no_overlap(shape, ignore0, ignore1));
+ }
+
+ typename multi_particle_container_type::particle_id_pair_range
+ get_particles_range() const
+ {
+ return pc_.get_particles_range();
+ }
+
+ void step()
+ {
+ boost::scoped_ptr<
+ typename multi_particle_container_type::transaction_type>
+ tx(pc_.create_transaction());
+ typedef typename multi_particle_container_type::transaction_type::particle_id_pair_generator particle_id_pair_generator;
+ typedef typename multi_particle_container_type::transaction_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+ last_reaction_setter rs(*this);
+ volume_clearer vc(*this);
+ BDPropagator<traits_type> ppg(
+ *tx, *main_.network_rules(), main_.rng(),
+ base_type::dt_,
+ 1 /* FIXME: dissociation_retry_moves */, &rs, &vc,
+ make_select_first_range(pc_.get_particles_range()));
+
+ last_event_ = NONE;
+
+ while (ppg())
+ {
+ if (last_reaction_)
+ {
+ last_event_ = REACTION;
+ break;
+ }
+ }
+ }
+
+protected:
+ simulator_type& main_;
+ multi_particle_container_type pc_;
+ Real dt_factor_;
+ spherical_shell_map shells_;
+ event_kind last_event_;
+ reaction_record_type last_reaction_;
+
+ static Logger& log_;
+};
+
+template<typename Tsim_>
+Logger& Multi<Tsim_>::log_(Logger::get_logger("ecell.Multi"));
+
+#endif /* MULTI_HPP */
diff --git a/ecell4/egfrd/NEWS b/ecell4/egfrd/NEWS
new file mode 100644
index 0000000..e69de29
diff --git a/ecell4/egfrd/NetworkRulesAdapter.hpp b/ecell4/egfrd/NetworkRulesAdapter.hpp
new file mode 100644
index 0000000..0afb06e
--- /dev/null
+++ b/ecell4/egfrd/NetworkRulesAdapter.hpp
@@ -0,0 +1,207 @@
+#ifndef __ECELL4_EGFRD_NETWORK_RULES_ADAPTER
+#define __ECELL4_EGFRD_NETWORK_RULES_ADAPTER
+
+#include <map>
+#include <numeric>
+#include <vector>
+#include <boost/scoped_ptr.hpp>
+#include "twofold_container.hpp"
+#include "ReactionRuleInfo.hpp"
+#include "exceptions.hpp"
+
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/Model.hpp>
+
+
+// cf. epdp/NetworkRulesWrapper.hpp
+// NetworkRulesAdapter will substitute for NetworkRulesWrapper
+// which is instanciated in ParticleSimulatorTraitsBase.
+//
+// This class is called via query_reaction_rule function by EGFRDSimulator implemented in epdp,
+// then, this class translates the query into ecell4::Species or ReactionRule object and
+// consult ecell4::Model class.
+//template <typename T_, typename Trri_>
+
+ecell4::ReactionRule create_repulsive_reaction_rule(
+ const ecell4::Species& reactant1, const ecell4::Species& reactant2)
+{
+ ecell4::ReactionRule rr;
+ rr.set_k(0.0);
+ rr.add_reactant(reactant1);
+ rr.add_reactant(reactant2);
+ return rr;
+}
+
+template <typename Trri_>
+class NetworkRulesAdapter
+{
+public:
+
+ typedef ecell4::Model backend_type; // will not be used.
+
+ typedef Trri_ reaction_rule_type;
+ typedef typename reaction_rule_type::species_id_type species_id_type;
+ typedef std::vector<reaction_rule_type> reaction_rule_vector;
+ typedef reaction_rule_vector reaction_rules;
+ typedef std::map<species_id_type, reaction_rule_vector>
+ first_order_reaction_rule_vector_map;
+ typedef std::map<std::pair<species_id_type, species_id_type>, reaction_rule_vector>
+ second_order_reaction_rule_vector_map;
+
+public:
+
+ reaction_rule_vector const& query_reaction_rule(species_id_type const& r1) const
+ {
+ typename first_order_reaction_rule_vector_map::const_iterator
+ i(first_order_cache_.find(r1));
+ if (i == this->first_order_cache_.end())
+ {
+ ecell4::Model::reaction_rule_container_type
+ reaction_rules_at_ecell4(
+ model_->query_reaction_rules(ecell4::Species(r1)));
+
+ std::pair<typename first_order_reaction_rule_vector_map::iterator, bool>
+ x(first_order_cache_.insert(std::make_pair(r1, reaction_rule_vector())));
+ for (std::vector<ecell4::ReactionRule>::const_iterator
+ it(reaction_rules_at_ecell4.begin());
+ it != reaction_rules_at_ecell4.end(); it++)
+ {
+ x.first->second.push_back(convert_reaction_rule_type(*it));
+ }
+ return x.first->second;
+ }
+ return i->second;
+ }
+
+ reaction_rule_vector const& query_reaction_rule(
+ species_id_type const& r1, species_id_type const& r2) const
+ {
+ typename second_order_reaction_rule_vector_map::const_iterator
+ i(second_order_cache_.find(std::make_pair(r1, r2)));
+ if (i == second_order_cache_.end())
+ {
+ const ecell4::Species sp1(r1), sp2(r2);
+
+ ecell4::Model::reaction_rule_container_type
+ reaction_rules_at_ecell4(
+ model_->query_reaction_rules(sp1, sp2));
+ if (reaction_rules_at_ecell4.size() == 0)
+ {
+ reaction_rules_at_ecell4.push_back(
+ create_repulsive_reaction_rule(sp1, sp2));
+ }
+
+ std::pair<typename second_order_reaction_rule_vector_map::iterator, bool>
+ x(second_order_cache_.insert(
+ std::make_pair(std::make_pair(r1, r2), reaction_rule_vector())));
+ for (std::vector<ecell4::ReactionRule>::const_iterator
+ it(reaction_rules_at_ecell4.begin());
+ it != reaction_rules_at_ecell4.end(); it++)
+ {
+ x.first->second.push_back(convert_reaction_rule_type(*it));
+ }
+ return x.first->second;
+ }
+ return i->second;
+ }
+
+ reaction_rule_vector const zeroth_order_reaction_rules() const
+ {
+ const ecell4::Model::reaction_rule_container_type&
+ rrs((*model_).reaction_rules());
+ reaction_rule_vector retval;
+ for (ecell4::Model::reaction_rule_container_type::const_iterator
+ i(rrs.begin()); i != rrs.end(); ++i)
+ {
+ if ((*i).reactants().size() > 0)
+ {
+ continue;
+ }
+
+ BOOST_ASSERT((*i).products().size() == 1);
+ retval.push_back(convert_reaction_rule_type(*i));
+ }
+ return retval;
+ }
+
+ NetworkRulesAdapter(boost::shared_ptr<ecell4::Model> model)
+ : model_(model)
+ {
+ ;
+ }
+
+protected:
+
+ inline reaction_rule_type convert_reaction_rule_type(const ecell4::ReactionRule& rr) const
+ {
+ // typedef twofold_container<species_id_type> reactants_container_type;
+ typedef typename reaction_rule_type::rate_type rate_type;
+
+ reaction_rule_type retval;
+ std::vector<species_id_type> products;
+ std::vector<species_id_type> reactants;
+ rate_type rate;
+
+ try
+ {
+ rate = boost::lexical_cast<rate_type>(rr.k());
+ }
+ catch (boost::bad_lexical_cast&)
+ {
+ if (rr.k() == double(HUGE_VAL))
+ {
+ rate = std::numeric_limits<rate_type>::infinity();
+ }
+ else
+ {
+ throw;
+ }
+ }
+
+ for (ecell4::ReactionRule::product_container_type::const_iterator
+ j(rr.products().begin()); j != rr.products().end(); ++j)
+ {
+ products.push_back(*j);
+ }
+
+ ecell4::ReactionRule::reactant_container_type::const_iterator
+ r(rr.reactants().begin());
+ switch (rr.reactants().size())
+ {
+ case 0:
+ {
+ ; // with no cache
+ return reaction_rule_type(rr, rate, reactants, products);
+ }
+ case 1:
+ {
+ const species_id_type sid1(*r);
+ reactants.push_back(sid1);
+ return reaction_rule_type(rr, rate, reactants, products);
+ }
+ break;
+ case 2:
+ {
+ const species_id_type sid1(*r);
+ reactants.push_back(sid1);
+ ++r;
+ const species_id_type sid2(*r);
+ reactants.push_back(sid2);
+ return reaction_rule_type(rr, rate, reactants, products);
+ }
+ break;
+ default:
+ throw illegal_state("the number of reactants must be 1 or 2.");
+ break;
+ }
+ return reaction_rule_type(); // never get here
+ }
+
+private:
+
+ mutable first_order_reaction_rule_vector_map first_order_cache_;
+ mutable second_order_reaction_rule_vector_map second_order_cache_;
+ boost::shared_ptr<ecell4::Model> model_;
+};
+
+#endif // __ECELL4_EGFRD_NETWORK_RULES_ADAPTER
diff --git a/ecell4/egfrd/OldDefs.hpp b/ecell4/egfrd/OldDefs.hpp
new file mode 100644
index 0000000..70acec5
--- /dev/null
+++ b/ecell4/egfrd/OldDefs.hpp
@@ -0,0 +1,46 @@
+#if !defined( __OLDDEFS_HPP )
+#define __OLDDEFS_HPP
+
+#include <vector>
+#include <boost/multi_array.hpp>
+#include <cmath>
+
+#include "Defs.hpp"
+
+// This file is needed temporarily by GreensFunction1DAbsAbs.cpp
+// and GreensFunction1DRadAbs.cpp
+//
+// At some point it should be taken out of the new code version.
+// This requires some major refurbishment of the above functions, so postponed for later.
+//
+// All passages conflicting with analogous definitions in the new Defs.hpp are taken out.
+//
+
+
+
+
+typedef std::vector< Real > RealVector;
+typedef boost::multi_array<Real, 2>
+Real2DArray;
+typedef boost::multi_array<Real, 3>
+Real3DArray;
+typedef boost::multi_array<Real, 4>
+Real4DArray;
+
+
+// stringifiers. see preprocessor manual
+#define XSTR( S ) STR( S )
+#define STR( S ) #S
+
+#define THROW_UNLESS( CLASS, EXPRESSION ) \
+ if( ! ( EXPRESSION ) )\
+ {\
+ throw CLASS( "Check [" + std::string( STR( EXPRESSION ) ) +\
+ "] failed." );\
+ }\
+
+
+#define IGNORE_RETURN (void)
+
+
+#endif // __OLDDEFS_HPP
diff --git a/ecell4/egfrd/Pair.hpp b/ecell4/egfrd/Pair.hpp
new file mode 100644
index 0000000..9f4f06a
--- /dev/null
+++ b/ecell4/egfrd/Pair.hpp
@@ -0,0 +1,55 @@
+#ifndef PAIR_HPP
+#define PAIR_HPP
+
+#include <cmath>
+#include <utility>
+#include <boost/array.hpp>
+#include "ShapedDomain.hpp"
+
+template<typename Ttraits_>
+class Pair: public ShapedDomain<Ttraits_>
+{
+public:
+ typedef ShapedDomain<Ttraits_> base_type;
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::world_type::particle_id_type particle_id_type;
+ typedef typename traits_type::world_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::domain_id_type identifier_type;
+ typedef boost::array<particle_id_pair, 2> particle_array_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::traits_type::position_type position_type;
+
+public:
+ virtual ~Pair() {}
+
+ Pair(identifier_type const& id,
+ particle_id_pair const& p0, particle_id_pair const& p1)
+ : base_type(id)
+ {
+ if (p0.second.D() < p1.second.D())
+ {
+ new(&particles_[0]) particle_id_pair(p0);
+ new(&particles_[1]) particle_id_pair(p1);
+ }
+ else
+ {
+ new(&particles_[0]) particle_id_pair(p1);
+ new(&particles_[1]) particle_id_pair(p0);
+ }
+ }
+
+ particle_array_type const& particles() const
+ {
+ return particles_;
+ }
+
+ particle_array_type& particles()
+ {
+ return particles_;
+ }
+
+protected:
+ particle_array_type particles_;
+};
+
+#endif /* PAIR_HPP */
diff --git a/ecell4/egfrd/PairGreensFunction.cpp b/ecell4/egfrd/PairGreensFunction.cpp
new file mode 100644
index 0000000..b8247ed
--- /dev/null
+++ b/ecell4/egfrd/PairGreensFunction.cpp
@@ -0,0 +1,7 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include "PairGreensFunction.hpp"
+
+PairGreensFunction::~PairGreensFunction() {}
diff --git a/ecell4/egfrd/PairGreensFunction.hpp b/ecell4/egfrd/PairGreensFunction.hpp
new file mode 100644
index 0000000..ad2a517
--- /dev/null
+++ b/ecell4/egfrd/PairGreensFunction.hpp
@@ -0,0 +1,52 @@
+#if !defined( __PAIRGREENSFUNCTION_HPP )
+#define __PAIRGREENSFUNCTION_HPP
+
+#include "Defs.hpp"
+#include <string>
+#include "GreensFunction.hpp"
+
+class PairGreensFunction: public GreensFunction
+{
+public:
+ PairGreensFunction(Real D, Real kf, Real r0, Real Sigma)
+ : GreensFunction(D), kf(kf), r0(r0), Sigma(Sigma) {}
+
+ virtual ~PairGreensFunction();
+
+ Real getD() const
+ {
+ return this->D;
+ }
+
+ Real getkf() const
+ {
+ return this->kf;
+ }
+
+ Real getSigma() const
+ {
+ return this->Sigma;
+ }
+
+ Real getr0() const
+ {
+ return this->r0;
+ }
+
+ virtual std::string dump() const = 0;
+
+ virtual const char* getName() const = 0;
+
+ virtual Real drawTime(Real rnd) const = 0;
+
+ virtual Real drawR(Real rnd, Real t) const = 0;
+
+ virtual Real drawTheta(Real rnd, Real r, Real t) const = 0;
+
+protected:
+ const Real kf;
+ const Real r0;
+ const Real Sigma;
+};
+
+#endif /* __PAIRGREENSFUNCTION_HPP */
diff --git a/ecell4/egfrd/ParticleContainer.hpp b/ecell4/egfrd/ParticleContainer.hpp
new file mode 100644
index 0000000..3343dad
--- /dev/null
+++ b/ecell4/egfrd/ParticleContainer.hpp
@@ -0,0 +1,140 @@
+#ifndef PARTICLE_CONTAINER_HPP
+#define PARTICLE_CONTAINER_HPP
+
+#include <utility>
+#include <boost/shared_ptr.hpp>
+#include "generator.hpp"
+#include "utils/get_default_impl.hpp"
+#include "utils/unassignable_adapter.hpp"
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Space.hpp>
+
+template<typename Ttraits_>
+class Transaction;
+
+template<typename Ttraits_>
+class ParticleContainer
+ : public ecell4::Space
+{
+public:
+
+ typedef Ttraits_ traits_type;
+ typedef Transaction<traits_type> transaction_type;
+
+ typedef typename traits_type::particle_type particle_type;
+ typedef typename traits_type::particle_shape_type particle_shape_type;
+ typedef typename traits_type::molecule_info_type molecule_info_type;
+ typedef typename traits_type::species_id_type species_id_type;
+ typedef typename traits_type::position_type position_type;
+ typedef typename traits_type::particle_id_type particle_id_type;
+ typedef typename traits_type::length_type length_type;
+ typedef typename traits_type::size_type size_type;
+ typedef typename traits_type::time_type time_type;
+ typedef typename traits_type::structure_id_type structure_id_type;
+ typedef typename traits_type::structure_type structure_type;
+ typedef typename traits_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::particle_id_pair_generator
+ particle_id_pair_generator;
+ typedef typename traits_type::particle_id_pair_and_distance
+ particle_id_pair_and_distance;
+ typedef typename traits_type::particle_id_pair_and_distance_list
+ particle_id_pair_and_distance_list;
+
+public:
+
+ virtual ~ParticleContainer() {};
+
+ virtual molecule_info_type get_molecule_info(species_id_type const& id) const = 0;
+ // virtual molecule_info_type const& get_molecule_info(species_id_type const& id) = 0;
+ // virtual molecule_info_type const& find_molecule_info(species_id_type const& id) const = 0;
+
+ virtual boost::shared_ptr<structure_type> get_structure(
+ structure_id_type const& id) const = 0;
+
+ virtual std::pair<particle_id_pair, bool> new_particle(
+ species_id_type const& sid, position_type const& pos) = 0;
+
+ virtual particle_id_pair_and_distance_list check_overlap(
+ particle_shape_type const& s) const = 0;
+
+ virtual particle_id_pair_and_distance_list check_overlap(
+ particle_shape_type const& s, particle_id_type const& ignore) const = 0;
+
+ virtual particle_id_pair_and_distance_list check_overlap(
+ particle_shape_type const& s, particle_id_type const& ignore1,
+ particle_id_type const& ignore2) const = 0;
+
+ virtual bool no_overlap(particle_shape_type const& s) const
+ {
+ const particle_id_pair_and_distance_list overlapped(
+ check_overlap(s));
+ return (overlapped.size() == 0);
+ }
+
+ virtual bool no_overlap(particle_shape_type const& s,
+ particle_id_type const& ignore) const
+ {
+ const particle_id_pair_and_distance_list overlapped(
+ check_overlap(s, ignore));
+ return (overlapped.size() == 0);
+ }
+
+ virtual bool no_overlap(particle_shape_type const& s,
+ particle_id_type const& ignore1, particle_id_type const& ignore2) const
+ {
+ const particle_id_pair_and_distance_list overlapped(
+ check_overlap(s, ignore1, ignore2));
+ return (overlapped.size() == 0);
+ }
+
+ virtual transaction_type* create_transaction() = 0;
+
+ /**
+ * ParticleSpace has functions similar, but a bit different.
+ */
+
+ virtual bool update_particle(const particle_id_type& pid, const particle_type& p) = 0;
+
+ virtual position_type periodic_transpose(
+ position_type const& p0, position_type const& p1) const = 0;
+
+ /**
+ * Space
+ */
+
+ virtual void save(const std::string& filename) const
+ {
+ throw ecell4::NotSupported(
+ "save(const std::string) is not supported by this space class");
+ }
+
+ /**
+ * ParticleSpace
+ */
+
+ virtual void remove_particle(particle_id_type const& id) = 0;
+
+ virtual length_type distance(
+ position_type const& lhs, position_type const& rhs) const = 0;
+
+ virtual position_type apply_boundary(position_type const& v) const = 0;
+
+ virtual void add_surface(const boost::array<position_type, 3>& vertices)
+ {
+ return;
+ }
+
+ virtual position_type apply_reflection(const position_type& pos, const position_type& disp)
+ {
+ return pos + disp;
+ }
+
+ virtual position_type apply_structure(const position_type& pos, const position_type& disp)
+ {
+ return pos + disp;
+ }
+};
+
+
+#endif /* PARTICLE_CONTAINER_HPP */
diff --git a/ecell4/egfrd/ParticleContainerBase.hpp b/ecell4/egfrd/ParticleContainerBase.hpp
new file mode 100644
index 0000000..e67ab98
--- /dev/null
+++ b/ecell4/egfrd/ParticleContainerBase.hpp
@@ -0,0 +1,332 @@
+#ifndef PARTICLE_CONTAINER_BASE_HPP
+#define PARTICLE_CONTAINER_BASE_HPP
+
+// #include <ecell4/core/get_mapper_mf.hpp>
+// #include <ecell4/core/ParticleSpaceCellListImpl.hpp>
+//
+// #include "utils/range.hpp"
+// #include "utils/unassignable_adapter.hpp"
+// #include "MatrixSpace.hpp"
+// #include "abstract_set.hpp"
+// #include "generator.hpp"
+// #include "exceptions.hpp"
+// #include "ParticleContainer.hpp"
+// #include "Transaction.hpp"
+//
+// template<typename Ttraits_>
+// struct ParticleContainerUtils
+// {
+// typedef Ttraits_ traits_type;
+// typedef typename traits_type::length_type length_type;
+// typedef typename traits_type::particle_type particle_type;
+// typedef typename traits_type::particle_id_type particle_id_type;
+// typedef typename traits_type::particle_id_pair particle_id_pair;
+// typedef typename traits_type::particle_id_pair_and_distance
+// particle_id_pair_and_distance;
+// typedef typename traits_type::particle_id_pair_and_distance_list
+// particle_id_pair_and_distance_list;
+//
+// // struct distance_comparator:
+// // public std::binary_function<
+// // typename particle_id_pair_and_distance_list::placeholder,
+// // typename particle_id_pair_and_distance_list::placeholder,
+// // bool>
+// // {
+// // typedef typename particle_id_pair_and_distance_list::placeholder
+// // first_argument_type;
+// // typedef typename particle_id_pair_and_distance_list::const_caster const_caster;
+// // bool operator()(first_argument_type const& lhs,
+// // first_argument_type const& rhs) const
+// // {
+// // return c_(lhs).second < c_(rhs).second;
+// // }
+// // const_caster c_;
+// // };
+//
+// struct distance_comparator
+// : public std::binary_function<
+// typename particle_id_pair_and_distance_list::value_type,
+// typename particle_id_pair_and_distance_list::value_type,
+// bool>
+// {
+// typedef typename particle_id_pair_and_distance_list::value_type
+// first_argument_type;
+//
+// bool operator()(first_argument_type const& lhs,
+// first_argument_type const& rhs) const
+// {
+// return lhs.second < rhs.second;
+// }
+// };
+//
+// template<typename Tset_>
+// struct overlap_checker
+// {
+// overlap_checker(Tset_ const& ignore = Tset_()): ignore_(ignore), result_(0) {}
+//
+// template<typename Titer_>
+// void operator()(Titer_ const& i, length_type const& dist)
+// {
+// if (!collection_contains(ignore_, (*i).first))
+// {
+// if (!result_)
+// {
+// result_ = new particle_id_pair_and_distance_list();
+// }
+// result_->push_back(std::make_pair(*i, dist));
+// }
+// }
+//
+// particle_id_pair_and_distance_list* result() const
+// {
+// if (result_)
+// {
+// // std::sort(result_->pbegin(), result_->pend(), compare_);
+// std::sort(result_->begin(), result_->end(), compare_);
+// }
+// return result_;
+// }
+//
+// private:
+// Tset_ const& ignore_;
+// particle_id_pair_and_distance_list* result_;
+// distance_comparator compare_;
+// };
+// };
+//
+// template<typename Tderived_, typename Ttraits_ = typename Tderived_::traits_type>
+// class ParticleContainerBase
+// : public ParticleContainer<Ttraits_>
+// {
+// public:
+//
+// typedef ParticleContainer<Ttraits_> base_type;
+//
+// typedef ParticleContainerUtils<Ttraits_> utils;
+// typedef Ttraits_ traits_type;
+// typedef typename traits_type::length_type length_type;
+// typedef typename traits_type::molecule_info_type molecule_info_type;
+// typedef typename traits_type::position_type position_type;
+// typedef typename traits_type::particle_type particle_type;
+// typedef typename traits_type::particle_id_type particle_id_type;
+// typedef typename traits_type::particle_id_generator particle_id_generator;
+// typedef typename traits_type::species_id_type species_id_type;
+// typedef typename traits_type::particle_shape_type particle_shape_type;
+// typedef typename traits_type::size_type size_type;
+// typedef typename traits_type::structure_id_type structure_id_type;
+// typedef typename traits_type::structure_type structure_type;
+// typedef typename traits_type::particle_id_pair particle_id_pair;
+// typedef typename traits_type::particle_id_pair_generator
+// particle_id_pair_generator;
+// typedef typename traits_type::particle_id_pair_and_distance
+// particle_id_pair_and_distance;
+// typedef typename traits_type::particle_id_pair_and_distance_list
+// particle_id_pair_and_distance_list;
+//
+// typedef typename base_type::transaction_type transaction_type;
+// typedef typename base_type::time_type time_type;
+//
+// typedef MatrixSpace<particle_type, particle_id_type, ecell4::utils::get_mapper_mf> particle_matrix_type;
+// typedef sized_iterator_range<typename particle_matrix_type::const_iterator> particle_id_pair_range;
+// typedef typename particle_matrix_type::matrix_sizes_type matrix_sizes_type;
+//
+// typedef ecell4::ParticleSpaceCellListImpl particle_space_type;
+//
+// public:
+//
+// ParticleContainerBase(
+// const position_type& edge_lengths, const matrix_sizes_type& matrix_sizes)
+// : ps_(new particle_space_type(edge_lengths, matrix_sizes))
+// {
+// ;
+// }
+//
+// /**
+// * redirects
+// */
+//
+// virtual ecell4::Integer num_particles() const
+// {
+// return (*ps_).num_particles();
+// }
+//
+// virtual const position_type& edge_lengths() const
+// {
+// return (*ps_).edge_lengths();
+// }
+//
+// virtual void reset(const position_type& lengths)
+// {
+// (*ps_).reset(lengths);
+// }
+//
+// virtual void reset(const position_type& lengths, const matrix_sizes_type& sizes)
+// {
+// boost::scoped_ptr<particle_space_type>
+// newps(new particle_space_type(lengths, sizes));
+// ps_.swap(newps);
+//
+// ; // newpmat will be released here
+// }
+//
+// position_type cell_sizes() const
+// {
+// return (*ps_).cell_sizes();
+// }
+//
+// matrix_sizes_type matrix_sizes() const
+// {
+// return (*ps_).matrix_sizes();
+// }
+//
+// virtual bool has_particle(particle_id_type const& id) const
+// {
+// return (*ps_).has_particle(id);
+// }
+//
+// virtual particle_id_pair get_particle(particle_id_type const& id) const
+// {
+// return (*ps_).get_particle(id);
+// }
+//
+// virtual length_type distance(
+// position_type const& lhs, position_type const& rhs) const
+// {
+// return (*ps_).distance(lhs, rhs);
+// }
+//
+// virtual position_type apply_boundary(position_type const& v) const
+// {
+// return (*ps_).apply_boundary(v);
+// }
+//
+// virtual const time_type t() const
+// {
+// return (*ps_).t();
+// }
+//
+// virtual void set_t(const time_type& t)
+// {
+// (*ps_).set_t(t);
+// }
+//
+// /**
+// * wrappers
+// */
+//
+// virtual position_type periodic_transpose(
+// position_type const& p0, position_type const& p1) const
+// {
+// return (*ps_).periodic_transpose(p0, p1);
+// }
+//
+// template<typename T1_>
+// T1_ calculate_pair_CoM(
+// T1_ const& p1, T1_ const& p2,
+// typename element_type_of<T1_>::type const& D1,
+// typename element_type_of<T1_>::type const& D2)
+// {
+// typedef typename element_type_of<T1_>::type element_type;
+//
+// const T1_ p2_trans(periodic_transpose(p2, p1));
+// const element_type D12(add(D1, D2));
+// const element_type s(divide(D1, D12)), t(divide(D2, D12));
+// const T1_ com(add(multiply(p1, t), multiply(p2_trans, s)));
+// return apply_boundary(com);
+// }
+//
+// virtual bool remove_particle(particle_id_type const& id)
+// {
+// if (!has_particle(id))
+// {
+// return false;
+// }
+// (*ps_).remove_particle(id);
+// return true;
+// }
+//
+// virtual bool update_particle(particle_id_pair const& pid_particle_pair)
+// {
+// return (*ps_).update_particle(pid_particle_pair.first, pid_particle_pair.second);
+// }
+//
+// particle_id_pair get_particle(particle_id_type const& id, bool& found) const
+// {
+// found = (*ps_).has_particle(id);
+// if (!found)
+// {
+// return particle_id_pair();
+// }
+// return get_particle(id);
+// }
+//
+// virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s) const
+// {
+// return (*ps_).list_particles_within_radius(s.position(), s.radius());
+// }
+//
+// virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore) const
+// {
+// return (*ps_).list_particles_within_radius(s.position(), s.radius(), ignore);
+// }
+//
+// virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore1, particle_id_type const& ignore2) const
+// {
+// return (*ps_).list_particles_within_radius(s.position(), s.radius(), ignore1, ignore2);
+// }
+//
+// // template<typename Tsph_, typename Tset_>
+// // particle_id_pair_and_distance_list* check_overlap(Tsph_ const& s, Tset_ const& ignore,
+// // typename boost::disable_if<boost::is_same<Tsph_, particle_id_pair> >::type* = 0) const
+// // {
+// // typename utils::template overlap_checker<Tset_> oc(ignore);
+// // traits_type::take_neighbor(*pmat_, oc, s);
+// // return oc.result();
+// // }
+//
+// // template<typename Tsph_>
+// // particle_id_pair_and_distance_list* check_overlap(Tsph_ const& s,
+// // typename boost::disable_if<boost::is_same<Tsph_, particle_id_pair> >::type* = 0) const
+// // {
+// // typename utils::template overlap_checker<boost::array<particle_id_type, 0> > oc;
+// // traits_type::take_neighbor(*pmat_, oc, s);
+// // return oc.result();
+// // }
+//
+// particle_id_pair_range get_particles_range() const
+// {
+// const particle_space_type::particle_container_type& particles((*ps_).particles());
+// return particle_id_pair_range(particles.begin(), particles.end(), particles.size());
+// }
+//
+// /**
+// *
+// */
+//
+// virtual transaction_type* create_transaction();
+//
+// template<typename T_>
+// length_type distance(T_ const& lhs, position_type const& rhs) const
+// {
+// // return (*ps_).distance(lhs, rhs);
+// return traits_type::distance(lhs, rhs, edge_lengths());
+// }
+//
+// void clear()
+// {
+// (*ps_).reset((*ps_).edge_lengths());
+// }
+//
+// protected:
+//
+// boost::scoped_ptr<particle_space_type> ps_;
+// };
+//
+// template<typename Tderived_, typename Ttraits_>
+// inline typename ParticleContainerBase<Tderived_, Ttraits_>::transaction_type*
+// ParticleContainerBase<Tderived_, Ttraits_>::create_transaction()
+// {
+// return new TransactionImpl<ParticleContainerBase>(*this);
+// }
+
+#endif /* PARTICLE_CONTAINER_BASE_HPP */
diff --git a/ecell4/egfrd/ParticleSimulator.hpp b/ecell4/egfrd/ParticleSimulator.hpp
new file mode 100644
index 0000000..ef975e4
--- /dev/null
+++ b/ecell4/egfrd/ParticleSimulator.hpp
@@ -0,0 +1,201 @@
+#ifndef PARTICLE_SIMULATOR_HPP
+#define PARTICLE_SIMULATOR_HPP
+
+#include <boost/bind.hpp>
+#include <boost/shared_ptr.hpp>
+// #include "Sphere.hpp"
+// #include "Cylinder.hpp"
+// #include "Box.hpp"
+#include "utils/range_support.hpp"
+//#include "NetworkRulesWrapper.hpp"
+#include "ReactionRuleInfo.hpp"
+#include "ReactionRecorder.hpp"
+#include "ReactionRecord.hpp"
+#include "VolumeClearer.hpp"
+
+#include "NetworkRulesAdapter.hpp"
+#include "ReactionRecorderWrapper.hpp"
+#include <ecell4/core/SimulatorBase.hpp>
+
+
+template<typename Tworld_>
+struct ParticleSimulatorTraitsBase
+{
+ typedef Tworld_ world_type;
+ typedef Real rate_type;
+ typedef Real time_type;
+ // typedef int reaction_rule_id_type;
+ typedef ecell4::ReactionRule reaction_rule_id_type;
+ typedef ReactionRuleInfo<
+ reaction_rule_id_type,
+ typename world_type::traits_type::species_id_type,
+ rate_type> reaction_rule_type;
+ //typedef NetworkRulesWrapper<NetworkRules,
+ // reaction_rule_type> network_rules_type;
+ typedef NetworkRulesAdapter<reaction_rule_type> network_rules_type;
+ // typedef ReactionRecord<typename world_type::particle_id_type,
+ // reaction_rule_id_type> reaction_record_type;
+ typedef ReactionRecord<typename world_type::particle_id_pair,
+ reaction_rule_id_type> reaction_record_type;
+ typedef ReactionRecorder<reaction_record_type> reaction_recorder_type;
+ typedef VolumeClearer<typename world_type::particle_shape_type, typename world_type::particle_id_type> volume_clearer_type;
+
+ static const Real minimal_separation_factor();
+ static const Real MINIMAL_SEPARATION_FACTOR;
+};
+
+template<typename Tworld_>
+const Real ParticleSimulatorTraitsBase<Tworld_>::minimal_separation_factor()
+{
+ return 1 + 1e-7;
+}
+
+template<typename Tworld_>
+const Real ParticleSimulatorTraitsBase<Tworld_>::MINIMAL_SEPARATION_FACTOR = ParticleSimulatorTraitsBase<Tworld_>::minimal_separation_factor();
+
+template<typename Ttraits_>
+class ParticleSimulator;
+
+template<typename Ttraits_>
+struct ImmutativeStructureVisitor
+{
+ typedef Ttraits_ traits_type;
+ // typedef typename traits_type::spherical_surface_type spherical_surface_type;
+ // typedef typename traits_type::cylindrical_surface_type cylindrical_surface_type;
+ // typedef typename traits_type::planar_surface_type planar_surface_type;
+ typedef typename traits_type::cuboidal_region_type cuboidal_region_type;
+
+ virtual ~ImmutativeStructureVisitor() {}
+
+ // virtual void operator()(spherical_surface_type const&) const = 0;
+ // virtual void operator()(cylindrical_surface_type const&) const = 0;
+ // virtual void operator()(planar_surface_type const&) const = 0;
+ virtual void operator()(cuboidal_region_type const&) const = 0;
+};
+
+template<typename Ttraits_>
+struct MutativeStructureVisitor
+{
+ typedef Ttraits_ traits_type;
+ // typedef typename traits_type::spherical_surface_type spherical_surface_type;
+ // typedef typename traits_type::cylindrical_surface_type cylindrical_surface_type;
+ // typedef typename traits_type::planar_surface_type planar_surface_type;
+ typedef typename traits_type::cuboidal_region_type cuboidal_region_type;
+
+ virtual ~MutativeStructureVisitor() {}
+
+ // virtual void operator()(spherical_surface_type&) const = 0;
+ // virtual void operator()(cylindrical_surface_type&) const = 0;
+ // virtual void operator()(planar_surface_type&) const = 0;
+ virtual void operator()(cuboidal_region_type&) const = 0;
+};
+
+template<typename Ttraits_>
+class ParticleSimulator
+ : public ecell4::SimulatorBase<
+ typename Ttraits_::world_type::traits_type::model_type,
+ typename Ttraits_::world_type>
+{
+public:
+
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::world_type world_type;
+ // typedef Sphere sphere_type;
+ // typedef Cylinder cylinder_type;
+ // typedef Box box_type;
+ // typedef Plane plane_type;
+
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef typename traits_type::time_type time_type;
+ typedef typename traits_type::reaction_record_type reaction_record_type;
+ typedef typename traits_type::reaction_recorder_type reaction_recorder_type;
+ typedef typename traits_type::volume_clearer_type volume_clearer_type;
+
+ typedef typename world_type::traits_type::rng_type rng_type;
+ typedef typename world_type::traits_type::model_type model_type;
+
+ typedef ecell4::SimulatorBase<model_type, world_type> base_type;
+
+public:
+
+ virtual ~ParticleSimulator() {}
+
+ ParticleSimulator(
+ const boost::shared_ptr<world_type>& world,
+ const boost::shared_ptr<model_type>& model)
+ : base_type(model, world),
+ network_rules_(new network_rules_type(model)),
+ rrec_(new ReactionRecorderWrapper<reaction_record_type>()),
+ dt_(0.), paranoiac_(false)
+ {
+ ;
+ }
+
+ ParticleSimulator(
+ const boost::shared_ptr<world_type>& world)
+ : base_type(world),
+ network_rules_(new network_rules_type(this->model())),
+ rrec_(new ReactionRecorderWrapper<reaction_record_type>()),
+ dt_(0.), paranoiac_(false)
+ {
+ ;
+ }
+
+ boost::shared_ptr<network_rules_type const> const& network_rules() const
+ {
+ return network_rules_;
+ }
+
+ // boost::shared_ptr<reaction_recorder_type> const& reaction_recorder() const
+ // {
+ // return rrec_;
+ // }
+
+ // boost::shared_ptr<reaction_recorder_type>& reaction_recorder()
+ // {
+ // return rrec_;
+ // }
+
+ inline rng_type& rng() const
+ {
+ return (*(*base_type::world_).rng().get());
+ }
+
+ virtual void set_dt(const Real& dt)
+ {
+ std::cerr << "WARN: set_dt(const Real&) was just ignored." << std::endl;
+ dt_ = dt;
+ }
+
+ virtual time_type dt() const
+ {
+ return dt_; //XXX: dt has no mean for egfrd.
+ }
+
+ bool const& paranoiac() const
+ {
+ return paranoiac_;
+ }
+
+ bool& paranoiac()
+ {
+ return paranoiac_;
+ }
+
+ void set_paranoiac(const bool val)
+ {
+ paranoiac_ = val;
+ }
+
+ virtual void step() = 0;
+ virtual bool step(const time_type& upto) = 0;
+
+protected:
+ boost::shared_ptr<network_rules_type const> network_rules_;
+ boost::shared_ptr<reaction_recorder_type> rrec_;
+ time_type dt_;
+ bool paranoiac_;
+
+};
+
+#endif /* PARTICLE_SIMULATOR_HPP */
diff --git a/ecell4/egfrd/ParticleTraits.hpp b/ecell4/egfrd/ParticleTraits.hpp
new file mode 100644
index 0000000..370a489
--- /dev/null
+++ b/ecell4/egfrd/ParticleTraits.hpp
@@ -0,0 +1,153 @@
+#ifndef __ECELL4_EGFRD_PARTICLE_TRAITS_HPP
+#define __ECELL4_EGFRD_PARTICLE_TRAITS_HPP
+
+#include <ecell4/core/Particle.hpp>
+#include <ecell4/core/Sphere.hpp>
+#include <ecell4/core/Cylinder.hpp>
+// #include "Sphere.hpp"
+// #include "Shape.hpp"
+//XXX: Shape.hpp
+#include <boost/type_traits/remove_cv.hpp>
+#include "Real3Type.hpp"
+#include "geometry.hpp"
+//XXX
+
+inline ecell4::Particle offset(
+ ecell4::Particle const& shape, ecell4::Particle::position_type off)
+{
+ ecell4::Particle retval(shape);
+ retval.position() += off;
+ return retval;
+}
+
+// inline
+// ecell4::Sphere shape(ecell4::Particle &p)
+// {
+// return ecell4::Sphere(p.position(), p.radius());
+// }
+
+inline
+ecell4::Sphere shape(const ecell4::Particle &p)
+{
+ return ecell4::Sphere(p.position(), p.radius());
+}
+
+// inline ecell4::Sphere offset(
+// const ecell4::Sphere& shape, ecell4::Sphere::position_type off)
+// {
+// ecell4::Sphere retval(shape);
+// retval.position() += off;
+// return retval;
+// }
+
+inline ecell4::Sphere::length_type
+distance(const ecell4::Sphere& obj, const ecell4::Sphere::position_type& pos)
+{
+ return distance(pos, obj.position()) - obj.radius();
+}
+
+template<typename T_>
+inline ecell4::Sphere::length_type
+distance_cyclic(
+ const ecell4::Sphere& p1, T_ const& p2,
+ const ecell4::Sphere::position_type& edge_lengths)
+{
+ return distance(p1, periodic_transpose(p2, p1.position(), edge_lengths));
+}
+
+inline ecell4::Sphere::length_type const& shape_size(ecell4::Sphere const& shape)
+{
+ return shape.size();
+}
+
+inline ecell4::Sphere::length_type& shape_size(ecell4::Sphere &shape)
+{
+ return shape.size();
+}
+
+inline ecell4::Sphere::position_type const& shape_position(ecell4::Sphere const& shape)
+{
+ return shape.position();
+}
+
+inline ecell4::Sphere::position_type& shape_position(ecell4::Sphere &shape)
+{
+ return shape.position();
+}
+
+template<>
+struct shape_position_type<ecell4::Sphere> {
+ typedef ecell4::Sphere::position_type type;
+};
+
+// inline ecell4::Cylinder offset(
+// const ecell4::Cylinder& shape, ecell4::Cylinder::position_type off)
+// {
+// ecell4::Cylinder retval(shape);
+// retval.position() += off;
+// return retval;
+// }
+
+inline ecell4::Cylinder::length_type
+distance(const ecell4::Cylinder& obj, const ecell4::Cylinder::position_type& pos)
+{
+ return distance(pos, obj.position()) - obj.radius();
+}
+
+template<typename T_>
+inline ecell4::Cylinder::length_type
+distance_cyclic(
+ const ecell4::Cylinder& p1, T_ const& p2,
+ const ecell4::Cylinder::position_type& edge_lengths)
+{
+ return distance(p1, periodic_transpose(p2, p1.position(), edge_lengths));
+}
+
+inline ecell4::Cylinder::length_type const& shape_size(ecell4::Cylinder const& shape)
+{
+ return shape.size();
+}
+
+inline ecell4::Cylinder::length_type& shape_size(ecell4::Cylinder &shape)
+{
+ return shape.size();
+}
+
+inline ecell4::Cylinder::position_type const& shape_position(ecell4::Cylinder const& shape)
+{
+ return shape.position();
+}
+
+inline ecell4::Cylinder::position_type& shape_position(ecell4::Cylinder &shape)
+{
+ return shape.position();
+}
+
+template<>
+struct shape_position_type<ecell4::Cylinder> {
+ typedef ecell4::Cylinder::position_type type;
+};
+
+namespace ecell4
+{
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(
+ std::basic_ostream<Tstrm_, Ttraits_>& strm, const ecell4::Sphere& v)
+{
+ strm << "{" << v.position() << ", " << v.radius() << "}";
+ return strm;
+}
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(
+ std::basic_ostream<Tstrm_, Ttraits_>& strm, const ecell4::Cylinder& v)
+{
+ strm << "{" << v.position() << ", " << v.radius()
+ << ", " << v.axis() << ", " << v.half_height() << "}";
+ return strm;
+}
+
+} // ecell4
+
+#endif
diff --git a/ecell4/egfrd/Polygon.hpp b/ecell4/egfrd/Polygon.hpp
new file mode 100644
index 0000000..b45ffe6
--- /dev/null
+++ b/ecell4/egfrd/Polygon.hpp
@@ -0,0 +1,215 @@
+#ifndef EGFRD_POLYGON
+#define EGFRD_POLYGON
+
+#include <ecell4/core/Shape.hpp>
+#include <ecell4/core/AABB.hpp>
+#include <ecell4/core/Real3.hpp>
+#include "exceptions.hpp"
+#include "FaceTriangle.hpp"
+#include <limits>
+#include <algorithm>
+
+template<typename coordT>
+struct Polygon : public ecell4::Shape
+{
+ typedef coordT coordinate_type;
+ typedef FaceTriangle<coordinate_type> face_type;
+ typedef std::size_t face_id_type;
+
+ Polygon(){}
+ ~Polygon(){}
+
+ // nearest
+ // (intruders, (idx, (distance, max_radius)))
+ std::pair<std::vector<std::size_t>, std::pair<std::size_t, std::pair<Real, Real> > >
+ get_faces_within_radius(const coordinate_type& pos, const Real range) const;
+
+ void emplace(const boost::array<coordinate_type, 3>& vertices)
+ {
+ this->faces.push_back(face_type(vertices));
+ }
+
+ // assume the segment collides a face at first and
+ // return pairof(new begin, new end) and id of collided face
+ std::pair<std::pair<coordinate_type, coordinate_type>, face_id_type>
+ apply_reflection(const coordinate_type& pos, const coordinate_type& displacement,
+ const std::vector<face_id_type>& intruder_faces,
+ const face_id_type ignore_face) const;
+
+ std::pair<std::pair<coordinate_type, coordinate_type>, face_id_type>
+ apply_reflection(const coordinate_type& pos, const coordinate_type& displacement,
+ const face_id_type intruder_face) const;
+
+ std::pair<bool, std::pair<Real, face_id_type> >
+ intersect_ray(const coordinate_type& pos, const coordinate_type& disp,
+ const face_id_type ignore_face) const;
+
+ static face_id_type make_nonsence_id(){return std::numeric_limits<std::size_t>::max();}
+
+// data member
+ std::vector<face_type> faces;
+
+// for shapes (not implemented yet)
+ dimension_kind dimension() const {return THREE;}
+ Real is_inside(const coordinate_type& coord) const;
+ coordinate_type draw_position(boost::shared_ptr<ecell4::RandomNumberGenerator>& rng) const;
+ bool test_AABB(const coordinate_type& l, const coordinate_type& u) const;
+};
+
+template<typename coordT>
+std::pair<std::vector<std::size_t>, std::pair<std::size_t, std::pair<Real, Real> > >
+Polygon<coordT>::get_faces_within_radius(const coordinate_type& pos, const Real range) const
+{
+ std::vector<std::size_t> intruders;
+ std::size_t nearest_idx = std::numeric_limits<std::size_t>::max();
+ std::pair<Real, Real> min_dist(std::numeric_limits<Real>::max(), 0.);
+ std::size_t idx = 0;
+ for(typename std::vector<FaceTriangle<coordinate_type> >::const_iterator
+ iter = faces.begin(); iter != faces.end(); ++iter)
+ {
+ std::pair<Real, Real> dist = distance(pos, *iter);
+ if(dist.first <= range) // is intruder face
+ intruders.push_back(idx);
+
+ if(dist.first < min_dist.first) // is nearest one
+ {
+ min_dist = dist;
+ nearest_idx = idx;
+ }
+ ++idx;
+ }
+ return std::make_pair(intruders, std::make_pair(nearest_idx, min_dist));
+}
+
+template<typename coordT>
+std::pair<std::pair<typename Polygon<coordT>::coordinate_type,
+ typename Polygon<coordT>::coordinate_type>,
+ typename Polygon<coordT>::face_id_type>
+Polygon<coordT>::apply_reflection(
+ const coordinate_type& pos, const coordinate_type& displacement,
+ const std::vector<face_id_type>& intruder_faces,
+ const face_id_type ignore_face) const
+{
+ const coordinate_type end = pos + displacement;
+ if(intruder_faces.empty())
+ return std::make_pair(std::make_pair(end, end), make_nonsence_id());
+
+ bool collide_face = false;
+ coordinate_type next_begin = end;
+ face_id_type first_collide_face_idx = make_nonsence_id();
+ Real first_collide_distance = length(displacement);
+
+ for(typename std::vector<face_id_type>::const_iterator
+ iter = intruder_faces.begin(); iter != intruder_faces.end(); ++iter)
+ {
+ if(*iter == ignore_face) continue;
+
+ const std::pair<bool, coordinate_type> test_result =
+ test_intersect_segment_triangle(pos, end, faces.at(*iter));
+
+ if(test_result.first)
+ {
+ const Real dist_to_face = length(test_result.second - pos);
+
+ if(dist_to_face < first_collide_distance)
+ {
+ collide_face = true;
+ first_collide_face_idx = *iter;
+ first_collide_distance = dist_to_face;
+ next_begin = test_result.second;
+ }
+ else if(dist_to_face == first_collide_distance)
+ {
+ throw ecell4::NotImplemented("collide 2 object at the same time");
+ }
+ }
+ }
+ if(!collide_face)
+ return std::make_pair(std::make_pair(end, end), make_nonsence_id());
+
+ const coordinate_type next_end =
+ reflect_plane(pos, end, faces.at(first_collide_face_idx));
+
+ return std::make_pair(
+ std::make_pair(next_begin, next_end), first_collide_face_idx);
+}
+
+
+template<typename coordT>
+std::pair<std::pair<typename Polygon<coordT>::coordinate_type,
+ typename Polygon<coordT>::coordinate_type>,
+ typename Polygon<coordT>::face_id_type>
+Polygon<coordT>::apply_reflection(
+ const coordinate_type& pos, const coordinate_type& displacement,
+ const face_id_type intruder_face) const
+{
+ const coordinate_type end = pos + displacement;
+ const std::pair<bool, coordinate_type> test_result =
+ test_intersect_segment_triangle(pos, end, faces.at(intruder_face));
+
+ const coordinate_type next_end =
+ reflect_plane(pos, end, faces.at(intruder_face));
+
+ return std::make_pair(
+ std::make_pair(test_result.second, next_end), intruder_face);
+}
+
+
+template<typename coordT>
+std::pair<bool, std::pair<Real, typename Polygon<coordT>::face_id_type> >
+Polygon<coordT>::intersect_ray(
+ const coordinate_type& pos, const coordinate_type& disp,
+ const face_id_type ignore_face) const
+{
+ const std::pair<std::vector<face_id_type>,
+ std::pair<face_id_type, std::pair<Real, Real> > > intruders =
+ this->get_faces_within_radius(pos, length(disp));
+
+ bool collide_face = false;
+ face_id_type first_collide_face_idx = std::numeric_limits<std::size_t>::max();
+ Real first_collide_distance = length(disp);
+ const coordinate_type end = pos + disp;
+ for(typename std::vector<face_id_type>::const_iterator
+ iter = intruders.first.begin(); iter != intruders.first.end(); ++iter)
+ {
+ if(*iter == ignore_face) continue;
+
+ const std::pair<bool, coordinate_type> test_result =
+ test_intersect_segment_triangle(pos, end, this->faces.at(*iter));
+
+ if(test_result.first)
+ {
+ const Real dist_to_face = length(test_result.second - pos);
+ if(dist_to_face < first_collide_distance)
+ {
+ collide_face = true;
+ first_collide_face_idx = *iter;
+ first_collide_distance = dist_to_face;
+ }
+ }
+ }
+
+ return std::make_pair(collide_face,
+ std::make_pair(first_collide_distance, first_collide_face_idx));
+}
+
+template<typename coordT>
+Real Polygon<coordT>::is_inside(const coordinate_type& coord) const
+{
+ throw ecell4::NotImplemented("polygon::is_inside");
+}
+
+template<typename coordT>
+typename Polygon<coordT>::coordinate_type
+Polygon<coordT>::draw_position(boost::shared_ptr<ecell4::RandomNumberGenerator>& rng) const
+{
+ throw ecell4::NotImplemented("polygon::draw_position");
+}
+
+template<typename coordT>
+bool Polygon<coordT>::test_AABB(const coordinate_type& l, const coordinate_type& u) const
+{
+ throw ecell4::NotImplemented("polygon::test_AABB");
+}
+
+#endif //EGFRD_POLYGON
diff --git a/ecell4/egfrd/README b/ecell4/egfrd/README
new file mode 100644
index 0000000..1d22685
--- /dev/null
+++ b/ecell4/egfrd/README
@@ -0,0 +1,95 @@
+
+:author: Koichi Takahashi
+
+
+E-Cell Particle Dynamics Prototype
+
+Copyright (C) 2008-2010 RIKEN
+Copyright (C) 2009-2010 AMOLF
+Copyright (C) 2005-2008 The Molecular Sciences Institute
+
+
+About this package
+========================
+
+This package is tentatively named E-Cell Particle Dynamics Prototype
+(EPDP). It currently implements the enhanced Greens Function Reaction
+Dynamics (eGFRD) algorithm and the reaction Brownian Dynamics (BD) simulation
+algorithm. Implementation of the original version of GFRD will
+possibly be added in future. The code is implemented with the hope
+that it will eventually be part of the E-Cell System Version 4
+multi-algorithm, multi-space simulation platform.
+
+The purpose of this prototype code written in mixed Python and C++ is
+to establish a solid and practical implementation of the algorithms,
+and to extend it into a form that is suitable for large-scale
+biochemical and cell simulations.
+
+The eGFRD algorithm first appeared and be used in a paper by
+Takahashi, Tanase-Nicola and ten Wolde [1], and will be described more
+in detail in a forthcoming paper[2].
+
+The reaction Brownian Dynamics algorithm is described in a paper by
+Morrelli and ten Wolde[3].
+
+
+Authors
+========================
+
+(alphabetical order)
+Kazunari Kaizu
+Moriyoshi Koizumi
+Thomase Miedema
+Koichi Takahashi
+
+
+License
+========================
+
+This package is distributed under the terms of GNU General Public License
+version 2. See COPYING.
+
+
+Building this package
+========================
+
+See INSTALL.
+
+
+History of the Code
+========================
+
+Koichi Takahashi initially stated development of the code in 2005 to
+implement his prototype of Greens Function Reaction Dynamics
+simulation method invented by Jeroen van Zon and Pieter Rein ten Wolde
+in AMOLF, Amsterdam[4]. He gave a brief invited talk about
+performance evaluation and applicability of the method to yeast
+pheromon response pathway (the Alpha pathway) using the prototype in
+the Third Annual Alpha Project Research Symposium (June 16-27, 2005, at UC
+Berkeley Art Museum).
+
+Later, in December 2006, ten Wolde, Sorin Tanase-Nicola, and Takahashi
+introduced the concept called first-passage processes[5][6] to Greens
+Function Reaction Dynamics by putting protective domains around
+particles to further boost the performance and accuracy of the method.
+The new method was named eGFRD (enhanced Greens Function Reaction
+Dynamics).
+
+
+Plans
+=========================
+
+Some features planned to be added are; surfaces, interactions between
+membrane proteins and proteins in solution, optimistic discrete-event
+scheduling for massive parallelization, connections to non-spatial
+simulation methods such as ODE and Gillespie methods.
+
+
+[1] K. Takahashi, S. Tanase-Nicola and P.R. ten Wolde, PNAS doi:10.1073/pnas.0906885107 (2010).
+[2] K. Takahashi, S. Tanase-Nicola and P.R. ten Wolde, in preparation.
+[3] M.J. Morelli and P.R. ten Wolde, J. Chem. Phys. 7;129(5):054112 (2008).
+[4] van Zon and ten Wolde, Phys. Rev. Lett. 94 (2005).
+[5] T. Opplestrup, V.V. Bulatov, G.H. Gilmer, M.H. Kalos, and B. Sadigh, Phys. Rev. Lett. 97 (2006).
+[6] M.H. Kalos, D. Levesque and L. Verlet, Phys. Rev. A 9 (1974).
+
+
diff --git a/ecell4/egfrd/ReactionRecord.hpp b/ecell4/egfrd/ReactionRecord.hpp
new file mode 100644
index 0000000..029a0d0
--- /dev/null
+++ b/ecell4/egfrd/ReactionRecord.hpp
@@ -0,0 +1,137 @@
+#ifndef REACTION_RECORD_HPP
+#define REACTION_RECORD_HPP
+
+#include <vector>
+#include "twofold_container.hpp"
+#include "utils/memberwise_compare.hpp"
+
+template<typename Tpid_, typename Trid_>
+class ReactionRecord
+{
+public:
+ typedef Tpid_ particle_id_pair;
+ typedef Trid_ reaction_rule_id_type;
+ typedef std::vector<particle_id_pair> container_type;
+ typedef container_type products_type;
+ typedef container_type reactants_type;
+
+public:
+ ReactionRecord()
+ : reaction_rule_id_(), reactants_(), products_() {}
+
+ template<typename Tset>
+ ReactionRecord(reaction_rule_id_type const& rid,
+ Tset const& products)
+ : reaction_rule_id_(rid), reactants_(),
+ products_(boost::begin(products), boost::end(products)) {}
+
+ template<typename Tset>
+ ReactionRecord(reaction_rule_id_type const& rid,
+ Tset const& products,
+ particle_id_pair const& p1)
+ : reaction_rule_id_(rid), reactants_(1, p1),
+ products_(boost::begin(products), boost::end(products)) {}
+
+ template<typename Tset>
+ ReactionRecord(reaction_rule_id_type const& rid,
+ Tset const& products,
+ particle_id_pair const& p1, particle_id_pair const& p2)
+ : reaction_rule_id_(rid), reactants_(),
+ products_(boost::begin(products), boost::end(products))
+ {
+ reactants_.push_back(p1);
+ reactants_.push_back(p2);
+ }
+
+ // HEADS UP: move constructor!
+ ReactionRecord(ReactionRecord const& that)
+ {
+ swap(const_cast<ReactionRecord&>(that));
+ }
+
+ reaction_rule_id_type const& reaction_rule_id() const
+ {
+ return reaction_rule_id_;
+ }
+
+ reactants_type const& reactants() const
+ {
+ return reactants_;
+ }
+
+ products_type const& products() const
+ {
+ return products_;
+ }
+
+ operator bool() const
+ {
+ return reactants_.size() != 0;
+ }
+
+ bool operator==(ReactionRecord const& rhs) const
+ {
+ return reaction_rule_id_ == rhs.reaction_rule_id() &&
+ memberwise_compare(reactants_, rhs.reactants_) == 0 &&
+ memberwise_compare(products_, rhs.products_) == 0;
+ }
+
+ bool operator!=(ReactionRecord const& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ void swap(ReactionRecord& that)
+ {
+ std::swap(reaction_rule_id_, that.reaction_rule_id_);
+ reactants_.swap(that.reactants_);
+ products_.swap(that.products_);
+ }
+
+protected:
+ reaction_rule_id_type reaction_rule_id_;
+ reactants_type reactants_;
+ products_type products_;
+};
+
+template<typename Tchar, typename Ttraits, typename Tpid, typename Trid>
+inline std::basic_ostream<Tchar, Ttraits>&
+operator<<(std::basic_ostream<Tchar, Ttraits>& out,
+ ReactionRecord<Tpid, Trid> const& r)
+{
+ bool first;
+ out << "ReactionRecord(reaction_rule_id=" << r.reaction_rule_id() << ", ";
+ out << "reactants={";
+ typedef typename ReactionRecord<Tpid, Trid>::reactants_type reactants_type;
+ typedef typename ReactionRecord<Tpid, Trid>::products_type products_type;
+ reactants_type const& reactants(r.reactants());
+ for (typename boost::range_const_iterator<reactants_type>::type
+ i(boost::begin(reactants)), e(boost::end(reactants));
+ i != e; ++i)
+ {
+ if (!first)
+ {
+ out << ", ";
+ }
+ out << (*i).first;
+ first = false;
+ }
+ out << "}, products={";
+ first = true;
+ products_type const& products(r.products());
+ for (typename boost::range_const_iterator<products_type>::type
+ i(boost::begin(products)), e(boost::end(products));
+ i != e; ++i)
+ {
+ if (!first)
+ {
+ out << ", ";
+ }
+ out << (*i).first;
+ first = false;
+ }
+ out << "})";
+ return out;
+}
+
+#endif /* REACTION_RECORD_HPP */
diff --git a/ecell4/egfrd/ReactionRecorder.hpp b/ecell4/egfrd/ReactionRecorder.hpp
new file mode 100644
index 0000000..2ef869e
--- /dev/null
+++ b/ecell4/egfrd/ReactionRecorder.hpp
@@ -0,0 +1,16 @@
+#ifndef REACTION_RECORDER_HPP
+#define REACTION_RECORDER_HPP
+
+template<typename Trr_>
+class ReactionRecorder
+{
+public:
+ typedef Trr_ reaction_record_type;
+
+public:
+ virtual ~ReactionRecorder() {}
+
+ virtual void operator()(reaction_record_type const& rec) = 0;
+};
+
+#endif /* REACTION_RECORDER_HPP */
diff --git a/ecell4/egfrd/ReactionRecorderWrapper.hpp b/ecell4/egfrd/ReactionRecorderWrapper.hpp
new file mode 100644
index 0000000..82ee974
--- /dev/null
+++ b/ecell4/egfrd/ReactionRecorderWrapper.hpp
@@ -0,0 +1,134 @@
+#ifndef REACTION_RECORDER_WRAPPER_HPP
+#define REACTION_RECORDER_WRAPPER_HPP
+
+#include <boost/shared_ptr.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/Identifier.hpp>
+#include "ReactionRecorder.hpp"
+#include "ReactionRecord.hpp"
+
+
+template<typename Trr_>
+class ReactionRecorderWrapper
+ : public ReactionRecorder<Trr_>
+{
+public:
+
+ typedef ReactionRecorder<Trr_> base_type;
+
+ typedef typename base_type::reaction_record_type reaction_record_type;
+ typedef typename reaction_record_type::particle_id_pair particle_id_pair;
+ typedef typename reaction_record_type::reaction_rule_id_type reaction_rule_id_type;
+ typedef typename reaction_record_type::reactants_type reactants_type;
+ typedef typename reaction_record_type::products_type products_type;
+
+public:
+
+ /**
+ * The following class is almost same with ReactionRecord now.
+ * This should be deprecated, or replaced with ReactionRecord.
+ */
+ class ReactionInfo
+ {
+ public:
+
+ typedef particle_id_pair element_type;
+ typedef std::vector<element_type> container_type;
+
+ public:
+
+ ReactionInfo(
+ const Real t, const container_type& reactants, const container_type& products)
+ : t_(t), reactants_(reactants), products_(products)
+ {}
+
+ ReactionInfo(const ReactionInfo& another)
+ : t_(another.t()), reactants_(another.reactants()), products_(another.products())
+ {}
+
+ Real t() const
+ {
+ return t_;
+ }
+
+ const container_type& reactants() const
+ {
+ return reactants_;
+ }
+
+ void add_reactant(const element_type& elem)
+ {
+ reactants_.push_back(elem);
+ }
+
+ const container_type& products() const
+ {
+ return products_;
+ }
+
+ void add_product(const element_type& elem)
+ {
+ products_.push_back(elem);
+ }
+
+ protected:
+
+ Real t_;
+ container_type reactants_, products_;
+ };
+
+ // typedef reaction_record_type reaction_info_type;
+ typedef ReactionInfo reaction_info_type;
+
+public:
+
+ ReactionRecorderWrapper()
+ : backend_()
+ {
+ ;
+ }
+
+ virtual ~ReactionRecorderWrapper()
+ {
+ ;
+ }
+
+ virtual void operator()(reaction_record_type const& rec)
+ {
+ if (backend_)
+ {
+ (*backend_)(rec);
+ }
+
+ last_reactions_.push_back(std::make_pair(
+ rec.reaction_rule_id(), reaction_info_type(0.0, rec.reactants(), rec.products())));
+ }
+
+ const std::vector<std::pair<ecell4::ReactionRule, reaction_info_type> >& last_reactions() const
+ {
+ return last_reactions_;
+ }
+
+ void clear()
+ {
+ last_reactions_.clear();
+ }
+
+ boost::shared_ptr<base_type> const& backend() const
+ {
+ return backend_;
+ }
+
+ boost::shared_ptr<base_type>& backend()
+ {
+ return backend_;
+ }
+
+protected:
+
+ std::vector<std::pair<ecell4::ReactionRule, reaction_info_type> > last_reactions_;
+ boost::shared_ptr<base_type> backend_;
+};
+
+
+#endif /* REACTION_RECORDER_WRAPPER_HPP */
diff --git a/ecell4/egfrd/ReactionRuleInfo.hpp b/ecell4/egfrd/ReactionRuleInfo.hpp
new file mode 100644
index 0000000..f564111
--- /dev/null
+++ b/ecell4/egfrd/ReactionRuleInfo.hpp
@@ -0,0 +1,112 @@
+#ifndef REACTION_RULE_INFO_HPP
+#define REACTION_RULE_INFO_HPP
+
+#include <vector>
+#include <algorithm>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include "twofold_container.hpp"
+
+#include <sstream>
+
+template<typename Tid_, typename Tsid_, typename Trate_>
+class ReactionRuleInfo
+{
+public:
+ typedef Tsid_ species_id_type;
+
+private:
+ typedef std::vector<species_id_type> species_id_vector;
+
+public:
+ typedef species_id_vector species_id_range;
+ typedef Tid_ identifier_type;
+ typedef Trate_ rate_type;
+
+ identifier_type const& id() const
+ {
+ return id_;
+ }
+
+ species_id_range const& get_products() const
+ {
+ return products_;
+ }
+
+ twofold_container<species_id_type> const& get_reactants() const
+ {
+ return reactants_;
+ }
+
+ rate_type k() const
+ {
+ return k_;
+ }
+
+ template<typename Tr1_, typename Tr2_>
+ ReactionRuleInfo(identifier_type const& id, rate_type const& k,
+ Tr1_ const& reactants, Tr2_ const& products)
+ : id_(id), k_(k)
+ {
+ std::copy(boost::begin(reactants),
+ boost::end(reactants),
+ std::back_inserter(reactants_));
+ std::copy(boost::begin(products),
+ boost::end(products),
+ std::back_inserter(products_));
+ }
+
+ ReactionRuleInfo(): id_(), k_(), reactants_(), products_() {}
+
+ bool operator==(ReactionRuleInfo const& rhs) const
+ {
+ return id_ == rhs.id();
+ }
+
+ std::string c_str(void) const
+ {
+ std::ostringstream os;
+ if (this->reactants_.size() == 2) {
+ os << this->reactants_[0] << " + " << this->reactants_[1] << " ";
+ } else if (this->reactants_.size() == 1) {
+ os << this->reactants_[0] << " ";
+ } else {
+ os << "Invalid reactants size " << this->reactants_.size() << " ";
+ }
+ os << " ==> ";
+ if (this->products_.size() == 2) {
+ os << this->products_[0] << " + " << this->products_[1] << " ";
+ } else if (this->products_.size() == 1) {
+ os << this->products_[0] << " ";
+ } else {
+ os << "Invalid reactants size " << this->products_.size() << " ";
+ }
+ os << " K: " << this->k_;
+ return std::string( os.str() );
+ }
+
+private:
+ identifier_type id_;
+ rate_type k_;
+ twofold_container<species_id_type> reactants_;
+ species_id_vector products_;
+};
+
+template<typename Tid, typename Tsid, typename Trate>
+inline bool print_reaction_rule_vector(std::vector<ReactionRuleInfo<Tid, Tsid, Trate> > const &rrv)
+{
+ typename std::vector<ReactionRuleInfo<Tid, Tsid, Trate> >::const_iterator it( rrv.begin() );
+ for( ; it != rrv.end(); it++) {
+ std::cout << it->c_str() << std::endl;
+ }
+ std::cout << "=============================================================" << std::endl;
+ return true;
+}
+
+template<typename Tid, typename Tsid, typename Trate>
+inline bool valid(ReactionRuleInfo<Tid, Tsid, Trate> const& r)
+{
+ return r.get_reactants().size() != 0;
+}
+
+#endif /* REACTION_RULE_INFO_HPP */
diff --git a/ecell4/egfrd/Real3Type.hpp b/ecell4/egfrd/Real3Type.hpp
new file mode 100644
index 0000000..e52eb9c
--- /dev/null
+++ b/ecell4/egfrd/Real3Type.hpp
@@ -0,0 +1,58 @@
+#ifndef POSITION3_TRAITS_HPP
+#define POSITION3_TRAITS_HPP
+
+// This file containing the reference to the ecell4::Real3 and
+// some template traits of ecell4::Real3.
+//
+
+#include <ostream>
+#include <iomanip>
+#include <functional>
+#include <algorithm>
+
+#include <ecell4/core/Real3.hpp>
+
+#include <boost/array.hpp>
+#include "utils/array_traits.hpp"
+#include "linear_algebra.hpp"
+
+template<typename T_>
+struct shape_position_type
+{
+ struct argument_is_not_a_shape;
+ static const std::size_t x = sizeof(argument_is_not_a_shape);
+};
+
+template<typename T_>
+struct shape_length_type
+{
+ typedef typename element_type_of<typename shape_position_type<typename boost::remove_cv<T_>::type >::type>::type type;
+};
+
+template <std::size_t N_>
+struct is_vector<ecell4::Real3, N_>: public boost::mpl::true_ {};
+
+template <>
+struct element_type_of<ecell4::Real3>
+{
+ typedef ecell4::Real3::value_type type;
+};
+
+template<>
+struct shape_position_type<ecell4::Real3>
+{
+ typedef ecell4::Real3 type;
+};
+
+template<>
+struct shape_length_type<ecell4::Real3>
+{
+ typedef ecell4::Real3::value_type type;
+};
+
+inline ecell4::Real3 shape_position(ecell4::Real3 const &v)
+{
+ return v;
+}
+
+#endif /* POSITION3_TRAITS_HPP */
diff --git a/ecell4/egfrd/ShapedDomain.hpp b/ecell4/egfrd/ShapedDomain.hpp
new file mode 100644
index 0000000..bc607d0
--- /dev/null
+++ b/ecell4/egfrd/ShapedDomain.hpp
@@ -0,0 +1,31 @@
+#ifndef SHAPED_DOMAIN_HPP
+#define SHAPED_DOMAIN_HPP
+
+#include "Domain.hpp"
+
+template<typename Ttraits_>
+class ShapedDomain: public Domain<Ttraits_>
+{
+public:
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::domain_id_type identifier_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::traits_type::position_type position_type;
+ typedef Domain<Ttraits_> base_type;
+
+public:
+ virtual ~ShapedDomain() {}
+
+ virtual position_type const& position() const = 0;
+
+ virtual position_type& position() = 0;
+
+ virtual length_type const& size() const = 0;
+
+ virtual length_type& size() = 0;
+
+ ShapedDomain(identifier_type const& id)
+ : base_type(id) {}
+};
+
+#endif /* SHAPED_DOMAIN_HPP */
diff --git a/ecell4/egfrd/Shell.hpp b/ecell4/egfrd/Shell.hpp
new file mode 100644
index 0000000..e632578
--- /dev/null
+++ b/ecell4/egfrd/Shell.hpp
@@ -0,0 +1,111 @@
+#ifndef SHELL_HPP
+#define SHELL_HPP
+
+#include <ecell4/core/config.h>
+#include <ecell4/core/hash.hpp>
+
+#include <ostream>
+
+template<typename Tshape_, typename Tdid_>
+struct Shell
+{
+ typedef Tshape_ shape_type;
+ typedef Tdid_ domain_id_type;
+ typedef typename shape_type::position_type position_type;
+ typedef typename shape_type::length_type length_type;
+
+ Shell(): domain_id_(), shape_() {}
+
+ Shell(domain_id_type const& domain_id, shape_type const& shape)
+ : domain_id_(domain_id), shape_(shape) {}
+
+ position_type& position()
+ {
+ return shape_.position();
+ }
+
+ position_type const& position() const
+ {
+ return shape_.position();
+ }
+
+ shape_type& shape()
+ {
+ return shape_;
+ }
+
+ shape_type const& shape() const
+ {
+ return shape_;
+ }
+
+ domain_id_type const& did() const
+ {
+ return domain_id_;
+ }
+
+ domain_id_type& did()
+ {
+ return domain_id_;
+ }
+
+ bool operator==(Shell const& rhs) const
+ {
+ return domain_id_ == rhs.did() && shape_ == rhs.shape();
+ }
+
+ bool operator!=(Shell const& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+private:
+ domain_id_type domain_id_;
+ shape_type shape_;
+};
+
+template<typename Tshape_, typename Tdid_>
+inline Shell<Tshape_, Tdid_> offset(
+ Shell<Tshape_, Tdid_> const& shape, typename Shell<Tshape_, Tdid_>::position_type off)
+{
+ Shell<Tshape_, Tdid_> retval(shape);
+ retval.position() += off;
+ return retval;
+}
+
+// template<typename Tshape_, typename Tdid_>
+// inline typename Shell<Tshape_, Tdid_>::shape_type& shape(Shell<Tshape_, Tdid_>& obj)
+// {
+// return obj.shape();
+// }
+
+template<typename Tshape_, typename Tdid_>
+inline typename Shell<Tshape_, Tdid_>::shape_type const& shape(Shell<Tshape_, Tdid_> const& obj)
+{
+ return obj.shape();
+}
+
+template<typename Tstrm_, typename Ttraits_, typename Tshape_, typename Tdid_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm, const Shell<Tshape_, Tdid_>& v)
+{
+ strm << "Shell(" << v.shape() << ", " << v.did() << ")";
+ return strm;
+}
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<typename Tshape_, typename Tdid_>
+struct hash<Shell<Tshape_, Tdid_> >
+{
+ typedef Shell<Tshape_, Tdid_> argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<typename argument_type::shape_type>()(val.shape()) ^
+ hash<typename argument_type::domain_id_type>()(val.did());
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+#endif /* SHELL_HPP */
diff --git a/ecell4/egfrd/ShellID.hpp b/ecell4/egfrd/ShellID.hpp
new file mode 100644
index 0000000..b48ebb2
--- /dev/null
+++ b/ecell4/egfrd/ShellID.hpp
@@ -0,0 +1,40 @@
+#ifndef SHELL_ID_HPP
+#define SHELL_ID_HPP
+
+#include <ecell4/core/config.h>
+#include <ecell4/core/hash.hpp>
+
+#include <ostream>
+// #include "Identifier.hpp"
+#include <ecell4/core/Identifier.hpp>
+
+struct ShellID: public ecell4::Identifier<ShellID, unsigned long long, int>
+{
+ typedef ecell4::Identifier<ShellID, unsigned long long, int> base_type;
+
+ ShellID(value_type const& value = value_type(0, 0))
+ : base_type(value) {}
+};
+
+ECELL4_DEFINE_HASH_BEGIN()
+
+template<>
+struct hash<ShellID>
+{
+ std::size_t operator()(ShellID const& val) const
+ {
+ return static_cast<std::size_t>(val().first ^ val().second);
+ }
+};
+
+ECELL4_DEFINE_HASH_END()
+
+template<typename Tstrm_>
+inline std::basic_ostream<Tstrm_>& operator<<(std::basic_ostream<Tstrm_>& strm,
+ const ShellID& v)
+{
+ strm << "ShellID(" << v().first << ":" << v().second << ")";
+ return strm;
+}
+
+#endif /* SHELL_ID_HPP */
diff --git a/ecell4/egfrd/Single.hpp b/ecell4/egfrd/Single.hpp
new file mode 100644
index 0000000..06ce361
--- /dev/null
+++ b/ecell4/egfrd/Single.hpp
@@ -0,0 +1,45 @@
+#ifndef SINGLE_HPP
+#define SINGLE_HPP
+
+#include <utility>
+#include "ShapedDomain.hpp"
+
+template<typename Ttraits_>
+class Single: public ShapedDomain<Ttraits_>
+{
+public:
+ typedef ShapedDomain<Ttraits_> base_type;
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::traits_type::position_type position_type;
+ typedef typename traits_type::world_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::domain_id_type identifier_type;
+ typedef typename traits_type::world_type::traits_type::D_type D_type;
+
+public:
+ virtual ~Single() {}
+
+ Single(identifier_type const& id,
+ particle_id_pair const& particle)
+ : base_type(id), particle_(particle) {}
+
+ particle_id_pair const& particle() const
+ {
+ return particle_;
+ }
+
+ particle_id_pair& particle()
+ {
+ return particle_;
+ }
+
+ D_type const& D() const
+ {
+ return particle_.second.D();
+ }
+
+protected:
+ particle_id_pair particle_;
+};
+
+#endif /* SINGLE_HPP */
diff --git a/ecell4/egfrd/SphericalBesselGenerator.cpp b/ecell4/egfrd/SphericalBesselGenerator.cpp
new file mode 100644
index 0000000..5647eb4
--- /dev/null
+++ b/ecell4/egfrd/SphericalBesselGenerator.cpp
@@ -0,0 +1,271 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <cassert>
+
+#include "compat.h"
+
+#include "SphericalBesselGenerator.hpp"
+
+#ifndef NO_BESSEL_TABLE
+#include "SphericalBesselTable.hpp"
+#endif
+
+
+#ifndef NO_BESSEL_TABLE
+static inline double hermite_interp(double x,
+ double x0, double dx,
+ double const* y_array)
+#else
+static inline double hermite_interp(double x,
+ double x0, double dx,
+ std::vector<double> const& y_array)
+#endif
+{
+ const double hinv = 1.0 / dx;
+
+ const size_t i = static_cast<size_t>((x - x0 ) * hinv);
+ const size_t index = i * 2;
+
+ const double x_lo = (x - x0) * hinv - i;
+ const double x_hi = 1.0 - x_lo;
+
+ const double y_lo = y_array[index];
+ const double ydot_lo = y_array[index + 1] * dx;
+ const double y_hi = y_array[index + 2];
+ const double ydot_hi = y_array[index + 3] * dx;
+
+ return x_hi * x_hi * (y_lo + x_lo * (2 * y_lo + ydot_lo))
+ + x_lo * x_lo * (y_hi + x_hi * (2 * y_hi - ydot_hi));
+}
+
+#ifndef NO_BESSEL_TABLE
+inline static Real interp(Real x_start, Real delta_x,
+ Real const* yTable, Real x)
+#else
+inline static Real interp(Real x_start, Real delta_x,
+ std::vector<double> const& yTable, Real x)
+#endif
+{
+ return hermite_interp(x, x_start, delta_x, yTable);
+}
+
+static Real _j(UnsignedInteger n, Real z)
+{
+ return gsl_sf_bessel_jl(n, z);
+}
+
+static Real _y(UnsignedInteger n, Real z)
+{
+ return gsl_sf_bessel_yl(n, z);
+}
+
+SphericalBesselGenerator const& SphericalBesselGenerator::instance()
+{
+ static const SphericalBesselGenerator sphericalBesselGenerator;
+ return sphericalBesselGenerator;
+}
+
+
+UnsignedInteger SphericalBesselGenerator::getMinNJ()
+{
+ return sb_table::sj_table_min;
+}
+
+UnsignedInteger SphericalBesselGenerator::getMinNY()
+{
+ return sb_table::sy_table_min;
+}
+
+UnsignedInteger SphericalBesselGenerator::getMaxNJ()
+{
+ return sb_table::sj_table_max;
+}
+
+UnsignedInteger SphericalBesselGenerator::getMaxNY()
+{
+ return sb_table::sy_table_max;
+}
+
+#ifndef NO_BESSEL_TABLE
+static sb_table::Table const* getSJTable(UnsignedInteger n)
+{
+ return sb_table::sj_table[n];
+}
+
+
+static sb_table::Table const* getSYTable(UnsignedInteger n)
+{
+ return sb_table::sy_table[n];
+}
+
+static inline Real _j_table(UnsignedInteger n, Real z)
+{
+ sb_table::Table const* tablen(getSJTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+
+static inline Real _y_table(UnsignedInteger n, Real z)
+{
+ sb_table::Table const* tablen(getSYTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+#else
+sb_table::Table const* SphericalBesselGenerator::getSJTable(UnsignedInteger n) const
+{
+ return &sj_table_[n];
+}
+
+
+sb_table::Table const* SphericalBesselGenerator::getSYTable(UnsignedInteger n) const
+{
+ return &sy_table_[n];
+}
+
+Real SphericalBesselGenerator::_j_table(UnsignedInteger n, Real z) const
+{
+ sb_table::Table const* tablen(getSJTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+
+Real SphericalBesselGenerator::_y_table(UnsignedInteger n, Real z) const
+{
+ sb_table::Table const* tablen(getSYTable(n));
+
+ return interp(tablen->x_start, tablen->delta_x, tablen->y, z);
+}
+#endif
+
+static inline Real _j_smalln(UnsignedInteger n, Real z)
+{
+ assert(n <= 3 && n >= 0);
+
+ if(n == 0)
+ {
+ if(z != 0)
+ {
+ return std::sin(z) / z;
+ }
+ else
+ {
+ return 1.0;
+ }
+ }
+
+ if(z == 0.0)
+ {
+ return 0.0;
+ }
+
+ Real sin_z;
+ Real cos_z;
+ sincos(z, &sin_z, &cos_z);
+
+ const Real z_r(1. / z);
+
+ if(n == 1)
+ {
+ return (sin_z * z_r - cos_z) * z_r;
+ }
+ else if(n == 2)
+ {
+ const Real _3_zsq(3. * z_r * z_r);
+ return (_3_zsq - 1) * sin_z * z_r - _3_zsq * cos_z;
+ }
+ else //if(n == 3)
+ {
+ const Real _15_zsq(15. * z_r * z_r);
+ return ((_15_zsq - 6.) * sin_z * z_r -
+ (_15_zsq - 1) * cos_z) * z_r;
+ }
+
+}
+
+static inline Real _y_smalln(UnsignedInteger n, Real z)
+{
+ assert(n <= 2 && n >= 0);
+
+ if(n == 0)
+ {
+ return - std::cos(z) / z;
+ }
+
+ Real sin_z;
+ Real cos_z;
+ sincos(z, &sin_z, &cos_z);
+
+ const Real z_r(1. / z);
+
+ if(n == 1)
+ {
+ return - (cos_z * z_r + sin_z) * z_r;
+ }
+ else //if(n == 2)
+ {
+ const Real _3_zsq(3. * z_r * z_r);
+ return (1 - _3_zsq) * cos_z * z_r - _3_zsq * sin_z;
+ }
+}
+
+
+
+Real SphericalBesselGenerator::j(UnsignedInteger n, Real z) const
+{
+ if(n <= 3)
+ {
+ return _j_smalln(n, z);
+ }
+
+ if(n > getMaxNJ())
+ {
+ return _j(n, z);
+ }
+
+ const sb_table::Table* table(getSJTable(n));
+ assert(table != 0);
+
+ const Real minz(table->x_start + table->delta_x * 3);
+ const Real maxz(table->x_start + table->delta_x * (table->N-3));
+
+ if(z >= minz && z < maxz)
+ {
+ return _j_table(n, z);
+ }
+ else
+ {
+ return _j(n, z);
+ }
+}
+
+Real SphericalBesselGenerator::y(const UnsignedInteger n, const Real z) const
+{
+ if(n <= 2)
+ {
+ return _y_smalln(n, z);
+ }
+
+ if(n > getMaxNY())
+ {
+ return _y(n, z);
+ }
+
+ const sb_table::Table* table(getSYTable(n));
+ assert(table != 0);
+
+ const Real minz(table->x_start + table->delta_x * 3);
+ const Real maxz(table->x_start + table->delta_x * (table->N-3));
+
+ if(z >= minz && z < maxz)
+ {
+ return _y_table(n, z);
+ }
+ else
+ {
+ return _y(n, z);
+ }
+}
+
diff --git a/ecell4/egfrd/SphericalBesselGenerator.hpp b/ecell4/egfrd/SphericalBesselGenerator.hpp
new file mode 100644
index 0000000..c9e13ea
--- /dev/null
+++ b/ecell4/egfrd/SphericalBesselGenerator.hpp
@@ -0,0 +1,109 @@
+#ifndef __SPHERICALBESSELGENERATOR_HPP
+#define __SPHERICALBESSELGENERATOR_HPP
+
+#include <cmath>
+
+#include <gsl/gsl_errno.h>
+#include <gsl/gsl_spline.h>
+#include <gsl/gsl_sf_bessel.h>
+
+#include "Defs.hpp"
+
+// #define NO_BESSEL_TABLE
+
+#ifdef NO_BESSEL_TABLE
+#include "tablegen/sjy_table.hpp"
+
+namespace sb_table
+{
+
+struct Table
+{
+ unsigned int N;
+ double x_start;
+ double delta_x;
+ std::vector<double> y;
+};
+
+const unsigned int sj_table_min = 4;
+const unsigned int sj_table_max = 51;
+const unsigned int sy_table_min = 3;
+const unsigned int sy_table_max = 40;
+const unsigned int sjy_table_resolution = 35;
+
+} // sb_table
+#endif
+
+class SphericalBesselGenerator
+{
+
+ typedef UnsignedInteger Index;
+
+public:
+
+ SphericalBesselGenerator()
+ {
+#ifdef NO_BESSEL_TABLE
+ // std::cout << "SphericalBesselGenerator::SphericalBesselGenerator() was called."<< std::endl;
+ sjy_table table = jnyn(std::max(sb_table::sj_table_max, sb_table::sy_table_max), sb_table::sjy_table_resolution);
+
+ sj_table_.resize(sb_table::sj_table_max + 1);
+ for (unsigned int n(sb_table::sj_table_min); n<= sb_table::sj_table_max; ++n)
+ {
+ const int start(searchsorted(table.z, minz_j(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_j(n)));
+ const std::vector<double> js(get_sub_sequence_from_matrix2(table.j, table.jdot, n, start, end));
+
+ const sb_table::Table sj_table_n = {end - start, z_start, table.delta, js};
+ sj_table_[n] = sj_table_n;
+ }
+
+ sy_table_.resize(sb_table::sy_table_max + 1);
+ for (unsigned int n(sb_table::sy_table_min); n<= sb_table::sy_table_max; ++n)
+ {
+ const int start(searchsorted(table.z, minz_y(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_y(n)));
+ const std::vector<double> ys(get_sub_sequence_from_matrix2(table.y, table.ydot, n, start, end));
+
+ const sb_table::Table sy_table_n = {end - start, z_start, table.delta, ys};
+ sy_table_[n] = sy_table_n;
+ }
+ // std::cout << "SphericalBesselGenerator::SphericalBesselGenerator() was done."<< std::endl;
+#endif
+ }
+
+ ~SphericalBesselGenerator()
+ {
+ ; // do nothing
+ }
+
+ Real j(UnsignedInteger n, Real z) const;
+
+ Real y(UnsignedInteger n, Real z) const;
+
+ static UnsignedInteger getMinNJ();
+ static UnsignedInteger getMinNY();
+ static UnsignedInteger getMaxNJ();
+ static UnsignedInteger getMaxNY();
+
+ static SphericalBesselGenerator const& instance();
+
+#ifdef NO_BESSEL_TABLE
+ Real _j_table(UnsignedInteger n, Real z) const;
+ Real _y_table(UnsignedInteger n, Real z) const;
+ sb_table::Table const* getSJTable(UnsignedInteger n) const;
+ sb_table::Table const* getSYTable(UnsignedInteger n) const;
+
+private:
+
+ std::vector<sb_table::Table> sj_table_;
+ std::vector<sb_table::Table> sy_table_;
+#endif
+};
+
+
+
+
+#endif /* __SPHERICALBESSELGENERATOR_HPP */
diff --git a/ecell4/egfrd/StlFileReader.hpp b/ecell4/egfrd/StlFileReader.hpp
new file mode 100644
index 0000000..02cddad
--- /dev/null
+++ b/ecell4/egfrd/StlFileReader.hpp
@@ -0,0 +1,270 @@
+#ifndef GFRD_POLYGON_STL_FILE_READER
+#define GFRD_POLYGON_STL_FILE_READER
+#include <boost/array.hpp>
+#include <stdexcept>
+#include <string>
+#include <vector>
+#include <fstream>
+#include <iostream>
+#include <sstream>
+#include "Real3Type.hpp"
+
+template<typename coordT>
+struct StlTriangle
+{
+ StlTriangle(){}
+ StlTriangle(const coordT& n, const boost::array<coordT, 3>& vtx)
+ : normal(n), vertices(vtx)
+ {}
+ coordT normal;
+ boost::array<coordT, 3> vertices;
+};
+
+template<typename coordT>
+class StlFileReader
+{
+ public:
+ typedef StlTriangle<coordT> triangle_type;
+ enum FileType
+ {
+ Ascii,
+ Binary,
+ };
+
+ StlFileReader(){}
+ ~StlFileReader(){}
+
+ std::vector<triangle_type>
+ read(const std::string& filename, const FileType t) const;
+
+ private:
+
+ struct endsolid_exception{};
+
+ std::vector<triangle_type> read_ascii(const std::string& filename) const;
+ coordT read_ascii_vertex(const std::string& line) const;
+ coordT read_ascii_normal(const std::string& line) const;
+ triangle_type read_ascii_triangle(std::ifstream& ifs) const;
+
+ std::vector<triangle_type> read_binary(const std::string& filename) const;
+ coordT read_binary_vector(std::ifstream& ifs) const;
+ triangle_type read_binary_triangle(std::ifstream& ifs) const;
+};
+
+template<typename coordT>
+std::vector<StlTriangle<coordT> >
+StlFileReader<coordT>::read(
+ const std::string& filename, const StlFileReader<coordT>::FileType type) const
+{
+ switch(type)
+ {
+ case Ascii:
+ return this->read_ascii(filename);
+ case Binary:
+ return this->read_binary(filename);
+ default:
+ throw std::invalid_argument("stl unknown type");
+ }
+}
+
+template<typename coordT>
+std::vector<StlTriangle<coordT> >
+StlFileReader<coordT>::read_ascii(const std::string& filename) const
+{
+ std::ifstream ifs(filename.c_str());
+ if(!ifs.good())
+ throw std::runtime_error("file open error");
+
+ while(!ifs.eof())
+ {
+ std::string line;
+ std::getline(ifs, line);
+ std::istringstream iss(line);
+ std::string prefix;
+ iss >> prefix;
+ if(prefix == "solid")
+ {
+ std::cerr << "found solid." << std::endl;
+ std::cerr << line << std::endl;
+ break;
+ }
+ }
+ if(ifs.eof())
+ throw std::runtime_error("could not find solid line");
+
+ std::vector<StlTriangle<coordT> > retval;
+ while(!ifs.eof())
+ {
+ try
+ {
+ retval.push_back(this->read_ascii_triangle(ifs));
+ }
+ catch(endsolid_exception& esl)
+ {
+ break;
+ }
+ }
+ return retval;
+}
+
+template<typename coordT>
+StlTriangle<coordT>
+StlFileReader<coordT>::read_ascii_triangle(std::ifstream& ifs) const
+{
+ StlTriangle<coordT> retval;
+ bool normal_read = false;
+ std::size_t vertex_index = 0;
+ while(!ifs.eof())
+ {
+ std::string line;
+ std::getline(ifs, line);
+ std::istringstream iss(line);
+ std::string prefix;
+ iss >> prefix;
+
+ if(prefix == "facet")
+ {
+ if(normal_read)
+ throw std::runtime_error("invalid syntax");
+ normal_read = true;
+ retval.normal = this->read_ascii_normal(line);
+ }
+ else if(prefix == "outer")
+ {
+ ; // outer loop
+ }
+ else if(prefix == "vertex")
+ {
+ if(vertex_index > 2)
+ throw std::runtime_error("invalid syntax");
+ retval.vertices.at(vertex_index) = this->read_ascii_vertex(line);
+ ++vertex_index;
+ }
+ else if(prefix == "endloop")
+ {
+ ;
+ }
+ else if(prefix == "endfacet")
+ {
+ return retval;
+ }
+ else if(prefix == "endsolid")
+ {
+ throw endsolid_exception();
+ }
+ else
+ {
+ continue; // comment line?
+ }
+ }
+ throw std::runtime_error("invalid syntax");
+}
+
+
+template<typename coordT>
+coordT StlFileReader<coordT>::read_ascii_vertex(const std::string& line) const
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ std::istringstream iss(line);
+ std::string prefix;
+ iss >> prefix;
+ if(prefix != "vertex") throw std::invalid_argument("not vertex line");
+ valueT x, y, z;
+ iss >> x >> y >> z;
+ return coordT(x, y, z);
+}
+
+template<typename coordT>
+coordT StlFileReader<coordT>::read_ascii_normal(const std::string& line) const
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ std::istringstream iss(line);
+ std::string facet, normal;
+ iss >> facet >> normal;
+ if(facet != "facet" || normal != "normal")
+ throw std::invalid_argument("not vertex line");
+ valueT x, y, z;
+ iss >> x >> y >> z;
+ return coordT(x, y, z);
+}
+
+template<typename coordT>
+std::vector<StlTriangle<coordT> >
+StlFileReader<coordT>::read_binary(const std::string& filename) const
+{
+ std::ifstream ifs(filename.c_str(), std::ios::in | std::ios::binary);
+ if(!ifs.good())
+ throw std::runtime_error("file open error");
+
+ ifs.seekg(0, ifs.end);
+ const std::size_t size_of_file = ifs.tellg();
+ ifs.seekg(0, ifs.beg);
+
+ char *ch_header = new char[81];
+ ifs.read(ch_header, 80);
+ ch_header[80] = '\0';
+ const std::string header(ch_header);
+ delete [] ch_header;
+ std::cerr << "header : " << header << std::endl;
+
+ char *ch_numTriangle = new char [sizeof(unsigned int)];
+ ifs.read(ch_numTriangle, sizeof(unsigned int));
+ const std::size_t num_Triangle = *reinterpret_cast<unsigned int*>(ch_numTriangle);
+ delete [] ch_numTriangle;
+ std::cerr << "# of face: " << num_Triangle << std::endl;
+
+ if(50 * num_Triangle + 80 + sizeof(unsigned int) != size_of_file)
+ {
+ std::cerr << "file size must be 50 * number of triangle + 80 + 4" << std::endl;
+ std::cerr << " = " << 50 * num_Triangle + 80 + sizeof(unsigned int) << std::endl;
+ throw std::runtime_error("invalid filesize");
+ }
+
+ std::vector<StlTriangle<coordT> > retval(num_Triangle);
+ for(std::size_t i=0; i < num_Triangle; ++i)
+ {
+ retval.at(i) = this->read_binary_triangle(ifs);
+ }
+ return retval;
+}
+
+template<typename coordT>
+coordT StlFileReader<coordT>::read_binary_vector(std::ifstream& ifs) const
+{
+ char *float0 = new char [sizeof(float)];
+ char *float1 = new char [sizeof(float)];
+ char *float2 = new char [sizeof(float)];
+
+ ifs.read(float0, sizeof(float));
+ ifs.read(float1, sizeof(float));
+ ifs.read(float2, sizeof(float));
+
+ const float x = *reinterpret_cast<float*>(float0);
+ const float y = *reinterpret_cast<float*>(float1);
+ const float z = *reinterpret_cast<float*>(float2);
+
+ delete [] float0;
+ delete [] float1;
+ delete [] float2;
+
+ return coordT(x, y, z);
+}
+
+template<typename coordT>
+StlTriangle<coordT>
+StlFileReader<coordT>::read_binary_triangle(std::ifstream& ifs) const
+{
+ const coordT normal = read_binary_vector(ifs);
+ boost::array<coordT, 3> vertices;
+ vertices[0] = this->read_binary_vector(ifs);
+ vertices[1] = this->read_binary_vector(ifs);
+ vertices[2] = this->read_binary_vector(ifs);
+
+ char *unused_data = new char [2];
+ ifs.read(unused_data, 2);
+ delete [] unused_data;
+
+ return StlTriangle<coordT>(normal, vertices);
+}
+
+#endif /* GFRD_POLYGON_STL_FILE_READER */
diff --git a/ecell4/egfrd/Transaction.hpp b/ecell4/egfrd/Transaction.hpp
new file mode 100644
index 0000000..4fddaa9
--- /dev/null
+++ b/ecell4/egfrd/Transaction.hpp
@@ -0,0 +1,290 @@
+#ifndef TRANSACTION_HPP
+#define TRANSACTION_HPP
+
+#include <vector>
+#include <map>
+#include <boost/bind.hpp>
+#include <boost/lexical_cast.hpp>
+#include "utils.hpp"
+#include "exceptions.hpp"
+#include "ParticleContainer.hpp"
+#include "sorted_list.hpp"
+#include "generator.hpp"
+#include "utils/unassignable_adapter.hpp"
+#include "utils/stringizer.hpp"
+
+template<typename Ttraits_>
+class Transaction: public ParticleContainer<Ttraits_>
+{
+public:
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::particle_id_pair_generator
+ particle_id_pair_generator;
+
+ virtual ~Transaction() {}
+
+ virtual particle_id_pair_generator* get_added_particles() const = 0;
+
+ virtual particle_id_pair_generator* get_removed_particles() const = 0;
+
+ virtual particle_id_pair_generator* get_modified_particles() const = 0;
+
+ virtual void rollback() = 0;
+};
+
+template<typename Tpc_>
+class TransactionImpl: public Transaction<typename Tpc_::traits_type>
+{
+public:
+ typedef Tpc_ particle_container_type;
+ typedef typename particle_container_type::traits_type traits_type;
+ typedef Transaction<traits_type> base_type;
+
+ typedef typename traits_type::particle_type particle_type;
+ typedef typename traits_type::particle_shape_type particle_shape_type;
+ typedef typename traits_type::molecule_info_type molecule_info_type;
+ typedef typename traits_type::species_id_type species_id_type;
+ typedef typename traits_type::position_type position_type;
+ typedef typename traits_type::particle_id_type particle_id_type;
+ typedef typename traits_type::size_type size_type;
+ typedef typename traits_type::length_type length_type;
+ typedef typename traits_type::structure_id_type structure_id_type;
+ typedef typename traits_type::structure_type structure_type;
+ typedef typename traits_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::particle_id_pair_and_distance
+ particle_id_pair_and_distance;
+ typedef typename traits_type::particle_id_pair_and_distance_list
+ particle_id_pair_and_distance_list;
+ typedef typename traits_type::particle_id_pair_generator
+ particle_id_pair_generator;
+
+ typedef typename base_type::time_type time_type;
+
+private:
+ typedef std::map<typename particle_id_pair::first_type,
+ typename particle_id_pair::second_type> particle_id_pair_set_type;
+ typedef sorted_list<std::vector<particle_id_type> > particle_id_list_type;
+
+public:
+ virtual std::pair<particle_id_pair, bool> new_particle(species_id_type const& sid,
+ position_type const& pos)
+ {
+ std::pair<particle_id_pair, bool> retval(pc_.new_particle(sid, pos));
+ const bool result(added_particles_.push_no_duplicate(retval.first.first));
+ BOOST_ASSERT(result);
+ return retval;
+ }
+
+ virtual bool update_particle(const particle_id_type& pid, const particle_type& p)
+ {
+ BOOST_ASSERT(removed_particles_.end() ==
+ removed_particles_.find(pid));
+ std::pair<typename particle_id_pair_set_type::iterator, bool> r(
+ orig_particles_.insert(particle_id_pair(
+ pid, particle_type())));
+ if (r.second &&
+ added_particles_.end() == added_particles_.find(pid))
+ {
+ modified_particles_.push_no_duplicate(pid);
+ particle_type _v(pc_.get_particle(pid).second);
+ std::swap((*r.first).second, _v);
+ }
+ return pc_.update_particle(pid, p);
+ }
+
+ virtual void remove_particle(particle_id_type const& id)
+ {
+ std::pair<typename particle_id_pair_set_type::iterator, bool> r(
+ orig_particles_.insert(particle_id_pair(
+ id, particle_type())));
+ if (r.second)
+ {
+ particle_type _v(pc_.get_particle(id).second);
+ std::swap((*r.first).second, _v);
+ }
+
+ if (added_particles_.erase(id) == 0)
+ {
+ modified_particles_.erase(id);
+ const bool result(removed_particles_.push_no_duplicate(id));
+ BOOST_ASSERT(result);
+ }
+ else
+ {
+ orig_particles_.erase(id);
+ }
+
+ pc_.remove_particle(id);
+ }
+
+ virtual particle_id_pair get_particle(particle_id_type const& id) const
+ {
+ return pc_.get_particle(id);
+ }
+
+ virtual bool has_particle(particle_id_type const& id) const
+ {
+ return pc_.has_particle(id);
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s) const
+ {
+ return pc_.check_overlap(s);
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore) const
+ {
+ return pc_.check_overlap(s, ignore);
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore1, particle_id_type const& ignore2) const
+ {
+ return pc_.check_overlap(s, ignore1, ignore2);
+ }
+
+ virtual Transaction<traits_type>* create_transaction()
+ {
+ return new TransactionImpl<particle_container_type>(*this);
+ }
+
+ virtual boost::shared_ptr<structure_type> get_structure(structure_id_type const& id) const
+ {
+ return pc_.get_structure(id);
+ }
+
+ // virtual molecule_info_type const& find_molecule_info(species_id_type const& id) const
+ // {
+ // return pc_.find_molecule_info(id);
+ // }
+
+ // virtual molecule_info_type const& get_molecule_info(species_id_type const& id)
+ // {
+ // return pc_.get_molecule_info(id);
+ // }
+
+ virtual molecule_info_type get_molecule_info(species_id_type const& id) const
+ {
+ return pc_.get_molecule_info(id);
+ }
+
+ virtual ecell4::Integer num_particles() const
+ {
+ return pc_.num_particles();
+ }
+
+ // virtual size_type num_particles() const
+ // {
+ // return pc_.num_particles();
+ // }
+
+ virtual const position_type& edge_lengths() const
+ {
+ return pc_.edge_lengths();
+ }
+
+ virtual particle_id_pair_generator* get_added_particles() const
+ {
+ return make_range_generator<true>(
+ make_transform_iterator_range(added_particles_,
+ boost::bind(&TransactionImpl::get_particle, this, _1)));
+ }
+
+ virtual particle_id_pair_generator* get_removed_particles() const
+ {
+ return make_range_generator<true>(
+ make_transform_iterator_range(removed_particles_,
+ boost::bind(&TransactionImpl::get_original_particle, this, _1)));
+ }
+
+ virtual particle_id_pair_generator* get_modified_particles() const
+ {
+ return make_range_generator<true>(
+ make_transform_iterator_range(modified_particles_,
+ boost::bind(&TransactionImpl::get_particle, this, _1)));
+ }
+
+ virtual void rollback()
+ {
+ for (typename particle_id_pair_set_type::iterator
+ i(orig_particles_.begin()), e(orig_particles_.end());
+ i != e; ++i)
+ {
+ pc_.update_particle((*i).first, (*i).second);
+ }
+
+ for (typename particle_id_list_type::iterator
+ i(added_particles_.begin()), e(added_particles_.end());
+ i != e; ++i)
+ {
+ pc_.remove_particle(*i);
+ }
+ added_particles_.clear();
+ modified_particles_.clear();
+ removed_particles_.clear();
+ orig_particles_.clear();
+ }
+
+ virtual length_type distance(position_type const& lhs,
+ position_type const& rhs) const
+ {
+ return pc_.distance(lhs, rhs);
+ }
+
+ virtual position_type apply_boundary(position_type const& v) const
+ {
+ return pc_.apply_boundary(v);
+ }
+
+ // virtual length_type apply_boundary(length_type const& v) const
+ // {
+ // return pc_.apply_boundary(v);
+ // }
+
+ virtual position_type periodic_transpose(position_type const& p0, position_type const& p1) const
+ {
+ return pc_.periodic_transpose(p0, p1);
+ }
+
+ // virtual length_type periodic_transpose(length_type const& p0, length_type const& p1) const
+ // {
+ // return pc_.periodic_transpose(p0, p1);
+ // }
+
+ virtual ~TransactionImpl() {}
+
+ TransactionImpl(particle_container_type& pc): pc_(pc) {}
+
+ /** ecell4::Space
+ */
+ // virtual const time_type& t() const
+ virtual const time_type t() const
+ {
+ return pc_.t();
+ }
+
+ virtual void set_t(const time_type& t)
+ {
+ pc_.set_t(t);
+ }
+
+private:
+ particle_id_pair get_original_particle(particle_id_type const& id) const
+ {
+ typename particle_id_pair_set_type::const_iterator i(orig_particles_.find(id));
+ if (orig_particles_.end() == i)
+ {
+ throw not_found(std::string("No such particle: id=")
+ + boost::lexical_cast<std::string>(id));
+ }
+ return *i;
+ }
+
+private:
+ particle_container_type& pc_;
+ particle_id_list_type added_particles_;
+ particle_id_list_type modified_particles_;
+ particle_id_pair_set_type orig_particles_;
+ particle_id_list_type removed_particles_;
+};
+
+#endif /* TRANSACTION_HPP */
diff --git a/ecell4/egfrd/TriangleOperation.hpp b/ecell4/egfrd/TriangleOperation.hpp
new file mode 100644
index 0000000..b3bd49d
--- /dev/null
+++ b/ecell4/egfrd/TriangleOperation.hpp
@@ -0,0 +1,187 @@
+#ifndef GFRD_POLYGON_TRIANGLE_OPERATION
+#define GFRD_POLYGON_TRIANGLE_OPERATION
+#include "Real3Type.hpp"
+#include <boost/array.hpp>
+#include <algorithm>
+#include <cassert>
+
+namespace ecell4{
+
+template<typename coordT>
+inline coordT centroid(const boost::array<coordT, 3>& vertices)
+{
+ return (vertices[0] + vertices[1] + vertices[2]) * (1e0 / 3e0);
+}
+
+template<typename coordT>
+inline coordT incenter(const boost::array<coordT, 3>& vertices)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ const valueT a = length(vertices[2] - vertices[1]);
+ const valueT b = length(vertices[0] - vertices[2]);
+ const valueT c = length(vertices[1] - vertices[0]);
+ const valueT abc = a + b + c;
+ return (vertices[0] * a + vertices[1] * b + vertices[2] * c) * (1e0 / abc);
+}
+
+template<typename coordT>
+inline coordT incenter(const boost::array<coordT, 3>& vertices,
+ const boost::array<coordT, 3>& edges)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ const valueT a = length(edges[1]);
+ const valueT b = length(edges[2]);
+ const valueT c = length(edges[0]);
+ const valueT abc = a + b + c;
+ return (vertices[0] * a + vertices[1] * b + vertices[2] * c) * (1e0 / abc);
+}
+
+template<typename coordT>
+inline coordT incenter(const boost::array<coordT, 3>& vertices,
+ const boost::array<typename element_type_of<coordT>::type, 3>& length_of_edge)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ const valueT a = length_of_edge[1];
+ const valueT b = length_of_edge[2];
+ const valueT c = length_of_edge[0];
+ const valueT abc = a + b + c;
+ return (vertices[0] * a + vertices[1] * b + vertices[2] * c) * (1e0 / abc);
+}
+
+template<typename coordT>
+inline std::size_t
+match_edge(const coordT& vec, const boost::array<coordT, 3>& edges,
+ const typename element_type_of<coordT>::type tol = 1e-10)
+{
+ for(std::size_t i=0; i<3; ++i)
+ {
+ if((std::abs(vec[0] - edges[i][0]) < tol) &&
+ (std::abs(vec[1] - edges[i][1]) < tol) &&
+ (std::abs(vec[2] - edges[i][2]) < tol)) return i;
+ }
+ throw std::invalid_argument("not match any edge");
+}
+
+template<typename coordT>
+coordT
+project_to_plane(const coordT& pos, const boost::array<coordT, 3>& vertices,
+ const coordT& normal)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ assert(std::abs(length(normal) - 1.0) < 1e-10);
+ const valueT distance = dot_product(normal, pos - vertices.front());
+ return pos - (normal * distance);
+}
+
+template<typename coordT>
+coordT
+closest_point(const coordT& pos, const boost::array<coordT, 3>& vertices)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ // this implementation is from Real-Time Collision Detection by Christer Ericson,
+ // published by Morgan Kaufmann Publishers, (c) 2005 Elsevier Inc.
+ // pp.141-142
+
+ const coordT a = vertices[0];
+ const coordT b = vertices[1];
+ const coordT c = vertices[2];
+
+ const coordT ab = b - a;
+ const coordT ac = c - a;
+ const coordT ap = pos - a;
+ const valueT d1 = dot_product(ab, ap);
+ const valueT d2 = dot_product(ac, ap);
+ if (d1 <= 0.0 && d2 <= 0.0)
+ return a;
+
+ const coordT bp = pos - b;
+ const valueT d3 = dot_product(ab, bp);
+ const valueT d4 = dot_product(ac, bp);
+ if (d3 >= 0.0 && d4 <= d3)
+ return b;
+
+ const valueT vc = d1*d4 - d3*d2;
+ if (vc <= 0.0 && d1 >= 0.0 && d3 <= 0.0)
+ {
+ valueT v = d1 / (d1 - d3);
+ return a + ab * v;
+ }
+
+ const coordT cp = pos - c;
+ const valueT d5 = dot_product(ab, cp);
+ const valueT d6 = dot_product(ac, cp);
+ if (d6 >= 0.0 && d5 <= d6)
+ return c;
+
+ const valueT vb = d5*d2 - d1*d6;
+ if (vb <= 0.0 && d2 >= 0.0 && d6 <= 0.0)
+ {
+ const valueT w = d2 / (d2 - d6);
+ return a + ac * w;
+ }
+
+ const valueT va = d3*d6 - d5*d4;
+ if (va <= 0.0 && (d4 - d3) >= 0.0 && (d5 - d6) >= 0.0)
+ {
+ const valueT w = (d4 - d3) / ((d4 - d3) + (d5 - d6));
+ return b + (c - b) * w;
+ }
+
+ const valueT denom = 1.0 / (va + vb + vc);
+ const valueT v = vb * denom;
+ const valueT w = vc * denom;
+ return a + ab * v + ac * w;
+}
+
+template<typename coordT>
+std::pair<typename element_type_of<coordT>::type, // distance
+ typename element_type_of<coordT>::type> // r of circle in triangle
+distance(const coordT& pos, const boost::array<coordT, 3>& vertices)
+{
+ return std::make_pair(length(closest_point(pos, vertices) - pos), 0.);
+}
+
+template<typename coordT>
+std::pair<bool, coordT>
+test_intersect_segment_triangle(const coordT& begin, const coordT& end,
+ const boost::array<coordT, 3>& vertices)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ // this implementation is from Real-Time Collision Detection by Christer Ericson,
+ // published by Morgan Kaufmann Publishers, (c) 2005 Elsevier Inc.
+ // pp.190-194
+
+ const coordT line = begin - end;
+ const coordT ab = vertices[1] - vertices[0];
+ const coordT ac = vertices[2] - vertices[0];
+ const coordT normal = cross_product(ab, ac);
+
+ const valueT d = dot_product(line, normal);
+ if(d < 0.0)
+ return std::make_pair(false, coordT(0.,0.,0.));
+
+ const coordT ap = begin - vertices[0];
+ const valueT t = dot_product(ap, normal);
+ if(t < 0.0 || d < t)
+ return std::make_pair(false, coordT(0.,0.,0.));
+
+ const coordT e = cross_product(line, ap);
+ valueT v = dot_product(ac, e);
+ if(v < 0. || d < v)
+ return std::make_pair(false, coordT(0.,0.,0.));
+ valueT w = -1.0 * dot_product(ab, e);
+ if(w < 0. || d < v + w)
+ return std::make_pair(false, coordT(0.,0.,0.));
+
+ const valueT ood = 1. / d;
+ v *= ood;
+ w *= ood;
+ const valueT u = 1. - v - w;
+ const coordT intersect = vertices[0] * u + vertices[1] * v + vertices[2] * w;
+
+ return std::make_pair(true, intersect);
+}
+
+
+}
+#endif /* GFRD_POLYGON_TRIANGLE */
diff --git a/ecell4/egfrd/VolumeClearer.hpp b/ecell4/egfrd/VolumeClearer.hpp
new file mode 100644
index 0000000..dca2ae8
--- /dev/null
+++ b/ecell4/egfrd/VolumeClearer.hpp
@@ -0,0 +1,19 @@
+#ifndef VOLUME_CLEARER_HPP
+#define VOLUME_CLEARER_HPP
+
+template<typename Tps_, typename Tpid_>
+class VolumeClearer
+{
+public:
+ typedef Tps_ particle_shape_type;
+ typedef Tpid_ particle_id_type;
+
+public:
+ virtual ~VolumeClearer() {}
+
+ virtual bool operator()(particle_shape_type const& shape, particle_id_type const& ignore) = 0;
+
+ virtual bool operator()(particle_shape_type const& shape, particle_id_type const& ignore0, particle_id_type const& ignore1) = 0;
+};
+
+#endif /* VOLUME_CLEARER_HPP */
diff --git a/ecell4/egfrd/World.hpp b/ecell4/egfrd/World.hpp
new file mode 100644
index 0000000..62de2b2
--- /dev/null
+++ b/ecell4/egfrd/World.hpp
@@ -0,0 +1,1083 @@
+#ifndef WORLD_HPP
+#define WORLD_HPP
+
+#include <sstream>
+
+#include <ecell4/core/exceptions.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Identifier.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/Context.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/extras.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+#include <ecell4/core/get_mapper_mf.hpp>
+
+#ifdef WITH_HDF5
+#include <ecell4/core/ParticleSpaceHDF5Writer.hpp>
+#endif
+
+#include <ecell4/core/Sphere.hpp>
+#include "./ParticleTraits.hpp" // This refers ecell4::Particle
+#include "structures.hpp"
+
+#include <ecell4/core/ParticleSpaceCellListImpl.hpp>
+#include "ParticleContainer.hpp"
+
+#include <map>
+#include <boost/lexical_cast.hpp>
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+#include <boost/array.hpp>
+#include <boost/utility/enable_if.hpp>
+#include <boost/type_traits/is_same.hpp>
+#include <boost/foreach.hpp>
+#include "generator.hpp"
+#include "filters.hpp"
+//#include "ParticleID.hpp"
+//#include "SpeciesTypeID.hpp"
+//#include "SpeciesInfo.hpp"
+#include "Defs.hpp"
+//#include "SerialIDGenerator.hpp"
+#include "Transaction.hpp"
+// #include "Structure.hpp"
+// #include "Surface.hpp"
+// #include "Region.hpp"
+#include "geometry.hpp"
+//#include "GSLRandomNumberGenerator.hpp"
+//#include "Point.hpp" // XXX: workaround. should be removed later.
+#include "Real3Type.hpp"
+#include "utils/pair.hpp"
+
+// #include "ParticleSimulationStructure.hpp"
+// #include "CuboidalRegion.hpp"
+// #include "PlanarSurface.hpp"
+// #include "CylindricalSurface.hpp"
+// #include "SphericalSurface.hpp"
+
+/*
+ * ParticleContainerBase
+ */
+#include "utils/range.hpp"
+#include "utils/unassignable_adapter.hpp"
+#include "MatrixSpace.hpp"
+#include "abstract_set.hpp"
+#include "generator.hpp"
+#include "exceptions.hpp"
+#include "ParticleContainer.hpp"
+#include "Transaction.hpp"
+
+#include <ecell4/core/AABBSurface.hpp>
+#include "Polygon.hpp"
+
+
+// For twofold_container
+inline
+bool is_initialized(std::string const &obj)
+{
+ return (0 < obj.size());
+}
+
+inline
+bool is_initialized(ecell4::Species const &obj)
+{
+ return (0 < obj.serial().size());
+}
+
+template<typename Tderived_, typename TD_>
+struct WorldTraitsBase
+{
+ typedef std::size_t size_type;
+ typedef ecell4::Real length_type;
+ typedef ecell4::Real D_type;
+ typedef ecell4::Real time_type;
+ typedef ecell4::ParticleID particle_id_type;
+ typedef ecell4::SerialIDGenerator<particle_id_type> particle_id_generator;
+ typedef ecell4::Species species_id_type; // std::string
+ // typedef ecell4::Species::serial_type species_id_type; // std::string
+ typedef ecell4::Particle particle_type;
+ typedef ecell4::Real3 position_type;
+ // typedef ecell4::GSLRandomNumberGenerator rng_type;
+ typedef ecell4::RandomNumberGenerator rng_type;
+ typedef ecell4::Model model_type;
+
+ struct MoleculeInfo
+ {
+ const ecell4::Real radius;
+ const ecell4::Real D;
+ const std::string structure_id;
+ };
+
+ typedef MoleculeInfo molecule_info_type;
+ // typedef MoleculeInfo species_info_type;
+ // typedef SpeciesInfo<species_id_type, D_type, length_type, structure_id_type>
+ // species_info_type;
+
+ // typedef Sphere particle_shape_type;
+ typedef ecell4::Sphere particle_shape_type;
+ typedef std::string structure_id_type;
+
+ typedef std::pair<particle_id_type, particle_type> particle_id_pair;
+ // typedef std::pair<const particle_id_type, particle_type> particle_id_pair;
+ typedef std::pair<particle_id_pair, length_type> particle_id_pair_and_distance;
+ // typedef unassignable_adapter<particle_id_pair_and_distance, get_default_impl::std::vector> particle_id_pair_and_distance_list;
+ typedef std::vector<particle_id_pair_and_distance> particle_id_pair_and_distance_list;
+ typedef abstract_limited_generator<particle_id_pair> particle_id_pair_generator;
+
+ typedef ecell4::Structure<Tderived_> structure_type;
+ typedef ecell4::Structure<Tderived_> particle_simulation_structure_type;
+ typedef ecell4::AABBRegion<Tderived_> cuboidal_region_type;
+
+ // typedef Structure<Tderived_> structure_type;
+ // typedef ParticleSimulationStructure<Tderived_>
+ // particle_simulation_structure_type;
+ // // typedef Surface<Tderived_> surface_type;
+ // // typedef Region<Tderived_> region_type;
+ // // typedef SphericalSurface<Tderived_> spherical_surface_type;
+ // // typedef CylindricalSurface<Tderived_> cylindrical_surface_type;
+ // // typedef PlanarSurface<Tderived_> planar_surface_type;
+ // typedef CuboidalRegion<Tderived_> cuboidal_region_type;
+
+ static const Real tolerance();
+ static const Real TOLERANCE;
+};
+
+template<typename Tderived_, typename TD_>
+const Real WorldTraitsBase<Tderived_, TD_>::tolerance()
+{
+ return 1e-7;
+}
+
+template<typename Tderived_, typename TD_>
+const Real WorldTraitsBase<Tderived_, TD_>::TOLERANCE = WorldTraitsBase<Tderived_, TD_>::tolerance();
+
+template<typename TD_>
+struct WorldTraits: public WorldTraitsBase<WorldTraits<TD_>, TD_>
+{
+public:
+ typedef WorldTraitsBase<WorldTraits<TD_>, TD_> base_type;
+ typedef typename base_type::length_type length_type;
+ typedef typename base_type::position_type position_type;
+
+ template<typename Tval_>
+ static Tval_ apply_boundary(Tval_ const& v, position_type const& edge_lengths)
+ {
+ return v;
+ }
+
+ template<typename Tval_>
+ static Tval_ periodic_transpose(Tval_ const& p0, Tval_ const& p1, Tval_ const& world_size)
+ {
+ return p0;
+ }
+
+ template<typename T1_, typename T2_>
+ static length_type distance(T1_ const& p0, T2_ const& p1, position_type const& edge_lengths)
+ {
+ return ::distance(p0, p1);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void each_neighbor(Toc_& oc, Tfun_& fun, Tsphere_ const& pos)
+ {
+ oc.each_neighbor(oc.index(pos), fun);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void each_neighbor(Toc_ const& oc, Tfun_& fun, Tsphere_ const& pos)
+ {
+ oc.each_neighbor(oc.index(pos), fun);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void take_neighbor(Toc_& oc, Tfun_& fun, const Tsphere_& cmp)
+ {
+ take_neighbor(oc, fun, cmp);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void take_neighbor(Toc_ const& oc, Tfun_& fun, const Tsphere_& cmp)
+ {
+ take_neighbor(oc, fun, cmp);
+ }
+};
+
+template<typename TD_>
+struct CyclicWorldTraits: public WorldTraitsBase<CyclicWorldTraits<TD_>, TD_>
+{
+public:
+ typedef WorldTraitsBase<CyclicWorldTraits<TD_>, TD_> base_type;
+ typedef typename base_type::length_type length_type;
+ typedef typename base_type::position_type position_type;
+
+ template<typename Tval_>
+ static Tval_ apply_boundary(Tval_ const& v, position_type const& edge_lengths)
+ {
+ return ::apply_boundary(v, edge_lengths);
+ }
+
+ static length_type periodic_transpose(length_type const& p0, length_type const& p1, length_type const& world_size)
+ {
+ return ::periodic_transpose(p0, p1, world_size);
+ }
+
+ static position_type periodic_transpose(position_type const& p0, position_type const& p1, position_type const& edge_lengths)
+ {
+ return ::periodic_transpose(p0, p1, edge_lengths);
+ }
+
+ template<typename T1_, typename T2_, typename T3_>
+ static length_type distance(T1_ const& p0, T2_ const& p1, T3_ const& edge_lengths)
+ {
+ return distance_cyclic(p0, p1, edge_lengths);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void each_neighbor(Toc_& oc, Tfun_& fun, Tsphere_ const& pos)
+ {
+ oc.each_neighbor_cyclic(oc.index(pos), fun);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void each_neighbor(Toc_ const& oc, Tfun_& fun, Tsphere_ const& pos)
+ {
+ oc.each_neighbor_cyclic(oc.index(pos), fun);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void take_neighbor(Toc_& oc, Tfun_& fun, const Tsphere_& cmp)
+ {
+ take_neighbor_cyclic(oc, fun, cmp);
+ }
+
+ template<typename Toc_, typename Tfun_, typename Tsphere_>
+ static void take_neighbor(Toc_ const& oc, Tfun_& fun, const Tsphere_& cmp)
+ {
+ take_neighbor_cyclic(oc, fun, cmp);
+ }
+};
+
+template<typename Ttraits_>
+class World
+ : public ParticleContainer<Ttraits_>
+{
+public:
+
+ typedef Ttraits_ traits_type;
+ typedef ParticleContainer<Ttraits_> base_type;
+
+ typedef ParticleContainer<traits_type> particle_container_type;
+ typedef typename traits_type::length_type length_type;
+ typedef typename traits_type::molecule_info_type molecule_info_type;
+ typedef typename traits_type::position_type position_type;
+ typedef typename traits_type::particle_type particle_type;
+ typedef typename traits_type::particle_id_type particle_id_type;
+ typedef typename traits_type::particle_id_generator particle_id_generator;
+ typedef typename traits_type::species_id_type species_id_type;
+ typedef typename traits_type::particle_shape_type particle_shape_type;
+ typedef typename traits_type::size_type size_type;
+ typedef typename traits_type::structure_id_type structure_id_type;
+ typedef typename traits_type::structure_type structure_type;
+ typedef typename traits_type::rng_type rng_type;
+ typedef typename traits_type::particle_id_pair particle_id_pair;
+ typedef typename traits_type::particle_id_pair_and_distance_list
+ particle_id_pair_and_distance_list;
+ typedef typename traits_type::model_type model_type;
+
+ /**
+ * ParticleContainerBase
+ */
+ typedef MatrixSpace<particle_type, particle_id_type, ecell4::utils::get_mapper_mf> particle_matrix_type;
+ typedef sized_iterator_range<typename particle_matrix_type::const_iterator> particle_id_pair_range;
+ typedef typename particle_matrix_type::matrix_sizes_type matrix_sizes_type;
+ typedef ecell4::ParticleSpaceCellListImpl particle_space_type;
+ typedef typename base_type::transaction_type transaction_type;
+ typedef typename base_type::time_type time_type;
+
+protected:
+
+ typedef std::map<species_id_type, molecule_info_type> molecule_info_map;
+ typedef std::map<structure_id_type, boost::shared_ptr<structure_type> > structure_map;
+ typedef std::set<particle_id_type> particle_id_set;
+ typedef std::map<species_id_type, particle_id_set> per_species_particle_id_set;
+ typedef select_second<typename molecule_info_map::value_type> species_second_selector_type;
+ typedef select_second<typename structure_map::value_type> surface_second_selector_type;
+
+public:
+
+ typedef boost::transform_iterator<species_second_selector_type,
+ typename molecule_info_map::const_iterator> molecule_info_iterator;
+ typedef boost::transform_iterator<surface_second_selector_type,
+ typename structure_map::const_iterator> surface_iterator;
+ typedef sized_iterator_range<molecule_info_iterator> molecule_info_range;
+ typedef sized_iterator_range<surface_iterator> structures_range;
+
+public:
+
+ World(
+ const position_type& edge_lengths = position_type(1, 1, 1),
+ const matrix_sizes_type& matrix_sizes = matrix_sizes_type(3, 3, 3))
+ : ps_(new particle_space_type(edge_lengths, matrix_sizes))
+ {
+ // rng_ = boost::shared_ptr<rng_type>(new rng_type());
+ rng_ = boost::shared_ptr<rng_type>(new ecell4::GSLRandomNumberGenerator());
+ (*rng_).seed();
+
+ add_world_structure();
+ }
+
+ World(
+ const position_type& edge_lengths, const matrix_sizes_type& matrix_sizes,
+ const boost::shared_ptr<rng_type>& rng)
+ :ps_(new particle_space_type(edge_lengths, matrix_sizes)), rng_(rng)
+ {
+ add_world_structure();
+ }
+
+ World(const std::string filename)
+ : ps_(new particle_space_type(position_type(1, 1, 1), matrix_sizes_type(3, 3, 3))), rng_()
+ {
+ rng_ = boost::shared_ptr<rng_type>(new ecell4::GSLRandomNumberGenerator());
+ this->load(filename);
+ }
+
+ virtual bool update_particle(const particle_id_type& pid, const particle_type& p)
+ {
+ if (molecule_info_map_.find(p.species()) == molecule_info_map_.end())
+ {
+ register_species(p);
+ }
+ return (*ps_).update_particle(pid, p);
+ }
+
+ molecule_info_range get_molecule_info_range() const
+ {
+ return molecule_info_range(
+ molecule_info_iterator(
+ molecule_info_map_.begin(), species_second_selector_type()),
+ molecule_info_iterator(
+ molecule_info_map_.end(), species_second_selector_type()),
+ molecule_info_map_.size());
+ }
+
+ bool add_structure(boost::shared_ptr<structure_type> surface)
+ {
+ return structure_map_.insert(std::make_pair(surface->id(), surface)).second;
+ }
+
+ virtual boost::shared_ptr<structure_type> get_structure(
+ structure_id_type const& id) const
+ {
+ typename structure_map::const_iterator i(structure_map_.find(id));
+ if (structure_map_.end() == i)
+ {
+ throw not_found(std::string("Unknown surface (id=")
+ + boost::lexical_cast<std::string>(id) + ")");
+ }
+ return (*i).second;
+ }
+
+ structures_range get_structures() const
+ {
+ return structures_range(
+ surface_iterator(structure_map_.begin(), surface_second_selector_type()),
+ surface_iterator(structure_map_.end(), surface_second_selector_type()),
+ structure_map_.size());
+ }
+
+ // particle_id_set get_particle_ids(species_id_type const& sid) const
+ // {
+ // typename per_species_particle_id_set::const_iterator i(
+ // particle_pool_.find(sid));
+ // if (i == particle_pool_.end())
+ // {
+ // throw not_found(std::string("Unknown species (id=")
+ // + boost::lexical_cast<std::string>(sid) + ")");
+ // }
+ // return (*i).second;
+ // }
+
+ /** ecell4::Space
+ */
+
+ inline boost::shared_ptr<rng_type>& rng()
+ {
+ return rng_;
+ }
+
+ virtual void save(const std::string& filename) const
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fout(new H5::H5File(filename.c_str(), H5F_ACC_TRUNC));
+ rng_->save(fout.get());
+ pidgen_.save(fout.get());
+ boost::scoped_ptr<H5::Group>
+ group(new H5::Group(fout->createGroup("ParticleSpace")));
+ // ps_->save(group.get());
+ ecell4::save_particle_space(*this, group.get());
+
+ /** matrix_sizes
+ */
+ const matrix_sizes_type sizes = matrix_sizes();
+ const hsize_t dims[] = {3};
+ const H5::ArrayType sizes_type(H5::PredType::NATIVE_INT, 1, dims);
+ H5::Attribute attr_sizes(
+ group->createAttribute(
+ "matrix_sizes", sizes_type, H5::DataSpace(H5S_SCALAR)));
+ int data[] = {sizes[0], sizes[1], sizes[2]};
+ attr_sizes.write(sizes_type, data);
+
+ ecell4::extras::save_version_information(fout.get(), std::string("ecell4-egfrd-") + std::string(ECELL4_VERSION));
+#else
+ throw ecell4::NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ virtual void load(const std::string& filename)
+ {
+#ifdef WITH_HDF5
+ //XXX: structures will be lost.
+ //XXX: the order of particles in MatrixSpace will be lost.
+ //XXX: initialize Simulator
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+
+ const std::string required = "ecell4-egfrd-4.1.0";
+ try
+ {
+ const std::string version = ecell4::extras::load_version_information(*fin);
+ if (!ecell4::extras::check_version_information(version, required))
+ {
+ std::stringstream ss;
+ ss << "The version of the given file [" << version
+ << "] is too old. [" << required << "] or later is required.";
+ throw ecell4::NotSupported(ss.str());
+ }
+ }
+ catch(H5::GroupIException not_found_error)
+ {
+ throw ecell4::NotFound("No version information was found.");
+ }
+
+ const H5::Group group(fin->openGroup("ParticleSpace"));
+
+ /** matrix_sizes
+ */
+ int data[3];
+ const hsize_t dims[] = {3};
+ const H5::ArrayType sizes_type(H5::PredType::NATIVE_INT, 1, dims);
+ group.openAttribute("matrix_sizes").read(sizes_type, data);
+ matrix_sizes_type sizes(data[0], data[1], data[2]);
+ //XXX: reset is called twice. see ecell4::load_particle_space
+ this->reset(edge_lengths(), sizes);
+
+ // ps_->load(group);
+ ecell4::load_particle_space(group, this);
+ pidgen_.load(*fin);
+ rng_->load(*fin);
+#else
+ throw ecell4::NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ virtual const length_type volume() const
+ {
+ const position_type& L(edge_lengths());
+ return L[0] * L[1] * L[2];
+ }
+
+ virtual void reset(const position_type& lengths, const matrix_sizes_type& sizes)
+ {
+ boost::scoped_ptr<particle_space_type>
+ newps(new particle_space_type(lengths, sizes));
+ ps_.swap(newps);
+
+ ; // newps will be released here
+ }
+
+ void set_value(const ecell4::Species& sp, const ecell4::Real value)
+ {
+ const ecell4::Integer num1 = static_cast<ecell4::Integer>(value);
+ const ecell4::Integer num2 = num_molecules_exact(sp);
+ if (num1 > num2)
+ {
+ add_molecules(sp, num1 - num2);
+ }
+ else if (num1 < num2)
+ {
+ remove_molecules(sp, num2 - num1);
+ }
+ }
+
+ virtual ecell4::Real get_value(const ecell4::Species& sp) const
+ {
+ return static_cast<ecell4::Real>(num_molecules(sp));
+ }
+
+ virtual ecell4::Real get_value_exact(const ecell4::Species& sp) const
+ {
+ return static_cast<ecell4::Real>(num_molecules_exact(sp));
+ }
+
+ void bind_to(boost::shared_ptr<model_type> model)
+ {
+ if (boost::shared_ptr<model_type> bound_model = lock_model())
+ {
+ if (bound_model.get() != model.get())
+ {
+ std::cerr << "Warning: Model already bound to BDWorld"
+ << std::endl;
+ }
+ }
+
+ model_ = model;
+ }
+
+ boost::shared_ptr<model_type> lock_model() const
+ {
+ return model_.lock();
+ }
+
+ /**
+ * This is a function in the traits of ecell4::ParticleSpace.
+ * Be carefull about the difference from
+ * "particle_id_pair new_particle(species_id_type const&, position_type const&)".
+ */
+ std::pair<std::pair<particle_id_type, particle_type>, bool>
+ new_particle(const ecell4::Species& sp, const position_type& pos)
+ {
+ const species_id_type sid(sp.serial());
+ typename molecule_info_map::const_iterator i(molecule_info_map_.find(sid));
+ molecule_info_type const minfo(
+ i != molecule_info_map_.end() ? (*i).second : get_molecule_info(sp));
+ return new_particle(particle_type(sid, pos, minfo.radius, minfo.D));
+ }
+
+ std::pair<std::pair<particle_id_type, particle_type>, bool>
+ new_particle(const particle_type& p)
+ {
+ const particle_id_pair_and_distance_list overlapped(
+ check_overlap(
+ particle_shape_type(p.position(), p.radius())));
+ if (overlapped.size() > 0)
+ {
+ return std::make_pair(std::make_pair(pidgen_(), p), false);
+ // return std::make_pair(std::make_pair(particle_id_type(), p), false);
+ }
+ else
+ {
+ const particle_id_type pid = pidgen_();
+ return std::make_pair(std::make_pair(pid, p), update_particle(pid, p));
+ }
+ }
+
+ void add_molecules(const ecell4::Species& sp, const ecell4::Integer& num)
+ {
+ ecell4::extras::throw_in_particles(*this, sp, num, rng());
+ }
+
+ void add_molecules(
+ const ecell4::Species& sp, const ecell4::Integer& num,
+ const boost::shared_ptr<ecell4::Shape> shape)
+ {
+ ecell4::extras::throw_in_particles(*this, sp, num, shape, rng());
+ }
+
+ void remove_molecules(const ecell4::Species& sp, const ecell4::Integer& num)
+ {
+ if (num < 0)
+ {
+ throw std::invalid_argument(
+ "The number of molecules must be positive.");
+ }
+
+ std::vector<std::pair<ecell4::ParticleID, ecell4::Particle> >
+ particles(list_particles(sp));
+ const Integer num_particles(particles.size());
+ if (num_particles < num)
+ {
+ throw std::invalid_argument(
+ "The number of molecules cannot be negative.");
+ }
+
+ shuffle((*rng_), particles);
+ for (std::vector<std::pair<ecell4::ParticleID, ecell4::Particle> >::const_iterator
+ i(particles.begin()); i != particles.begin() + num; ++i)
+ {
+ remove_particle((*i).first);
+ }
+ }
+
+ /**
+ * draw attributes of species and return it as a molecule info.
+ * @param sp a species
+ * @return info a molecule info
+ */
+ molecule_info_type get_molecule_info(species_id_type const& sp) const
+ {
+ ecell4::Real radius(0.0), D(0.0);
+ std::string structure_id("world");
+
+ if (sp.has_attribute("radius") && sp.has_attribute("D"))
+ {
+ radius = std::atof(sp.get_attribute("radius").c_str());
+ D = std::atof(sp.get_attribute("D").c_str());
+ if (sp.has_attribute("structure_id"))
+ {
+ structure_id = sp.get_attribute("structure_id");
+ }
+ }
+ else if (boost::shared_ptr<model_type> bound_model = lock_model())
+ {
+ ecell4::Species attributed(bound_model->apply_species_attributes(sp));
+
+ if (attributed.has_attribute("radius")
+ && attributed.has_attribute("D"))
+ {
+ radius = std::atof(
+ attributed.get_attribute("radius").c_str());
+ D = std::atof(attributed.get_attribute("D").c_str());
+ }
+
+ if (sp.has_attribute("structure_id"))
+ {
+ structure_id = attributed.get_attribute("structure_id");
+ }
+ }
+
+ molecule_info_type info = {radius, D, structure_id};
+ return info;
+ }
+
+protected:
+
+ const molecule_info_type& register_species(const particle_type& p)
+ {
+ const molecule_info_type defaults = {p.radius(), p.D(), "world"};
+ const species_id_type sp(p.species());
+ molecule_info_type info = defaults;
+ // molecule_info_type info(get_molecule_info(sp, defaults));
+ molecule_info_map_.insert(std::make_pair(sp, info));
+ return (*molecule_info_map_.find(sp)).second;
+ }
+
+ void add_world_structure()
+ {
+ typedef typename traits_type::cuboidal_region_type cuboidal_region_type;
+ typedef typename cuboidal_region_type::shape_type
+ cuboidal_region_shape_type;
+
+ this->add_structure(
+ boost::shared_ptr<structure_type>(
+ new cuboidal_region_type(
+ "world", cuboidal_region_shape_type(
+ position_type(0, 0, 0), edge_lengths()))));
+ // const position_type& center(edge_lengths() * 0.5);
+ // this->add_structure(
+ // boost::shared_ptr<structure_type>(
+ // new cuboidal_region_type(
+ // "world", cuboidal_region_shape_type(center, center))));
+ }
+
+public:
+
+ /**
+ * redirects
+ */
+
+ virtual ecell4::Integer num_particles() const
+ {
+ return (*ps_).num_particles();
+ }
+
+ virtual ecell4::Integer num_particles_exact(const ecell4::Species& sp) const
+ {
+ return (*ps_).num_particles_exact(sp);
+ }
+
+ virtual ecell4::Integer num_particles(const ecell4::Species& sp) const
+ {
+ return (*ps_).num_particles(sp);
+ }
+
+ virtual ecell4::Integer num_molecules(const ecell4::Species& sp) const
+ {
+ return (*ps_).num_molecules(sp);
+ }
+
+ virtual ecell4::Integer num_molecules_exact(const ecell4::Species& sp) const
+ {
+ return (*ps_).num_molecules_exact(sp);
+ }
+
+ virtual ecell4::Integer num_species() const
+ {
+ return (*ps_).num_species();
+ }
+
+ virtual bool has_species(const ecell4::Species& sp) const
+ {
+ return (*ps_).has_species(sp);
+ }
+
+ virtual std::vector<std::pair<particle_id_type, particle_type> > list_particles() const
+ {
+ return (*ps_).list_particles();
+ }
+
+ virtual std::vector<std::pair<particle_id_type, particle_type> >
+ list_particles(const ecell4::Species& sp) const
+ {
+ return (*ps_).list_particles(sp);
+ }
+
+ virtual std::vector<std::pair<particle_id_type, particle_type> >
+ list_particles_exact(const ecell4::Species& sp) const
+ {
+ return (*ps_).list_particles_exact(sp);
+ }
+
+ std::vector<ecell4::Species> list_species() const
+ {
+ return (*ps_).list_species();
+ }
+
+ virtual const position_type& edge_lengths() const
+ {
+ return (*ps_).edge_lengths();
+ }
+
+ virtual void reset(const position_type& lengths)
+ {
+ (*ps_).reset(lengths);
+ }
+
+ position_type cell_sizes() const
+ {
+ return (*ps_).cell_sizes();
+ }
+
+ matrix_sizes_type matrix_sizes() const
+ {
+ return (*ps_).matrix_sizes();
+ }
+
+ virtual bool has_particle(particle_id_type const& id) const
+ {
+ return (*ps_).has_particle(id);
+ }
+
+ virtual particle_id_pair get_particle(particle_id_type const& id) const
+ {
+ return (*ps_).get_particle(id);
+ }
+
+ virtual length_type distance(
+ position_type const& lhs, position_type const& rhs) const
+ {
+ return (*ps_).distance(lhs, rhs);
+ }
+
+ virtual position_type apply_boundary(position_type const& v) const
+ {
+ return (*ps_).apply_boundary(v);
+ }
+
+ virtual const time_type t() const
+ {
+ return (*ps_).t();
+ }
+
+ virtual void set_t(const time_type& t)
+ {
+ (*ps_).set_t(t);
+ }
+
+ virtual void remove_particle(particle_id_type const& id)
+ {
+ (*ps_).remove_particle(id);
+ }
+
+ virtual position_type periodic_transpose(
+ position_type const& p0, position_type const& p1) const
+ {
+ return (*ps_).periodic_transpose(p0, p1);
+ }
+
+ std::vector<std::pair<std::pair<particle_id_type, particle_type>, length_type> >
+ list_particles_within_radius(
+ const position_type& pos, const length_type& radius) const
+ {
+ return (*ps_).list_particles_within_radius(pos, radius);
+ }
+
+ std::vector<std::pair<std::pair<particle_id_type, particle_type>, length_type> >
+ list_particles_within_radius(
+ const position_type& pos, const length_type& radius,
+ const particle_id_type& ignore) const
+ {
+ return (*ps_).list_particles_within_radius(pos, radius, ignore);
+ }
+
+ std::vector<std::pair<std::pair<particle_id_type, particle_type>, length_type> >
+ list_particles_within_radius(
+ const position_type& pos, const length_type& radius,
+ const particle_id_type& ignore1, const particle_id_type& ignore2) const
+ {
+ return (*ps_).list_particles_within_radius(pos, radius, ignore1, ignore2);
+ }
+
+ /**
+ * wrappers
+ */
+
+ template<typename T1_>
+ T1_ calculate_pair_CoM(
+ T1_ const& p1, T1_ const& p2,
+ typename element_type_of<T1_>::type const& D1,
+ typename element_type_of<T1_>::type const& D2)
+ {
+ typedef typename element_type_of<T1_>::type element_type;
+
+ const T1_ p2_trans(periodic_transpose(p2, p1));
+ const element_type D12(add(D1, D2));
+ const element_type s(divide(D1, D12)), t(divide(D2, D12));
+ const T1_ com(add(multiply(p1, t), multiply(p2_trans, s)));
+ return apply_boundary(com);
+ }
+
+ particle_id_pair get_particle(particle_id_type const& id, bool& found) const
+ {
+ found = (*ps_).has_particle(id);
+ if (!found)
+ {
+ return particle_id_pair();
+ }
+ return get_particle(id);
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s) const
+ {
+ return (*ps_).list_particles_within_radius(s.position(), s.radius());
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore) const
+ {
+ return (*ps_).list_particles_within_radius(s.position(), s.radius(), ignore);
+ }
+
+ virtual particle_id_pair_and_distance_list check_overlap(particle_shape_type const& s, particle_id_type const& ignore1, particle_id_type const& ignore2) const
+ {
+ return (*ps_).list_particles_within_radius(s.position(), s.radius(), ignore1, ignore2);
+ }
+
+ // template<typename Tsph_, typename Tset_>
+ // particle_id_pair_and_distance_list* check_overlap(Tsph_ const& s, Tset_ const& ignore,
+ // typename boost::disable_if<boost::is_same<Tsph_, particle_id_pair> >::type* = 0) const
+ // {
+ // typename utils::template overlap_checker<Tset_> oc(ignore);
+ // traits_type::take_neighbor(*pmat_, oc, s);
+ // return oc.result();
+ // }
+
+ // template<typename Tsph_>
+ // particle_id_pair_and_distance_list* check_overlap(Tsph_ const& s,
+ // typename boost::disable_if<boost::is_same<Tsph_, particle_id_pair> >::type* = 0) const
+ // {
+ // typename utils::template overlap_checker<boost::array<particle_id_type, 0> > oc;
+ // traits_type::take_neighbor(*pmat_, oc, s);
+ // return oc.result();
+ // }
+
+ particle_id_pair_range get_particles_range() const
+ {
+ const particle_space_type::particle_container_type& particles((*ps_).particles());
+ return particle_id_pair_range(particles.begin(), particles.end(), particles.size());
+ }
+
+ /**
+ *
+ */
+
+ virtual transaction_type* create_transaction();
+
+ template<typename T_>
+ length_type distance(T_ const& lhs, position_type const& rhs) const
+ {
+ // return (*ps_).distance(lhs, rhs);
+ return traits_type::distance(lhs, rhs, edge_lengths());
+ }
+
+ void clear()
+ {
+ // particle_id_generator pidgen_;
+ // boost::shared_ptr<rng_type> rng_;
+ // boost::weak_ptr<model_type> model_;
+ ; // do nothing
+
+ // molecule_info_map molecule_info_map_;
+ // structure_map structure_map_;
+ // per_species_particle_id_set particle_pool_;
+ molecule_info_map_.clear();
+ structure_map_.clear();
+
+ (*ps_).reset((*ps_).edge_lengths());
+ }
+
+ // for polygon
+ virtual void add_surface(const boost::array<position_type, 3>& vertices)
+ {
+ polygon_.emplace(vertices);
+ }
+
+// virtual position_type
+// apply_reflection(const position_type& pos, const position_type& disp)
+// {
+// return polygon_.apply_reflection(pos, disp,
+// (polygon_.get_faces_within_radius(pos, length(disp))).first,
+// this->edge_lengths());
+// }
+
+ virtual position_type
+ apply_structure(const position_type& pos, const position_type& disp)
+ {
+ return this->apply_structure_rec(pos, disp, Polygon<position_type>::make_nonsence_id());
+ }
+
+protected:
+
+ // for polygon
+ position_type
+ apply_structure_rec(const position_type& pos, const position_type& disp,
+ const typename Polygon<position_type>::face_id_type ignore)
+ {
+ typedef typename Polygon<position_type>::face_id_type face_id_t;
+
+ const ecell4::AABBSurface unitcell(
+ position_type(0., 0., 0.), this->edge_lengths());
+ const std::pair<bool, length_type> test_unitcell =
+ unitcell.intersect_ray(pos, disp);
+ const length_type dist_to_unit_cell =
+ length(disp) * test_unitcell.second;
+
+ const std::pair<bool, std::pair<length_type, face_id_t> > test_polygon =
+ this->polygon_.intersect_ray(pos, disp, ignore);
+
+ if(!test_unitcell.first && !test_polygon.first)
+ return pos + disp;
+
+ if(test_polygon.first && test_polygon.second.first < dist_to_unit_cell)
+ {
+ const std::pair<std::pair<position_type, position_type>, face_id_t>
+ reflected = this->polygon_.apply_reflection(
+ pos, disp, test_polygon.second.second);
+ return this->apply_structure_rec(reflected.first.first,
+ reflected.first.second - reflected.first.first, reflected.second);
+ }
+ else if(test_unitcell.first)
+ {
+ if(test_unitcell.second <= 0.0 || 1.0 < test_unitcell.second)
+ {
+ std::cerr << "aabb.is_inside(begin) = " << unitcell._is_inside(pos) << std::endl;
+ std::cerr << "begin = " << pos << std::endl;
+ std::cerr << "edge_length = " << this->edge_lengths() << std::endl;
+ std::cerr << "test_unitcell.first = " << test_unitcell.first << std::endl;
+ std::cerr << "test_unitcell.second = " << test_unitcell.second << std::endl;
+ std::cerr << "test_polygon.first = " << test_polygon.first << std::endl;
+ std::cerr << "test_polygon.second.first = " << test_polygon.second.first << std::endl;
+ std::cerr << "test_polygon.second.second = " << test_polygon.second.second << std::endl;
+ assert(0);
+ }
+ const std::pair<position_type, position_type> next_segment =
+ apply_periodic_only_once(pos, disp, test_unitcell.second, unitcell);
+ return this->apply_structure_rec(
+ next_segment.first, next_segment.second - next_segment.first,
+ Polygon<position_type>::make_nonsence_id());
+ }
+ else
+ throw std::logic_error("never reach here");
+ }
+
+ std::pair<position_type, position_type>
+ apply_periodic_only_once(const position_type& pos, const position_type& disp,
+ const length_type tmin, const ecell4::AABBSurface& aabb)
+ {
+ //XXX: this function assumes the conditions described below is satisfied.
+ // - aabb.lower = (0, 0, 0)
+ // - periodic boundary is applied
+ assert(0. < tmin && tmin <= 1.0);
+ position_type next_begin = pos + disp * tmin;
+ position_type next_end = pos + disp;
+ position_type pullback;
+ if(std::abs(next_begin[0] - aabb.upper()[0]) < 1e-12)
+ {
+ next_begin[0] = aabb.lower()[0];
+ next_end[0] -= (aabb.upper()[0] - aabb.lower()[0]);
+ }
+ else if(std::abs(next_begin[0] - aabb.lower()[0]) < 1e-12)
+ {
+ next_begin[0] = aabb.upper()[0];
+ next_end[0] += (aabb.upper()[0] - aabb.lower()[0]);
+ }
+ else if(std::abs(next_begin[1] - aabb.upper()[1]) < 1e-12)
+ {
+ next_begin[1] = aabb.lower()[1];
+ next_end[1] -= (aabb.upper()[1] - aabb.lower()[1]);
+ }
+ else if(std::abs(next_begin[1] - aabb.lower()[1]) < 1e-12)
+ {
+ next_begin[1] = aabb.upper()[1];
+ next_end[1] += (aabb.upper()[1] - aabb.lower()[1]);
+ }
+ else if(std::abs(next_begin[2] - aabb.upper()[2]) < 1e-12)
+ {
+ next_begin[2] = aabb.lower()[2];
+ next_end[2] -= (aabb.upper()[2] - aabb.lower()[2]);
+ }
+ else if(std::abs(next_begin[2] - aabb.lower()[2]) < 1e-12)
+ {
+ next_begin[2] = aabb.upper()[2];
+ next_end[2] += (aabb.upper()[2] - aabb.lower()[2]);
+ }
+ else
+ {
+ throw std::logic_error("never reach here");
+ }
+ assert(aabb._is_inside(next_begin));
+
+ return std::make_pair(next_begin, next_end);
+ }
+
+private:
+
+ particle_id_generator pidgen_;
+ molecule_info_map molecule_info_map_;
+ structure_map structure_map_;
+
+ /** ecell4::Space
+ */
+ boost::shared_ptr<rng_type> rng_;
+ boost::weak_ptr<model_type> model_;
+
+protected:
+
+ boost::scoped_ptr<particle_space_type> ps_;
+
+ Polygon<position_type> polygon_;
+};
+
+template<typename Ttraits_>
+inline typename World<Ttraits_>::transaction_type*
+World<Ttraits_>::create_transaction()
+{
+ return new TransactionImpl<World>(*this);
+}
+
+#endif /* WORLD_HPP */
diff --git a/ecell4/egfrd/abstract_set.hpp b/ecell4/egfrd/abstract_set.hpp
new file mode 100644
index 0000000..d82da7c
--- /dev/null
+++ b/ecell4/egfrd/abstract_set.hpp
@@ -0,0 +1,91 @@
+#ifndef ABSTRACT_SET_HPP
+#define ABSTRACT_SET_HPP
+
+#include <set>
+#include <map>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/value_type.hpp>
+#include <algorithm>
+
+template<typename T_>
+struct collection_value: public boost::range_value<T_>
+{
+};
+
+template<typename T_>
+struct inserter: public std::unary_function<typename collection_value<T_>::type, bool>
+{
+ typedef T_ set_type;
+ typedef typename collection_value<set_type>::type argument_type;
+
+ inserter(set_type& set): set_(set) {}
+
+ bool operator()(argument_type const& v)
+ {
+ set_.push_back(v);
+ return true;
+ }
+
+private:
+ set_type& set_;
+};
+
+template<typename Tval_, typename Tcompare_, typename Talloc_>
+struct inserter<std::set<Tval_, Tcompare_, Talloc_> >: public std::unary_function<typename collection_value<std::set<Tval_, Tcompare_, Talloc_> >::type, bool>
+{
+ typedef std::set<Tval_, Tcompare_, Talloc_> set_type;
+ typedef typename collection_value<set_type>::type argument_type;
+
+ inserter(set_type& set): set_(set) {}
+
+ bool operator()(argument_type const& v)
+ {
+ return set_.insert(v).second;
+ }
+
+private:
+ set_type& set_;
+};
+
+template<typename Tkey_, typename Tval_, typename Tcompare_, typename Talloc_>
+struct inserter<std::map<Tkey_, Tval_, Tcompare_, Talloc_> >: public std::unary_function<typename collection_value<std::map<Tkey_, Tval_, Tcompare_, Talloc_> >::type, bool>
+{
+ typedef std::map<Tkey_, Tval_, Tcompare_, Talloc_> set_type;
+ typedef typename collection_value<set_type>::type argument_type;
+
+ inserter(set_type& set): set_(set) {}
+
+ bool operator()(argument_type const& v)
+ {
+ return set_.insert(v).second;
+ }
+
+private:
+ set_type& set_;
+};
+
+template<typename T_>
+inline bool collection_contains(T_ const& s, typename collection_value<T_>::type const& v)
+{
+ typename boost::range_const_iterator<T_>::type e(boost::end(s));
+ return e != std::find(boost::begin(s), e, v);
+}
+
+template<typename T_>
+inline bool insert(T_& s, typename collection_value<T_>::type const& v)
+{
+ return inserter<T_>(s)(v);
+}
+
+template<typename T1, typename T2, typename Tr>
+inline void difference(T1 const& r1, T2 const& r2, Tr const& result)
+{
+ std::set_difference(
+ boost::begin(r1), boost::end(r1),
+ boost::begin(r2), boost::end(r2),
+ result);
+}
+
+#endif /* ABSTRACT_SET_HPP */
diff --git a/ecell4/egfrd/compat.h b/ecell4/egfrd/compat.h
new file mode 100644
index 0000000..79d0607
--- /dev/null
+++ b/ecell4/egfrd/compat.h
@@ -0,0 +1,47 @@
+#if !defined( COMPAT_HPP )
+#define COMPAT_HPP
+
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#if defined( __cplusplus )
+#include <cmath>
+#include <limits>
+#else
+#include <math.h>
+#include <limits.h>
+#endif
+
+#if !HAVE_DECL_INFINITY
+#if defined( __cplusplus )
+# define INFINITY ( std::numeric_limits< double >::infinity() )
+#else
+# if HAVE_DECL_HUGE_VAL
+# define INFINITY ( HUGE_VAL )
+# else
+# error could not define the constant 'INFINITY'
+# endif
+#endif
+#endif /* HAVE_DECL_INFINITY */
+
+#if !defined( HAVE_SINCOS )
+inline void sincos( double x, double* s, double* c )
+{
+ *s = sin( x );
+ *c = cos( x );
+}
+#endif /* !HAVE_SINCOS */
+
+#if !defined( HAVE_ISFINITE )
+inline int isfinite( double x )
+{
+ return x == x && x != INFINITY && -x != INFINITY;
+}
+#else
+#ifdef __cplusplus
+using std::isfinite;
+#endif
+#endif
+
+#endif // __COMPAT_HPP
diff --git a/ecell4/egfrd/config.h.in b/ecell4/egfrd/config.h.in
new file mode 100644
index 0000000..eddacd8
--- /dev/null
+++ b/ecell4/egfrd/config.h.in
@@ -0,0 +1,21 @@
+/* WARNING! All changes made to this file will be lost! */
+#include <ecell4/core/config.h>
+
+#ifndef __ECELL4_EPDP_CONFIG_H
+#define __ECELL4_EPDP_CONFIG_H
+
+#ifdef WIN32_MSC
+/* The following is the default behavior on Windows environment. */
+#define HAVE_DECL_INFINITY 0
+// #define HAVE_ISFINITE
+// #define HAVE_SINCOS
+#define NO_BESSEL_TABLE 1
+#else
+#cmakedefine HAVE_DECL_INFINITY 1
+#cmakedefine HAVE_ISFINITE 1
+#cmakedefine HAVE_SINCOS 1
+// #define NO_BESSEL_TABLE 1
+#cmakedefine NO_BESSEL_TABLE 1
+#endif
+
+#endif /* __ECELL4_EPDP_CONFIG_H */
diff --git a/ecell4/egfrd/egfrd.hpp b/ecell4/egfrd/egfrd.hpp
new file mode 100644
index 0000000..2211e56
--- /dev/null
+++ b/ecell4/egfrd/egfrd.hpp
@@ -0,0 +1,289 @@
+#ifndef __ECELL4_EGFRD_EGFRD_HPP
+#define __ECELL4_EGFRD_EGFRD_HPP
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/SimulatorFactory.hpp>
+#include "World.hpp"
+#include "EGFRDSimulator.hpp"
+#include "BDSimulator.hpp"
+
+namespace ecell4
+{
+
+namespace egfrd
+{
+
+typedef ::World< ::CyclicWorldTraits<Real> > EGFRDWorld;
+typedef EGFRDWorld::molecule_info_type MoleculeInfo;
+typedef ::EGFRDSimulator< ::EGFRDSimulatorTraitsBase<EGFRDWorld> > EGFRDSimulator;
+typedef ::BDSimulator< ::BDSimulatorTraitsBase<EGFRDWorld> > BDSimulator;
+
+typedef EGFRDSimulator::reaction_info_type ReactionInfo;
+// typedef BDSimulator::reaction_info_type ReactionInfo;
+
+class EGFRDFactory
+ : public SimulatorFactory<EGFRDWorld, EGFRDSimulator>
+{
+public:
+
+ typedef SimulatorFactory<EGFRDWorld, EGFRDSimulator> base_type;
+
+protected:
+
+ typedef EGFRDWorld::matrix_sizes_type matrix_sizes_type;
+
+public:
+
+ EGFRDFactory(
+ const matrix_sizes_type& matrix_sizes = default_matrix_sizes(),
+ Real bd_dt_factor = default_bd_dt_factor(),
+ Integer dissociation_retry_moves = default_dissociation_retry_moves(),
+ Real user_max_shell_size = default_user_max_shell_size())
+ : base_type(), rng_(),
+ matrix_sizes_(matrix_sizes), bd_dt_factor_(bd_dt_factor),
+ dissociation_retry_moves_(dissociation_retry_moves),
+ user_max_shell_size_(user_max_shell_size)
+ {
+ ; // do nothing
+ }
+
+ static inline const matrix_sizes_type default_matrix_sizes()
+ {
+ return Integer3(0, 0, 0);
+ }
+
+ static inline const Real default_bd_dt_factor()
+ {
+ return 0.0;
+ }
+
+ static inline const Integer default_dissociation_retry_moves()
+ {
+ return -1;
+ }
+
+ static inline const Real default_user_max_shell_size()
+ {
+ return 0.0;
+ }
+
+ virtual ~EGFRDFactory()
+ {
+ ; // do nothing
+ }
+
+ EGFRDFactory& rng(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ rng_ = rng;
+ return (*this);
+ }
+
+ inline EGFRDFactory* rng_ptr(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return &(this->rng(rng)); //XXX: == this
+ }
+
+ virtual EGFRDWorld* create_world(const std::string filename) const
+ {
+ return new EGFRDWorld(filename);
+ }
+
+ virtual EGFRDWorld* create_world(
+ const Real3& edge_lengths = Real3(1, 1, 1)) const
+ {
+ if (rng_)
+ {
+ return new EGFRDWorld(edge_lengths, matrix_sizes_, rng_);
+ }
+ // else if (matrix_sizes_[0] >= 3 && matrix_sizes_[1] >= 3
+ // && matrix_sizes_[2] >= 3)
+ else if (matrix_sizes_ != default_matrix_sizes())
+ {
+ return new EGFRDWorld(edge_lengths, matrix_sizes_);
+ }
+ else
+ {
+ return new EGFRDWorld(edge_lengths);
+ }
+ }
+
+ virtual EGFRDWorld* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ return extras::generate_world_from_model(*this, m);
+ }
+
+ virtual EGFRDSimulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ if (user_max_shell_size_ != default_user_max_shell_size())
+ {
+ return new EGFRDSimulator(
+ world, model, bd_dt_factor_, dissociation_retry_moves_, user_max_shell_size_);
+ }
+ else if (dissociation_retry_moves_ != default_dissociation_retry_moves())
+ {
+ return new EGFRDSimulator(
+ world, model, bd_dt_factor_, dissociation_retry_moves_);
+ }
+ else if (bd_dt_factor_ != default_bd_dt_factor())
+ {
+ return new EGFRDSimulator(world, model, bd_dt_factor_);
+ }
+ else
+ {
+ return new EGFRDSimulator(world, model);
+ }
+ }
+
+ virtual EGFRDSimulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const
+ {
+ if (boost::shared_ptr<Model> bound_model = world->lock_model())
+ {
+ return create_simulator(bound_model, world);
+ }
+ else
+ {
+ throw std::invalid_argument("A world must be bound to a model.");
+ }
+ }
+
+protected:
+
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+ matrix_sizes_type matrix_sizes_;
+ Real bd_dt_factor_;
+ Integer dissociation_retry_moves_;
+ Real user_max_shell_size_;
+};
+
+class BDFactory
+ : public SimulatorFactory<EGFRDWorld, BDSimulator>
+{
+public:
+
+ typedef SimulatorFactory<EGFRDWorld, BDSimulator> base_type;
+
+protected:
+
+ typedef EGFRDWorld::matrix_sizes_type matrix_sizes_type;
+
+public:
+
+ BDFactory(
+ const matrix_sizes_type& matrix_sizes = default_matrix_sizes(),
+ Real bd_dt_factor = default_bd_dt_factor(),
+ Integer dissociation_retry_moves = default_dissociation_retry_moves())
+ : base_type(), rng_(),
+ matrix_sizes_(matrix_sizes), bd_dt_factor_(bd_dt_factor),
+ dissociation_retry_moves_(dissociation_retry_moves)
+ {
+ ; // do nothing
+ }
+
+ static inline const matrix_sizes_type default_matrix_sizes()
+ {
+ return Integer3(0, 0, 0);
+ }
+
+ static inline const Real default_bd_dt_factor()
+ {
+ return 0.0;
+ }
+
+ static inline const Integer default_dissociation_retry_moves()
+ {
+ return -1;
+ }
+
+ virtual ~BDFactory()
+ {
+ ; // do nothing
+ }
+
+ BDFactory& rng(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ rng_ = rng;
+ return (*this);
+ }
+
+ inline BDFactory* rng_ptr(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return &(this->rng(rng)); //XXX: == this
+ }
+
+ virtual EGFRDWorld* create_world(const std::string filename) const
+ {
+ return new EGFRDWorld(filename);
+ }
+
+ virtual EGFRDWorld* create_world(
+ const Real3& edge_lengths = Real3(1, 1, 1)) const
+ {
+ if (rng_)
+ {
+ return new EGFRDWorld(edge_lengths, matrix_sizes_, rng_);
+ }
+ // else if (matrix_sizes_[0] >= 3 && matrix_sizes_[1] >= 3
+ // && matrix_sizes_[2] >= 3)
+ else if (matrix_sizes_ != default_matrix_sizes())
+ {
+ return new EGFRDWorld(edge_lengths, matrix_sizes_);
+ }
+ else
+ {
+ return new EGFRDWorld(edge_lengths);
+ }
+ }
+
+ virtual EGFRDWorld* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ return extras::generate_world_from_model(*this, m);
+ }
+
+ virtual BDSimulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ if (dissociation_retry_moves_ != default_dissociation_retry_moves())
+ {
+ return new BDSimulator(
+ world, model, bd_dt_factor_, dissociation_retry_moves_);
+ }
+ else if (bd_dt_factor_ != default_bd_dt_factor())
+ {
+ return new BDSimulator(world, model, bd_dt_factor_);
+ }
+ else
+ {
+ return new BDSimulator(world, model);
+ }
+ }
+
+ virtual BDSimulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const
+ {
+ if (boost::shared_ptr<Model> bound_model = world->lock_model())
+ {
+ return create_simulator(bound_model, world);
+ }
+ else
+ {
+ throw std::invalid_argument("A world must be bound to a model.");
+ }
+ }
+
+protected:
+
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+ matrix_sizes_type matrix_sizes_;
+ Real bd_dt_factor_;
+ Integer dissociation_retry_moves_;
+};
+
+} // egfrd
+
+} // ecell4
+
+#endif /* __ECELL4_EGFRD_EGFRD_HPP */
diff --git a/ecell4/egfrd/exceptions.hpp b/ecell4/egfrd/exceptions.hpp
new file mode 100644
index 0000000..e332cef
--- /dev/null
+++ b/ecell4/egfrd/exceptions.hpp
@@ -0,0 +1,201 @@
+#ifndef EXCEPTIONS_HPP
+#define EXCEPTIONS_HPP
+
+#include <ecell4/core/exceptions.hpp>
+
+class PropagationError
+ : public ecell4::Exception
+{
+public:
+
+ PropagationError(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+ virtual ~PropagationError() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+class NoSpace
+ : public ecell4::Exception
+{
+public:
+
+ NoSpace()
+ : str_()
+ {
+ ;
+ }
+
+ NoSpace(const std::string& str)
+ : str_(str)
+ {
+ ;
+ }
+
+ virtual ~NoSpace() throw()
+ {
+ ;
+ }
+
+ virtual const char* what() const throw()
+ {
+ return str_.c_str();
+ }
+
+private:
+
+ std::string str_;
+};
+
+typedef ecell4::IllegalState illegal_state;
+// typedef ecell4::IllegalArgument illegal_argument; //XXX: not used.
+typedef ecell4::NotFound not_found;
+typedef ecell4::AlreadyExists already_exists;
+typedef ecell4::NotSupported unsupported;
+typedef ecell4::NotImplemented not_implemented;
+
+typedef PropagationError propagation_error;
+typedef NoSpace no_space;
+
+// #include <string>
+// #include <exception>
+// #include <stdexcept>
+//
+// class illegal_state: public std::exception
+// {
+// public:
+// illegal_state(std::string const& str): str_(str) {}
+//
+// virtual ~illegal_state() throw() {}
+//
+// virtual const char* what() const throw()
+// {
+// return str_.c_str();
+// }
+//
+// private:
+// std::string str_;
+// };
+//
+// class illegal_argument: public std::exception
+// {
+// public:
+// illegal_argument(std::string const& str): str_(str) {}
+//
+// virtual ~illegal_argument() throw() {}
+//
+// virtual const char* what() const throw()
+// {
+// return str_.c_str();
+// }
+//
+// private:
+// std::string str_;
+// };
+//
+// class not_found: public std::exception
+// {
+// public:
+// not_found(std::string const& str): str_(str) {}
+//
+// virtual ~not_found() throw() {}
+//
+// virtual const char* what() const throw()
+// {
+// return str_.c_str();
+// }
+//
+// private:
+// std::string str_;
+// };
+//
+// class already_exists: public std::exception
+// {
+// public:
+// already_exists(std::string const& str): str_(str) {}
+//
+// virtual ~already_exists() throw() {}
+//
+// virtual const char* what() const throw()
+// {
+// return str_.c_str();
+// }
+//
+// private:
+// std::string str_;
+// };
+//
+// class unsupported: public std::exception
+// {
+// public:
+// unsupported(std::string const& str): str_(str) {}
+//
+// virtual ~unsupported() throw() {}
+//
+// virtual const char* what() const throw()
+// {
+// return str_.c_str();
+// }
+//
+// private:
+// std::string str_;
+// };
+//
+// class propagation_error: public std::runtime_error
+// {
+// public:
+// propagation_error(std::string const& msg): std::runtime_error(msg) {}
+//
+// virtual ~propagation_error() throw() {}
+//
+// private:
+// std::string str_;
+// };
+//
+// class not_implemented: public std::exception
+// {
+// public:
+// not_implemented(std::string const& str): str_(str) {}
+//
+// virtual ~not_implemented() throw() {}
+//
+// virtual const char* what() const throw()
+// {
+// return str_.c_str();
+// }
+//
+// private:
+// std::string str_;
+// };
+//
+// class no_space: public std::exception
+// {
+// public:
+// no_space(std::string const& str = ""): str_(str) {}
+//
+// virtual ~no_space() throw() {}
+//
+// virtual const char* what() const throw()
+// {
+// return str_.c_str();
+// }
+//
+// private:
+// std::string str_;
+// };
+
+#endif /* EXCEPTIONS_HPP */
diff --git a/ecell4/egfrd/factorial.hpp b/ecell4/egfrd/factorial.hpp
new file mode 100644
index 0000000..9b8bc04
--- /dev/null
+++ b/ecell4/egfrd/factorial.hpp
@@ -0,0 +1,443 @@
+#ifndef FACTORIAL_HPP
+#define FACTORIAL_HPP
+
+
+
+// Table adopted and modified from GNU Scientific Library Version 1.9
+// (gamma.c).
+const int FACTORIAL_NMAX( 170 );
+
+static const double factorials[FACTORIAL_NMAX+1] =
+{
+ 1.0,
+ 1.0,
+ 2.0,
+ 6.0,
+ 24.0,
+ 120.0,
+ 720.0,
+ 5040.0,
+ 40320.0,
+
+ 362880.0,
+ 3628800.0,
+ 39916800.0,
+ 479001600.0,
+
+ 6227020800.0,
+ 87178291200.0,
+ 1307674368000.0,
+ 20922789888000.0,
+ 355687428096000.0,
+ 6402373705728000.0,
+ 121645100408832000.0,
+ 2432902008176640000.0,
+ 51090942171709440000.0,
+ 1124000727777607680000.0,
+ 25852016738884976640000.0,
+ 620448401733239439360000.0,
+ 15511210043330985984000000.0,
+ 403291461126605635584000000.0,
+ 10888869450418352160768000000.0,
+ 304888344611713860501504000000.0,
+ 8841761993739701954543616000000.0,
+ 265252859812191058636308480000000.0,
+ 8222838654177922817725562880000000.0,
+ 263130836933693530167218012160000000.0,
+ 8683317618811886495518194401280000000.0,
+ 2.95232799039604140847618609644e38,
+ 1.03331479663861449296666513375e40,
+ 3.71993326789901217467999448151e41,
+ 1.37637530912263450463159795816e43,
+ 5.23022617466601111760007224100e44,
+ 2.03978820811974433586402817399e46,
+ 8.15915283247897734345611269600e47,
+ 3.34525266131638071081700620534e49,
+ 1.40500611775287989854314260624e51,
+ 6.04152630633738356373551320685e52,
+ 2.65827157478844876804362581101e54,
+ 1.19622220865480194561963161496e56,
+ 5.50262215981208894985030542880e57,
+ 2.58623241511168180642964355154e59,
+ 1.24139155925360726708622890474e61,
+ 6.08281864034267560872252163321e62,
+ 3.04140932017133780436126081661e64,
+ 1.55111875328738228022424301647e66,
+ 8.06581751709438785716606368564e67,
+ 4.27488328406002556429801375339e69,
+ 2.30843697339241380472092742683e71,
+ 1.26964033536582759259651008476e73,
+ 7.10998587804863451854045647464e74,
+ 4.05269195048772167556806019054e76,
+ 2.35056133128287857182947491052e78,
+ 1.38683118545689835737939019720e80,
+ 8.32098711274139014427634118320e81,
+ 5.07580213877224798800856812177e83,
+ 3.14699732603879375256531223550e85,
+ 1.982608315404440064116146708360e87,
+ 1.268869321858841641034333893350e89,
+ 8.247650592082470666723170306800e90,
+ 5.443449390774430640037292402480e92,
+ 3.647111091818868528824985909660e94,
+ 2.480035542436830599600990418570e96,
+ 1.711224524281413113724683388810e98,
+ 1.197857166996989179607278372170e100,
+ 8.504785885678623175211676442400e101,
+ 6.123445837688608686152407038530e103,
+ 4.470115461512684340891257138130e105,
+ 3.307885441519386412259530282210e107,
+ 2.480914081139539809194647711660e109,
+ 1.885494701666050254987932260860e111,
+ 1.451830920282858696340707840860e113,
+ 1.132428117820629783145752115870e115,
+ 8.946182130782975286851441715400e116,
+ 7.156945704626380229481153372320e118,
+ 5.797126020747367985879734231580e120,
+ 4.753643337012841748421382069890e122,
+ 3.945523969720658651189747118010e124,
+ 3.314240134565353266999387579130e126,
+ 2.817104114380550276949479442260e128,
+ 2.422709538367273238176552320340e130,
+ 2.107757298379527717213600518700e132,
+ 1.854826422573984391147968456460e134,
+ 1.650795516090846108121691926250e136,
+ 1.485715964481761497309522733620e138,
+ 1.352001527678402962551665687590e140,
+ 1.243841405464130725547532432590e142,
+ 1.156772507081641574759205162310e144,
+ 1.087366156656743080273652852570e146,
+ 1.032997848823905926259970209940e148,
+ 9.916779348709496892095714015400e149,
+ 9.619275968248211985332842594960e151,
+ 9.426890448883247745626185743100e153,
+ 9.332621544394415268169923885600e155,
+ 9.33262154439441526816992388563e157,
+ 9.42594775983835942085162312450e159,
+ 9.61446671503512660926865558700e161,
+ 9.90290071648618040754671525458e163,
+ 1.02990167451456276238485838648e166,
+ 1.08139675824029090050410130580e168,
+ 1.146280563734708354534347384148e170,
+ 1.226520203196137939351751701040e172,
+ 1.324641819451828974499891837120e174,
+ 1.443859583202493582204882102460e176,
+ 1.588245541522742940425370312710e178,
+ 1.762952551090244663872161047110e180,
+ 1.974506857221074023536820372760e182,
+ 2.231192748659813646596607021220e184,
+ 2.543559733472187557120132004190e186,
+ 2.925093693493015690688151804820e188,
+ 3.393108684451898201198256093590e190,
+ 3.96993716080872089540195962950e192,
+ 4.68452584975429065657431236281e194,
+ 5.57458576120760588132343171174e196,
+ 6.68950291344912705758811805409e198,
+ 8.09429852527344373968162284545e200,
+ 9.87504420083360136241157987140e202,
+ 1.21463043670253296757662432419e205,
+ 1.50614174151114087979501416199e207,
+ 1.88267717688892609974376770249e209,
+ 2.37217324288004688567714730514e211,
+ 3.01266001845765954480997707753e213,
+ 3.85620482362580421735677065923e215,
+ 4.97450422247728744039023415041e217,
+ 6.46685548922047367250730439554e219,
+ 8.47158069087882051098456875820e221,
+ 1.11824865119600430744996307608e224,
+ 1.48727070609068572890845089118e226,
+ 1.99294274616151887673732419418e228,
+ 2.69047270731805048359538766215e230,
+ 3.65904288195254865768972722052e232,
+ 5.01288874827499166103492629211e234,
+ 6.91778647261948849222819828311e236,
+ 9.61572319694108900419719561353e238,
+ 1.34620124757175246058760738589e241,
+ 1.89814375907617096942852641411e243,
+ 2.69536413788816277658850750804e245,
+ 3.85437071718007277052156573649e247,
+ 5.55029383273930478955105466055e249,
+ 8.04792605747199194484902925780e251,
+ 1.17499720439091082394795827164e254,
+ 1.72724589045463891120349865931e256,
+ 2.55632391787286558858117801578e258,
+ 3.80892263763056972698595524351e260,
+ 5.71338395644585459047893286526e262,
+ 8.62720977423324043162318862650e264,
+ 1.31133588568345254560672467123e267,
+ 2.00634390509568239477828874699e269,
+ 3.08976961384735088795856467036e271,
+ 4.78914290146339387633577523906e273,
+ 7.47106292628289444708380937294e275,
+ 1.17295687942641442819215807155e278,
+ 1.85327186949373479654360975305e280,
+ 2.94670227249503832650433950735e282,
+ 4.71472363599206132240694321176e284,
+ 7.59070505394721872907517857094e286,
+ 1.22969421873944943411017892849e289,
+ 2.00440157654530257759959165344e291,
+ 3.28721858553429622726333031164e293,
+ 5.42391066613158877498449501421e295,
+ 9.00369170577843736647426172359e297,
+ 1.50361651486499904020120170784e300,
+ 2.52607574497319838753801886917e302,
+ 4.26906800900470527493925188890e304,
+ 7.25741561530799896739672821113e306,
+
+ /*
+ 1.24101807021766782342484052410e309,
+ 2.13455108077438865629072570146e311,
+ 3.69277336973969237538295546352e313,
+ 6.42542566334706473316634250653e315,
+ 1.12444949108573632830410993864e318,
+ 1.97903110431089593781523349201e320,
+ 3.50288505463028580993296328086e322,
+ 6.23513539724190874168067463993e324,
+ 1.11608923610630166476084076055e327,
+ 2.00896062499134299656951336898e329,
+ 3.63621873123433082379081919786e331,
+ 6.61791809084648209929929094011e333,
+ 1.21107901062490622417177024204e336,
+ 2.22838537954982745247605724535e338,
+ 4.12251295216718078708070590390e340,
+ 7.66787409103095626397011298130e342,
+ 1.43389245502278882136241112750e345,
+ 2.69571781544284298416133291969e347,
+ 5.09490667118697324006491921822e349,
+ 9.68032267525524915612334651460e351,
+ 1.84894163097375258881955918429e354,
+ 3.54996793146960497053355363384e356,
+ 6.85143810773633759312975851330e358,
+ 1.32917899290084949306717315158e361,
+ 2.59189903615665651148098764559e363,
+ 5.08012211086704676250273578535e365,
+ 1.00078405584080821221303894971e368,
+ 1.98155243056480026018181712043e370,
+ 3.94328933682395251776181606966e372,
+ 7.88657867364790503552363213932e374,
+ */
+};
+
+
+static const double factorials_r[FACTORIAL_NMAX+1] =
+{
+ 1.0 / 1.0,
+ 1.0 / 1.0,
+ 1.0 / 2.0,
+ 1.0 / 6.0,
+ 1.0 / 24.0,
+ 1.0 / 120.0,
+ 1.0 / 720.0,
+ 1.0 / 5040.0,
+ 1.0 / 40320.0,
+ 1.0 / 362880.0,
+ 1.0 / 3628800.0,
+ 1.0 / 39916800.0,
+ 1.0 / 479001600.0,
+ 1.0 / 6227020800.0,
+ 1.0 / 87178291200.0,
+ 1.0 / 1307674368000.0,
+ 1.0 / 20922789888000.0,
+ 1.0 / 355687428096000.0,
+ 1.0 / 6402373705728000.0,
+ 1.0 / 121645100408832000.0,
+ 1.0 / 2432902008176640000.0,
+ 1.0 / 51090942171709440000.0,
+ 1.0 / 1124000727777607680000.0,
+ 1.0 / 25852016738884976640000.0,
+ 1.0 / 620448401733239439360000.0,
+ 1.0 / 15511210043330985984000000.0,
+ 1.0 / 403291461126605635584000000.0,
+ 1.0 / 10888869450418352160768000000.0,
+ 1.0 / 304888344611713860501504000000.0,
+ 1.0 / 8841761993739701954543616000000.0,
+ 1.0 / 265252859812191058636308480000000.0,
+ 1.0 / 8222838654177922817725562880000000.0,
+ 1.0 / 263130836933693530167218012160000000.0,
+ 1.0 / 8683317618811886495518194401280000000.0,
+ 1.0 / 2.95232799039604140847618609644e38,
+ 1.0 / 1.03331479663861449296666513375e40,
+ 1.0 / 3.71993326789901217467999448151e41,
+ 1.0 / 1.37637530912263450463159795816e43,
+ 1.0 / 5.23022617466601111760007224100e44,
+ 1.0 / 2.03978820811974433586402817399e46,
+ 1.0 / 8.15915283247897734345611269600e47,
+ 1.0 / 3.34525266131638071081700620534e49,
+ 1.0 / 1.40500611775287989854314260624e51,
+ 1.0 / 6.04152630633738356373551320685e52,
+ 1.0 / 2.65827157478844876804362581101e54,
+ 1.0 / 1.19622220865480194561963161496e56,
+ 1.0 / 5.50262215981208894985030542880e57,
+ 1.0 / 2.58623241511168180642964355154e59,
+ 1.0 / 1.24139155925360726708622890474e61,
+ 1.0 / 6.08281864034267560872252163321e62,
+ 1.0 / 3.04140932017133780436126081661e64,
+ 1.0 / 1.55111875328738228022424301647e66,
+ 1.0 / 8.06581751709438785716606368564e67,
+ 1.0 / 4.27488328406002556429801375339e69,
+ 1.0 / 2.30843697339241380472092742683e71,
+ 1.0 / 1.26964033536582759259651008476e73,
+ 1.0 / 7.10998587804863451854045647464e74,
+ 1.0 / 4.05269195048772167556806019054e76,
+ 1.0 / 2.35056133128287857182947491052e78,
+ 1.0 / 1.38683118545689835737939019720e80,
+ 1.0 / 8.32098711274139014427634118320e81,
+ 1.0 / 5.07580213877224798800856812177e83,
+ 1.0 / 3.14699732603879375256531223550e85,
+ 1.0 / 1.982608315404440064116146708360e87,
+ 1.0 / 1.268869321858841641034333893350e89,
+ 1.0 / 8.247650592082470666723170306800e90,
+ 1.0 / 5.443449390774430640037292402480e92,
+ 1.0 / 3.647111091818868528824985909660e94,
+ 1.0 / 2.480035542436830599600990418570e96,
+ 1.0 / 1.711224524281413113724683388810e98,
+ 1.0 / 1.197857166996989179607278372170e100,
+ 1.0 / 8.504785885678623175211676442400e101,
+ 1.0 / 6.123445837688608686152407038530e103,
+ 1.0 / 4.470115461512684340891257138130e105,
+ 1.0 / 3.307885441519386412259530282210e107,
+ 1.0 / 2.480914081139539809194647711660e109,
+ 1.0 / 1.885494701666050254987932260860e111,
+ 1.0 / 1.451830920282858696340707840860e113,
+ 1.0 / 1.132428117820629783145752115870e115,
+ 1.0 / 8.946182130782975286851441715400e116,
+ 1.0 / 7.156945704626380229481153372320e118,
+ 1.0 / 5.797126020747367985879734231580e120,
+ 1.0 / 4.753643337012841748421382069890e122,
+ 1.0 / 3.945523969720658651189747118010e124,
+ 1.0 / 3.314240134565353266999387579130e126,
+ 1.0 / 2.817104114380550276949479442260e128,
+ 1.0 / 2.422709538367273238176552320340e130,
+ 1.0 / 2.107757298379527717213600518700e132,
+ 1.0 / 1.854826422573984391147968456460e134,
+ 1.0 / 1.650795516090846108121691926250e136,
+ 1.0 / 1.485715964481761497309522733620e138,
+ 1.0 / 1.352001527678402962551665687590e140,
+ 1.0 / 1.243841405464130725547532432590e142,
+ 1.0 / 1.156772507081641574759205162310e144,
+ 1.0 / 1.087366156656743080273652852570e146,
+ 1.0 / 1.032997848823905926259970209940e148,
+ 1.0 / 9.916779348709496892095714015400e149,
+ 1.0 / 9.619275968248211985332842594960e151,
+ 1.0 / 9.426890448883247745626185743100e153,
+ 1.0 / 9.332621544394415268169923885600e155,
+ 1.0 / 9.33262154439441526816992388563e157,
+ 1.0 / 9.42594775983835942085162312450e159,
+ 1.0 / 9.61446671503512660926865558700e161,
+ 1.0 / 9.90290071648618040754671525458e163,
+ 1.0 / 1.02990167451456276238485838648e166,
+ 1.0 / 1.08139675824029090050410130580e168,
+ 1.0 / 1.146280563734708354534347384148e170,
+ 1.0 / 1.226520203196137939351751701040e172,
+ 1.0 / 1.324641819451828974499891837120e174,
+ 1.0 / 1.443859583202493582204882102460e176,
+ 1.0 / 1.588245541522742940425370312710e178,
+ 1.0 / 1.762952551090244663872161047110e180,
+ 1.0 / 1.974506857221074023536820372760e182,
+ 1.0 / 2.231192748659813646596607021220e184,
+ 1.0 / 2.543559733472187557120132004190e186,
+ 1.0 / 2.925093693493015690688151804820e188,
+ 1.0 / 3.393108684451898201198256093590e190,
+ 1.0 / 3.96993716080872089540195962950e192,
+ 1.0 / 4.68452584975429065657431236281e194,
+ 1.0 / 5.57458576120760588132343171174e196,
+ 1.0 / 6.68950291344912705758811805409e198,
+ 1.0 / 8.09429852527344373968162284545e200,
+ 1.0 / 9.87504420083360136241157987140e202,
+ 1.0 / 1.21463043670253296757662432419e205,
+ 1.0 / 1.50614174151114087979501416199e207,
+ 1.0 / 1.88267717688892609974376770249e209,
+ 1.0 / 2.37217324288004688567714730514e211,
+ 1.0 / 3.01266001845765954480997707753e213,
+ 1.0 / 3.85620482362580421735677065923e215,
+ 1.0 / 4.97450422247728744039023415041e217,
+ 1.0 / 6.46685548922047367250730439554e219,
+ 1.0 / 8.47158069087882051098456875820e221,
+ 1.0 / 1.11824865119600430744996307608e224,
+ 1.0 / 1.48727070609068572890845089118e226,
+ 1.0 / 1.99294274616151887673732419418e228,
+ 1.0 / 2.69047270731805048359538766215e230,
+ 1.0 / 3.65904288195254865768972722052e232,
+ 1.0 / 5.01288874827499166103492629211e234,
+ 1.0 / 6.91778647261948849222819828311e236,
+ 1.0 / 9.61572319694108900419719561353e238,
+ 1.0 / 1.34620124757175246058760738589e241,
+ 1.0 / 1.89814375907617096942852641411e243,
+ 1.0 / 2.69536413788816277658850750804e245,
+ 1.0 / 3.85437071718007277052156573649e247,
+ 1.0 / 5.55029383273930478955105466055e249,
+ 1.0 / 8.04792605747199194484902925780e251,
+ 1.0 / 1.17499720439091082394795827164e254,
+ 1.0 / 1.72724589045463891120349865931e256,
+ 1.0 / 2.55632391787286558858117801578e258,
+ 1.0 / 3.80892263763056972698595524351e260,
+ 1.0 / 5.71338395644585459047893286526e262,
+ 1.0 / 8.62720977423324043162318862650e264,
+ 1.0 / 1.31133588568345254560672467123e267,
+ 1.0 / 2.00634390509568239477828874699e269,
+ 1.0 / 3.08976961384735088795856467036e271,
+ 1.0 / 4.78914290146339387633577523906e273,
+ 1.0 / 7.47106292628289444708380937294e275,
+ 1.0 / 1.17295687942641442819215807155e278,
+ 1.0 / 1.85327186949373479654360975305e280,
+ 1.0 / 2.94670227249503832650433950735e282,
+ 1.0 / 4.71472363599206132240694321176e284,
+ 1.0 / 7.59070505394721872907517857094e286,
+ 1.0 / 1.22969421873944943411017892849e289,
+ 1.0 / 2.00440157654530257759959165344e291,
+ 1.0 / 3.28721858553429622726333031164e293,
+ 1.0 / 5.42391066613158877498449501421e295,
+ 1.0 / 9.00369170577843736647426172359e297,
+ 1.0 / 1.50361651486499904020120170784e300,
+ 1.0 / 2.52607574497319838753801886917e302,
+ 1.0 / 4.26906800900470527493925188890e304,
+ 1.0 / 7.25741561530799896739672821113e306,
+
+ /*
+ 1.0 / 1.24101807021766782342484052410e309,
+ 1.0 / 2.13455108077438865629072570146e311,
+ 1.0 / 3.69277336973969237538295546352e313,
+ 1.0 / 6.42542566334706473316634250653e315,
+ 1.0 / 1.12444949108573632830410993864e318,
+ 1.0 / 1.97903110431089593781523349201e320,
+ 1.0 / 3.50288505463028580993296328086e322,
+ 1.0 / 6.23513539724190874168067463993e324,
+ 1.0 / 1.11608923610630166476084076055e327,
+ 1.0 / 2.00896062499134299656951336898e329,
+ 1.0 / 3.63621873123433082379081919786e331,
+ 1.0 / 6.61791809084648209929929094011e333,
+ 1.0 / 1.21107901062490622417177024204e336,
+ 1.0 / 2.22838537954982745247605724535e338,
+ 1.0 / 4.12251295216718078708070590390e340,
+ 1.0 / 7.66787409103095626397011298130e342,
+ 1.0 / 1.43389245502278882136241112750e345,
+ 1.0 / 2.69571781544284298416133291969e347,
+ 1.0 / 5.09490667118697324006491921822e349,
+ 1.0 / 9.68032267525524915612334651460e351,
+ 1.0 / 1.84894163097375258881955918429e354,
+ 1.0 / 3.54996793146960497053355363384e356,
+ 1.0 / 6.85143810773633759312975851330e358,
+ 1.0 / 1.32917899290084949306717315158e361,
+ 1.0 / 2.59189903615665651148098764559e363,
+ 1.0 / 5.08012211086704676250273578535e365,
+ 1.0 / 1.00078405584080821221303894971e368,
+ 1.0 / 1.98155243056480026018181712043e370,
+ 1.0 / 3.94328933682395251776181606966e372,
+ 1.0 / 7.88657867364790503552363213932e374,
+ */
+};
+
+
+inline const double factorial( const unsigned int n )
+{
+ // assert( n <= FACTORIAL_NMAX );
+ return factorials[n];
+}
+
+
+inline const double factorial_r( const unsigned int n )
+{
+ // assert( n <= FACTORIAL_NMAX );
+ return factorials_r[n];
+}
+
+#endif /* FACTORIAL_HPP */
diff --git a/ecell4/egfrd/filters.hpp b/ecell4/egfrd/filters.hpp
new file mode 100644
index 0000000..153c648
--- /dev/null
+++ b/ecell4/egfrd/filters.hpp
@@ -0,0 +1,74 @@
+#ifndef ALGORITHM_HPP
+#define ALGORITHM_HPP
+
+#include <functional>
+#include <cmath>
+#include <boost/range/iterator.hpp>
+#include <boost/utility/enable_if.hpp>
+#include <boost/type_traits/is_const.hpp>
+// #include "Shape.hpp"
+#include "geometry.hpp"
+
+template<typename Toc_, typename Tfun_, typename Tsphere_>
+class neighbor_filter
+ : public std::binary_function<
+ typename boost::range_iterator<Toc_>::type,
+ typename Toc_::position_type,
+ void>
+{
+ typedef typename boost::range_iterator<Toc_>::type first_argument_type;
+ typedef typename Toc_::position_type second_argument_type;
+ typedef void result_type;
+ typedef Tsphere_ sphere_type;
+
+public:
+ inline neighbor_filter(Tfun_& next,
+ const sphere_type& cmp)
+ : next_(next), cmp_(cmp) {}
+
+ inline result_type operator()(first_argument_type i,
+ second_argument_type const& off) const {
+ typename first_argument_type::reference item(*i);
+
+ const typename sphere_type::length_type dist(
+ distance(shape(offset(item.second, off)), cmp_.position()));
+ if (dist < cmp_.radius())
+ {
+ next_(i, dist);
+ }
+ }
+
+private:
+ Tfun_& next_;
+ const sphere_type cmp_;
+};
+
+template<typename Toc_, typename Tfun_, typename Tsphere_>
+inline void take_neighbor(Toc_& oc, Tfun_& fun, const Tsphere_& cmp)
+{
+ oc.each_neighbor(oc.index(cmp.position()),
+ neighbor_filter<Toc_, Tfun_, Tsphere_>(fun, cmp));
+}
+
+template<typename Toc_, typename Tfun_, typename Tsphere_>
+inline void take_neighbor(Toc_ const& oc, Tfun_& fun, const Tsphere_& cmp)
+{
+ oc.each_neighbor(oc.index(cmp.position()),
+ neighbor_filter<Toc_ const, Tfun_, Tsphere_>(fun, cmp));
+}
+
+template<typename Toc_, typename Tfun_, typename Tsphere_>
+inline void take_neighbor_cyclic(Toc_& oc, Tfun_& fun, const Tsphere_& cmp)
+{
+ oc.each_neighbor_cyclic(oc.index(cmp.position()),
+ neighbor_filter<Toc_, Tfun_, Tsphere_>(fun, cmp));
+}
+
+template<typename Toc_, typename Tfun_, typename Tsphere_>
+inline void take_neighbor_cyclic(Toc_ const& oc, Tfun_& fun, const Tsphere_& cmp)
+{
+ oc.each_neighbor_cyclic(oc.index(cmp.position()),
+ neighbor_filter<Toc_ const, Tfun_, Tsphere_>(fun, cmp));
+}
+
+#endif /* ALGORITHM_HPP */
diff --git a/ecell4/egfrd/findRoot.cpp b/ecell4/egfrd/findRoot.cpp
new file mode 100644
index 0000000..d532480
--- /dev/null
+++ b/ecell4/egfrd/findRoot.cpp
@@ -0,0 +1,51 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <stdexcept>
+#include <gsl/gsl_errno.h>
+
+#include "Logger.hpp"
+#include "findRoot.hpp"
+
+Real findRoot(gsl_function const& F, gsl_root_fsolver* solver, Real low,
+ Real high, Real tol_abs, Real tol_rel, char const* funcName)
+{
+ Real l(low);
+ Real h(high);
+
+ gsl_root_fsolver_set(solver, const_cast<gsl_function*>(&F), l, h);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ for (;;)
+ {
+ gsl_root_fsolver_iterate(solver);
+ l = gsl_root_fsolver_x_lower(solver);
+ h = gsl_root_fsolver_x_upper(solver);
+
+ const int status(gsl_root_test_interval(l, h, tol_abs,
+ tol_rel));
+
+ if (status == GSL_CONTINUE)
+ {
+ if (i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error(std::string(funcName) + ": failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+
+ const Real root(gsl_root_fsolver_root(solver));
+
+ return root;
+}
diff --git a/ecell4/egfrd/findRoot.hpp b/ecell4/egfrd/findRoot.hpp
new file mode 100644
index 0000000..768df48
--- /dev/null
+++ b/ecell4/egfrd/findRoot.hpp
@@ -0,0 +1,12 @@
+#ifndef FIND_ROOT_HPP
+#define FIND_ROOT_HPP
+
+#include <gsl/gsl_roots.h>
+
+#include "Defs.hpp"
+
+
+Real findRoot(gsl_function const& F, gsl_root_fsolver* solver, Real low,
+ Real high, Real tol_abs, Real tol_rel, char const* funcName);
+
+#endif /* FIND_ROOT_HPP */
diff --git a/ecell4/egfrd/freeFunctions.hpp b/ecell4/egfrd/freeFunctions.hpp
new file mode 100644
index 0000000..9bf6bc8
--- /dev/null
+++ b/ecell4/egfrd/freeFunctions.hpp
@@ -0,0 +1,436 @@
+#ifndef FREE_FUNTIONS_HPP
+#define FREE_FUNTIONS_HPP
+
+#include <ecell4/core/config.h>
+
+#include "Defs.hpp"
+#include "compat.h"
+
+#include <algorithm>
+#include <stdexcept>
+#include <gsl/gsl_math.h>
+#include <gsl/gsl_roots.h>
+#include <gsl/gsl_errno.h>
+
+#ifdef WIN32_MSC
+#include <gsl/gsl_sf_erf.h>
+
+inline double erf(const double x)
+{
+ return gsl_sf_erf(x);
+}
+
+inline double pow_2(const double x)
+{
+ return x * x;
+}
+
+static inline double expm1(const double x)
+{
+ return gsl_expm1(x);
+}
+
+static inline double erfc(const double x)
+{
+ return gsl_sf_erfc(x);
+}
+#else
+inline double pow_2(const double x)
+{
+ return gsl_pow_2(x);
+}
+#endif
+
+/**
+ Calculates std::exp(x^2) * erfc(x)
+
+ See asymptotic expansion here:
+ http://en.wikipedia.org/wiki/Error_function
+*/
+static inline Real expxsq_erfc(Real x)
+{
+ Real result;
+
+ const Real xsq(x * x);
+ if(x > 26.0)
+ {
+ const Real M_1_SQRTPI(M_2_SQRTPI * 0.5);
+
+ const Real x2sq_r(1.0 / (2.0 * xsq)); // 2 / (2 x)^2
+
+ /*
+ up to second term in the expansion.
+ abs err ~= 9e-8 at x == 20, 3e-8 at x == 25
+
+ the third term
+ - (8 / (x2sq * x2sq * x2sq))
+ and beyond doesn't have a major contribution for large x.
+ */
+
+ result = (M_1_SQRTPI / x) *
+ (1.0 - x2sq_r + // term 1
+ x2sq_r * x2sq_r); // term 2
+ }
+ else
+ {
+ result = std::exp(xsq) * erfc(x);
+ }
+
+ return result;
+}
+
+
+/**
+ W(a, b) := std::exp(2 a b + b^2) erfc(a + b)
+*/
+static inline Real W(Real a, Real b)
+{
+ // std::exp(2 a b + b^2) erfc(a + b) ==
+ // std::exp(- a^2) std::exp((a + b)^2) erfc(a + b)
+ return std::exp(- a * a) * expxsq_erfc(a + b);
+}
+
+static inline Real __p_irr(Real r, Real t, Real r0, Real kf, Real D, Real sigma, Real alpha)
+{
+ // printf("irrp %.16g %.16g %.16g\n",r,r0,t);
+ const Real sqrtD(std::sqrt(D));
+
+ const Real Dt4(4.0 * D * t);
+ const Real r_plus_r0_minus_2sigma(r + r0 - 2.0 * sigma);
+
+ const Real num1(std::exp(- pow_2(r - r0) / Dt4));
+ const Real num2(std::exp(- pow_2(r_plus_r0_minus_2sigma) / Dt4));
+ const Real num3(W(r_plus_r0_minus_2sigma / std::sqrt(Dt4),
+ alpha * std::sqrt(t)));
+
+ const Real num((num1 + num2) / std::sqrt(4.0 * M_PI * t) - alpha * num3);
+
+ const Real den(4.0 * M_PI * r * r0 * sqrtD);
+
+ const Real result(num / den);
+
+ const Real jacobian(4.0 * M_PI * r * r);
+
+ return result * jacobian;
+}
+
+static inline Real p_irr(Real r, Real t, Real r0, Real kf, Real D, Real sigma)
+{
+ const Real kD(4.0 * M_PI * sigma * D);
+ const Real alpha((1.0 + (kf / kD)) * (std::sqrt(D) / sigma));
+
+ const Real p(__p_irr(r, t, r0, kf, D, sigma, alpha));
+
+ return p;
+}
+
+
+static inline Real __p_reaction_irr(Real t, Real r0, Real kf, Real D, Real sigma,
+ Real alpha, Real kD)
+{
+ const Real sqrtt(std::sqrt(t));
+ const Real sqrtD(std::sqrt(D));
+
+ const Real r0_m_sigma_over_sqrt4D_t((r0 - sigma)
+ / ((sqrtD + sqrtD) * sqrtt));
+
+ const Real Wf(W(r0_m_sigma_over_sqrt4D_t, alpha * sqrtt));
+ const Real factor(sigma * kf / (r0 * (kf + kD)));
+
+ return factor * (erfc(r0_m_sigma_over_sqrt4D_t) - Wf);
+}
+
+
+static inline Real p_survival_irr(Real t, Real r0, Real kf, Real D, Real sigma)
+{
+ const Real kD(4.0 * M_PI * sigma * D);
+ const Real alpha((1.0 + (kf / kD)) * (std::sqrt(D) / sigma));
+
+ const Real p(__p_reaction_irr(t, r0, kf, D, sigma, alpha, kD));
+
+ return 1.0 - p;
+}
+
+static inline Real
+__p_reaction_irr_t_inf(Real r0, Real kf, Real sigma, Real kD)
+{
+ const Real kf_kD_r0((kf + kD) * r0);
+ return 1 - (kf_kD_r0 - kf * sigma) / kf_kD_r0;
+}
+
+
+static inline Real p_survival_nocollision(Real t, Real r0, Real D, Real a)
+{
+ const Real Dt(D * t);
+ const Real asq(a * a);
+ const Real a_r(1.0 / a);
+ const Real asq_r(a_r * a_r);
+
+ const Real PIr0(M_PI * r0);
+
+ const Real angle_factor(PIr0 * a_r);
+ const Real exp_factor(- Dt * M_PI * M_PI * asq_r);
+
+ const Real TOLERANCE(1e-8);
+
+ const unsigned int i_max(
+ std::max(static_cast<unsigned int>(
+ std::ceil(std::sqrt(M_PI * M_PI
+ + asq * std::log(1.0 / TOLERANCE) / Dt) *
+ M_1_PI)), 2u));
+
+ Real p(0.0);
+ Real sign(1.0);
+ unsigned int i(1);
+ while(true)
+ {
+ const Real term(sign *
+ std::exp(exp_factor * i * i) *
+ std::sin(angle_factor * i) / i);
+
+ p += term;
+
+ if(i >= i_max)
+ {
+ break;
+ }
+
+ sign = -sign;
+ ++i;
+ }
+
+ const Real factor((a + a) / PIr0);
+
+ return p * factor;
+}
+
+static inline Real dp_survival_nocollision(Real t, Real r0, Real D, Real a)
+{
+ const Real Dt(D * t);
+ const Real asq(a * a);
+ const Real a_r(1.0 / a);
+ const Real asq_r(a_r * a_r);
+
+ const Real PIr0(M_PI * r0);
+
+ const Real angle_factor(PIr0 * a_r);
+ const Real exp_factor(- Dt * M_PI * M_PI * asq_r);
+
+ const Real TOLERANCE(1e-8);
+
+ const unsigned int i_max(
+ std::max(static_cast<unsigned int>(
+ std::ceil(std::sqrt(M_PI * M_PI
+ + asq * std::log(1.0 / TOLERANCE) / Dt) *
+ M_1_PI)), 2u));
+
+ Real p(0.0);
+ Real sign(- 1.0);
+ unsigned int i(1);
+ while(true)
+ {
+ const Real term(sign *
+ std::exp(exp_factor * i * i) *
+ std::sin(angle_factor * i) * i);
+
+ p += term;
+
+ if(i >= i_max)
+ {
+ break;
+ }
+
+ sign = -sign;
+ ++i;
+ }
+
+ const Real factor(D * (M_PI + M_PI) / (a * r0));
+
+ return p * factor;
+}
+
+static inline Real p_theta_free(Real theta, Real r, Real r0, Real t, Real D)
+{
+ Real sin_theta;
+ Real cos_theta;
+ sincos(theta, &sin_theta, &cos_theta);
+
+ const Real Dt4(4.0 * D * t);
+ const Real Dt4Pi(Dt4 * M_PI);
+
+ const Real term1(std::exp(- (r * r - 2.0 * cos_theta * r * r0 + r0 * r0) /
+ Dt4));
+ const Real term2(1.0 / std::sqrt(Dt4Pi * Dt4Pi * Dt4Pi));
+
+ return term1 * term2 * sin_theta; // jacobian
+}
+
+static inline Real ip_theta_free(Real theta, Real r, Real r0, Real t, Real D)
+{
+ const Real Dt(D * t);
+ const Real Dt2(Dt + Dt);
+ const Real rr0(r * r0);
+
+ const Real rr0_over_2Dt(rr0 / Dt2);
+
+ const Real rsqr0sq_over_4Dt((r * r + r0 * r0) / (Dt2 + Dt2));
+
+ const Real term1(expm1(rr0_over_2Dt
+ - rsqr0sq_over_4Dt));
+ const Real term2(expm1(rr0_over_2Dt * cos(theta)
+ - rsqr0sq_over_4Dt));
+
+ const Real den(4.0 * std::sqrt(M_PI * M_PI * M_PI * Dt) * rr0);
+
+ return (term1 - term2) / den;
+}
+
+static inline Real g_bd(Real r, Real sigma, Real t, Real D)
+{
+ const Real Dt4(4.0 * D * t);
+ const Real mDt4_r(- 1.0 / Dt4);
+ const Real sqrtDt4(std::sqrt(Dt4));
+ const Real sqrtDt4_r(1.0 / sqrtDt4);
+ const Real sqrtPi(std::sqrt(M_PI));
+
+ const Real rps(r + sigma);
+ const Real rms(r - sigma);
+
+ const Real term1((std::exp(rps * rps * mDt4_r) -
+ std::exp(rms * rms * mDt4_r)) * sqrtDt4 /
+ (sqrtPi * r));
+ const Real term2(erf(rps * sqrtDt4_r) - erf(rms * sqrtDt4_r));
+
+ return 0.5 * (term1 + term2) * r * r;
+}
+
+static inline Real I_bd(Real sigma, Real t, Real D)
+{
+ const Real sqrtPi(std::sqrt(M_PI));
+
+ const Real Dt(D * t);
+ const Real Dt2(Dt + Dt);
+ const Real sqrtDt(std::sqrt(Dt));
+ const Real sigmasq(sigma * sigma);
+
+ const Real term1(1.0 / (3.0 * sqrtPi));
+ const Real term2(sigmasq - Dt2);
+ const Real term3(Dt2 - 3.0 * sigmasq);
+ const Real term4(sqrtPi * sigmasq * sigma * erfc(sigma / sqrtDt));
+
+ const Real result(term1 * (- sqrtDt *
+ (term2 * std::exp(- sigmasq / Dt) + term3)
+ + term4));
+
+ return result;
+}
+
+
+static inline Real I_bd_r(Real r, Real sigma, Real t, Real D)
+{
+ const Real sqrtPi(std::sqrt(M_PI));
+
+ const Real Dt(D * t);
+ const Real Dt2(Dt + Dt);
+ const Real Dt4(Dt2 + Dt2);
+ const Real sqrtDt(std::sqrt(Dt));
+ const Real sqrtDt4(std::sqrt(Dt4));
+ const Real sigmasq(sigma * sigma);
+
+ const Real sigmacb(sigmasq * sigma);
+ const Real rcb(gsl_pow_3(r));
+
+ const Real rsigma(r * sigma);
+
+ const Real rps_sq(pow_2(r + sigma));
+ const Real rms_sq(pow_2(r - sigma));
+
+ const Real term1(- 2.0 * sqrtDt / sqrtPi);
+ const Real term2(std::exp(- sigmasq / Dt) * (sigmasq - Dt2));
+ const Real term3(- std::exp(- rps_sq / Dt4) * (rms_sq + rsigma - Dt2));
+ const Real term4(std::exp(- rms_sq / Dt4) * (rps_sq - rsigma - Dt2));
+ const Real term5(- sigmasq * 3.0 + Dt2);
+
+ const Real term6((sigmacb - rcb) * erf((r - sigma) / sqrtDt4));
+ const Real term7(- (sigmacb + sigmacb) * erf(sigma / sqrtDt));
+ const Real term8((sigmacb + rcb) * erf((r + sigma) / sqrtDt4));
+
+ const Real result((term1 * (term2 + term3 + term4 + term5)
+ // + sigmasq + rsigma + rsigma - Dt2)//expm1
+ + term6 + term7 + term8) / 6.0);
+
+ return result;
+}
+
+
+struct g_bd_params
+{
+ const Real sigma;
+ const Real t;
+ const Real D;
+ const Real target;
+};
+
+
+static inline Real I_gbd_r_F(Real r, const g_bd_params* params)
+{
+ const Real sigma(params->sigma);
+ const Real t(params->t);
+ const Real D(params->D);
+ const Real target(params->target);
+
+ return I_bd_r(r, sigma, t, D) - target;
+}
+
+static inline Real drawR_gbd(Real rnd, Real sigma, Real t, Real D)
+{
+ const Real I(I_bd(sigma, t, D));
+
+ g_bd_params params = { sigma, t, D, rnd * I };
+
+ gsl_function F =
+ {
+ reinterpret_cast<double (*)(double, void*)>(&I_gbd_r_F),
+ ¶ms
+ };
+
+ Real low(sigma);
+ Real high(sigma + 10.0 * std::sqrt (6.0 * D * t));
+
+ const gsl_root_fsolver_type* solverType(gsl_root_fsolver_brent);
+ gsl_root_fsolver* solver(gsl_root_fsolver_alloc(solverType));
+ gsl_root_fsolver_set(solver, &F, low, high);
+
+ const unsigned int maxIter(100);
+
+ unsigned int i(0);
+ while(true)
+ {
+ gsl_root_fsolver_iterate(solver);
+
+ low = gsl_root_fsolver_x_lower(solver);
+ high = gsl_root_fsolver_x_upper(solver);
+ int status(gsl_root_test_interval(low, high, 1e-18, 1e-12));
+
+ if(status == GSL_CONTINUE)
+ {
+ if(i >= maxIter)
+ {
+ gsl_root_fsolver_free(solver);
+ throw std::runtime_error("drawR_gbd: failed to converge");
+ }
+ }
+ else
+ {
+ break;
+ }
+
+ ++i;
+ }
+
+ gsl_root_fsolver_free(solver);
+
+ return low;
+}
+
+#endif /* FREE_FUNTIONS_HPP */
diff --git a/ecell4/egfrd/funcSum.cpp b/ecell4/egfrd/funcSum.cpp
new file mode 100644
index 0000000..63b5f66
--- /dev/null
+++ b/ecell4/egfrd/funcSum.cpp
@@ -0,0 +1,154 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <vector>
+#include <cmath>
+#include <boost/bind.hpp>
+#include <gsl/gsl_sum.h>
+
+#include "Logger.hpp"
+#include "funcSum.hpp"
+
+typedef std::vector<Real> RealVector;
+
+static Logger& _log(Logger::get_logger("funcSum"));
+
+Real
+funcSum_all(boost::function<Real(unsigned int i)> f, size_t max_i)
+{
+ Real sum(0.0);
+
+ const Real p_0(f(0));
+ if (p_0 == 0.0)
+ {
+ return 0.0;
+ }
+
+ sum = p_0;
+
+ RealVector::size_type i(1);
+ while(i < max_i)
+ {
+ const Real p_i(f(i));
+ sum += p_i;
+
+ ++i;
+ }
+
+ return sum;
+}
+
+
+Real
+funcSum_all_accel(boost::function<Real(unsigned int i)> f,
+ size_t max_i, Real tolerance)
+{
+ RealVector pTable;
+ pTable.reserve(max_i);
+
+ const Real p_0(f(0));
+ if (p_0 == 0.0)
+ {
+ return 0.0;
+ }
+
+ pTable.push_back(p_0);
+
+ RealVector::size_type i(1);
+ for(; i < max_i; ++i)
+ {
+ const Real p_i(f(i));
+ pTable.push_back(p_i);
+ }
+
+ Real sum;
+ Real error;
+ gsl_sum_levin_utrunc_workspace*
+ workspace(gsl_sum_levin_utrunc_alloc(i));
+ gsl_sum_levin_utrunc_accel(&pTable[0], pTable.size(), workspace,
+ &sum, &error);
+ if (fabs(error) >= fabs(sum * tolerance))
+ {
+ _log.error("series acceleration error: %.16g"
+ " (rel error: %.16g), terms_used = %d (%d given)",
+ fabs(error), fabs(error / sum),
+ workspace->terms_used, pTable.size());
+ }
+
+ gsl_sum_levin_utrunc_free(workspace);
+
+ return sum;
+}
+
+
+Real
+funcSum(boost::function<Real(unsigned int i)> f, size_t max_i, Real tolerance)
+{
+ const unsigned int CONVERGENCE_CHECK(4);
+
+ Real sum(0.0);
+ RealVector pTable;
+
+ const Real p_0(f(0));
+ if (p_0 == 0.0)
+ {
+ return 0.0;
+ }
+
+ pTable.push_back(p_0);
+ sum = p_0;
+
+ bool extrapolationNeeded(true);
+
+ unsigned int convergenceCounter(0);
+
+ RealVector::size_type i(1);
+ while(i < max_i)
+ {
+ const Real p_i(f(i));
+ pTable.push_back(p_i);
+ sum += p_i;
+
+ ++i;
+
+ if (fabs(sum) * tolerance >= fabs(p_i)) // '=' is important
+ {
+ ++convergenceCounter;
+ }
+ /*
+ // this screws it up; why?
+ else
+ {
+ convergenceCounter = 0;
+ }
+ */
+
+ if (convergenceCounter >= CONVERGENCE_CHECK)
+ {
+ extrapolationNeeded = false;
+ break;
+ }
+
+ }
+
+ if (extrapolationNeeded)
+ {
+ Real error;
+ gsl_sum_levin_utrunc_workspace*
+ workspace(gsl_sum_levin_utrunc_alloc(i));
+ gsl_sum_levin_utrunc_accel(&pTable[0], pTable.size(), workspace,
+ &sum, &error);
+ if (fabs(error) >= fabs(sum * tolerance * 10))
+ {
+ _log.error("series acceleration error: %.16g"
+ " (rel error: %.16g), terms_used = %d (%d given)",
+ fabs(error), fabs(error / sum),
+ workspace->terms_used, pTable.size());
+ }
+
+ gsl_sum_levin_utrunc_free(workspace);
+ }
+
+ return sum;
+}
diff --git a/ecell4/egfrd/funcSum.hpp b/ecell4/egfrd/funcSum.hpp
new file mode 100644
index 0000000..a5a1f0e
--- /dev/null
+++ b/ecell4/egfrd/funcSum.hpp
@@ -0,0 +1,20 @@
+#if !defined( __FUNCSUM_HPP )
+#define __FUNCSUM_HPP
+
+#include <boost/function.hpp>
+#include <cstddef>
+
+#include "Defs.hpp"
+
+static const Real TOLERANCE( 1e-8 );
+
+Real funcSum_all(boost::function<Real(unsigned int i)> f, std::size_t max_i);
+
+Real funcSum_all_accel(boost::function<Real(unsigned int i)> f,
+ std::size_t max_i, Real tolerance = TOLERANCE);
+
+Real funcSum(boost::function<Real(unsigned int i)> f,
+ std::size_t max_i, Real tolerance = TOLERANCE);
+
+
+#endif /* __FUNCSUM_HPP */
diff --git a/ecell4/egfrd/generator.hpp b/ecell4/egfrd/generator.hpp
new file mode 100644
index 0000000..432fe30
--- /dev/null
+++ b/ecell4/egfrd/generator.hpp
@@ -0,0 +1,555 @@
+#ifndef GENERATOR_HPP
+#define GENERATOR_HPP
+
+#include <cstddef>
+#include <stdexcept>
+#include <functional>
+
+#include <boost/utility/enable_if.hpp>
+#include <boost/call_traits.hpp>
+#include <boost/shared_ptr.hpp>
+#include <boost/optional.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/size_type.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/iterator_range.hpp>
+#include <boost/mpl/or.hpp>
+#include <boost/iterator/iterator_categories.hpp>
+#include <boost/iterator/iterator_traits.hpp>
+#include <boost/iterator/iterator_facade.hpp>
+#include <boost/iterator/is_readable_iterator.hpp>
+#include <boost/type_traits/is_same.hpp>
+#include <boost/type_traits/is_convertible.hpp>
+#include <boost/type_traits/remove_reference.hpp>
+#include <boost/type_traits/remove_const.hpp>
+#include "utils/range.hpp"
+#include "utils/reset.hpp"
+#include "utils/reference_or_instance.hpp"
+
+template<typename Tgen_>
+bool valid(Tgen_ const& t)
+{
+ return true;
+}
+
+
+template<typename Tgen_>
+std::size_t count(Tgen_ const& t)
+{
+ throw std::runtime_error("generation is not limited");
+}
+
+template<typename Tgen_, typename Tpred_>
+bool drop_while(Tgen_& gen, Tpred_& pred)
+{
+ do
+ {
+ if (!valid(gen))
+ return false;
+ } while (pred(gen()));
+ return true;
+}
+
+template<typename Tgen_, typename Tpred_>
+bool drop_until(Tgen_& gen, Tpred_& pred)
+{
+ do
+ {
+ if (!valid(gen))
+ return false;
+ } while (!pred(gen()));
+ return true;
+}
+
+template<typename Tgen_>
+bool cue(Tgen_& gen,
+ typename boost::call_traits<typename Tgen_::result_type>::param_type val)
+{
+ do
+ {
+ if (!valid(gen))
+ return false;
+ } while (val != gen());
+
+ return true;
+}
+
+template<typename Tretval_>
+struct abstract_generator
+{
+ typedef Tretval_ result_type;
+
+ virtual ~abstract_generator() {}
+
+ virtual Tretval_ operator()() = 0;
+};
+
+
+template<typename Tretval_>
+struct abstract_limited_generator: public abstract_generator<Tretval_>
+{
+ virtual ~abstract_limited_generator() {}
+
+ virtual std::size_t count() const
+ {
+ throw std::runtime_error("indetermined");
+ }
+
+ virtual bool valid() const = 0;
+
+ virtual Tretval_ operator()() = 0;
+};
+
+
+template<typename Tretval_>
+bool valid(abstract_limited_generator<Tretval_> const& gen)
+{
+ return gen.valid();
+}
+
+template<typename Tretval_>
+std::size_t count(abstract_limited_generator<Tretval_> const& gen)
+{
+ return gen.count();
+}
+
+template<typename Tgen_, typename Tpointer_>
+class ptr_generator
+{
+public:
+ typedef Tgen_ generator_type;
+ typedef Tpointer_ pointer_type;
+ typedef typename generator_type::result_type result_type;
+
+public:
+ ptr_generator(Tpointer_ const& impl): impl_(impl)
+ {
+ BOOST_ASSERT(&*impl_);
+ }
+
+ explicit ptr_generator(Tpointer_& impl): impl_(impl)
+ {
+ BOOST_ASSERT(&*impl_);
+ }
+
+ ptr_generator(ptr_generator const& that)
+ : impl_(const_cast<ptr_generator&>(that).impl_) {}
+
+ explicit ptr_generator(ptr_generator& that): impl_(that.impl_) {}
+
+ bool valid() const
+ {
+ return ::valid(*impl_);
+ }
+
+ std::size_t count() const
+ {
+ return ::count(*impl_);
+ }
+
+ result_type operator()()
+ {
+ return (*impl_)();
+ }
+
+ Tpointer_ const& ptr() const
+ {
+ return impl_;
+ }
+
+private:
+ ptr_generator const& operator=(ptr_generator const& rhs)
+ {
+ impl_ = rhs.impl_;
+ return *this;
+ }
+
+private:
+ Tpointer_ impl_;
+};
+
+template<typename Tgen, typename Tpointer>
+bool valid(ptr_generator<Tgen, Tpointer> const& gen)
+{
+ return gen.valid();
+}
+
+template<typename Tgen, typename Tpointer>
+bool count(ptr_generator<Tgen, Tpointer> const& gen)
+{
+ return gen.count();
+}
+
+
+template<typename Trange_,
+ typename Titer_ = typename boost::range_iterator<Trange_>::type,
+ typename Tresult_ = typename boost::iterator_reference<Titer_>::type,
+ bool Bra_ =
+ boost::is_convertible<
+ typename boost::iterator_category_to_traversal<
+ typename boost::BOOST_ITERATOR_CATEGORY<Titer_>::type
+ >::type,
+ boost::random_access_traversal_tag>::value>
+class range_generator: public abstract_limited_generator<Tresult_>
+{
+ template<typename Trange, typename Titer, typename Tresult, bool Bra>
+ friend bool valid(range_generator<Trange, Titer, Tresult, Bra> const& gen);
+ template<typename Trange, typename Titer, typename Tresult, bool Bra>
+ friend std::size_t count(range_generator<Trange, Titer, Tresult, Bra> const& gen);
+
+public:
+ typedef Titer_ range_iterator;
+ typedef Tresult_ result_type;
+
+public:
+ template<typename Tanother_range_>
+ range_generator(Tanother_range_ const& range)
+ : i_(boost::begin(range)), end_(boost::end(range)),
+ count_(::size(range)) {}
+
+ template<typename Tanother_range_>
+ range_generator(Tanother_range_& range)
+ : i_(boost::begin(range)), end_(boost::end(range)),
+ count_(::size(range)) {}
+
+ range_generator(range_iterator const& begin, range_iterator const& end)
+ : i_(begin), end_(end), count_(::size(std::make_pair(begin, end))) {}
+
+ virtual ~range_generator() {}
+
+ virtual result_type operator()()
+ {
+ --count_;
+ return *i_++;
+ }
+
+ virtual std::size_t count() const
+ {
+ return count_;
+ }
+
+ virtual bool valid() const
+ {
+ return i_ != end_;
+ }
+
+private:
+ range_iterator i_, end_;
+ std::size_t count_;
+};
+
+template<typename Trange_, typename Titer_, typename Tresult_>
+class range_generator<Trange_, Titer_, Tresult_, false>
+ : public abstract_limited_generator<Tresult_>
+{
+ template<typename Trange, typename Titer, typename Tresult, bool Bra>
+ friend bool valid(range_generator<Trange, Titer, Tresult, Bra> const& gen);
+ template<typename Trange, typename Titer, typename Tresult, bool Bra>
+ friend std::size_t count(range_generator<Trange, Titer, Tresult, Bra> const& gen);
+
+public:
+ typedef Titer_ range_iterator;
+ typedef Tresult_ result_type;
+
+public:
+ template<typename Tanother_range_>
+ range_generator(Tanother_range_ const& range)
+ : i_(boost::begin(range)), end_(boost::end(range)) {}
+
+ template<typename Tanother_range_>
+ range_generator(Tanother_range_& range)
+ : i_(boost::begin(range)), end_(boost::end(range)) {}
+
+ range_generator(range_iterator const& begin, range_iterator const& end)
+ : i_(begin), end_(end) {}
+
+ template<typename Tanother_range_>
+ range_generator(Tanother_range_ const& range, std::size_t count)
+ : i_(boost::begin(range)), end_(boost::end(range)),
+ count_(count) {}
+
+ template<typename Tanother_range_>
+ range_generator(Tanother_range_& range, std::size_t count)
+ : i_(boost::begin(range)), end_(boost::end(range)),
+ count_(count) {}
+
+ range_generator(range_iterator const& begin, range_iterator const& end,
+ std::size_t count)
+ : i_(begin), end_(end), count_(count) {}
+
+ virtual ~range_generator() {}
+
+ virtual result_type operator()()
+ {
+ if (count_.is_initialized())
+ {
+ --boost::get(count_);
+ }
+ return *i_++;
+ }
+
+ virtual std::size_t count() const
+ {
+ if (count_.is_initialized())
+ {
+ return boost::get(count_);
+ }
+ throw std::runtime_error("count not given through the constructor");
+ }
+
+ virtual bool valid() const
+ {
+ return i_ != end_;
+ }
+
+private:
+ range_iterator i_, end_;
+ boost::optional<std::size_t> count_;
+};
+
+template<bool, typename T_>
+inline abstract_limited_generator<typename boost::iterator_reference<typename boost::range_iterator<T_>::type>::type >*
+make_range_generator(T_& range)
+{
+ return new range_generator<T_, typename boost::range_iterator<T_>::type, typename boost::iterator_reference<typename boost::range_iterator<T_>::type>::type>(range);
+}
+
+template<typename Tresult_, typename T_>
+inline abstract_limited_generator<Tresult_>*
+make_range_generator(T_& range)
+{
+ return new range_generator<T_, typename boost::range_iterator<T_>::type, Tresult_>(range);
+}
+
+template<bool, typename T_>
+inline abstract_limited_generator<typename boost::iterator_reference<typename boost::range_const_iterator<T_>::type>::type >*
+make_range_generator(T_ const& range)
+{
+ return new range_generator<T_, typename boost::range_const_iterator<T_>::type, typename boost::iterator_reference<typename boost::range_const_iterator<T_>::type>::type>(range);
+}
+
+template<typename Tresult_, typename T_>
+inline abstract_limited_generator<Tresult_>*
+make_range_generator(T_ const& range)
+{
+ return new range_generator<T_, typename boost::range_const_iterator<T_>::type, Tresult_>(range);
+}
+
+template<typename Tgen_, typename Tfun_, typename Tpointer_ = Tgen_*>
+struct transform_generator: public abstract_limited_generator<typename Tfun_::result_type>
+{
+ typedef Tgen_ generator_type;
+ typedef Tpointer_ pointer_type;
+ typedef typename boost::remove_reference<Tfun_>::type transformer_type;
+ typedef typename transformer_type::result_type result_type;
+
+ virtual ~transform_generator() {}
+
+ virtual std::size_t count() const
+ {
+ return ::count(*gen_);
+ }
+
+ virtual bool valid() const
+ {
+ return ::valid(*gen_);
+ }
+
+ virtual result_type operator()()
+ {
+ return fun_((*gen_)());
+ }
+
+ transformer_type const& functor() const
+ {
+ return fun_;
+ }
+
+ transformer_type& functor()
+ {
+ return fun_;
+ }
+
+ transform_generator(Tgen_* gen,
+ typename boost::call_traits<Tfun_>::param_type fun)
+ : gen_(gen), fun_(fun) {}
+
+public:
+ Tfun_ fun_;
+ Tpointer_ gen_;
+};
+
+template<typename Tgen_, typename Tfun_>
+inline transform_generator<Tgen_, Tfun_, boost::shared_ptr<Tgen_> >
+make_transform_generator(Tgen_* gen, Tfun_ const& fun)
+{
+ return transform_generator<Tgen_, Tfun_, boost::shared_ptr<Tgen_> >(gen, fun);
+}
+
+template<typename Tgen1_, typename Tgen2_,
+ bool Bvalid_ = boost::is_same<
+ typename Tgen1_::result_type,
+ typename Tgen2_::result_type>::value >
+struct chained_generator
+{
+ struct two_generators_return_different_types;
+ enum { _ = sizeof(two_generators_return_different_types) };
+};
+
+template<typename Tgen1_, typename Tgen2_>
+struct chained_generator<Tgen1_, Tgen2_, true>
+ : abstract_limited_generator<typename Tgen1_::result_type>
+{
+ typedef Tgen1_ first_generator_type;
+ typedef Tgen2_ second_generator_type;
+ typedef typename Tgen1_::result_type result_type;
+
+ virtual ~chained_generator() {}
+
+ chained_generator(Tgen1_& gen1, Tgen2_& gen2)
+ : gen1_(gen1), gen2_(gen2) {}
+
+ virtual std::size_t count() const
+ {
+ return ::count(gen1_) + ::count(gen2_);
+ }
+
+ virtual bool valid() const
+ {
+ return ::valid(gen1_) || ::valid(gen2_);
+ }
+
+ virtual result_type operator()()
+ {
+ if (::valid(gen1_))
+ return gen1_();
+ return gen2_();
+ }
+
+private:
+ Tgen1_& gen1_;
+ Tgen2_& gen2_;
+};
+
+template<typename Tgen1, typename Tgen2>
+bool valid(chained_generator<Tgen1, Tgen2, true> const& gen)
+{
+ return gen.valid();
+}
+
+template<typename Tgen_, typename Tpointer_ = Tgen_*>
+class generator_iterator:
+ public boost::iterator_facade<
+ generator_iterator<Tgen_, Tpointer_>,
+ typename boost::remove_reference<typename Tgen_::result_type>::type,
+ boost::single_pass_traversal_tag,
+ typename Tgen_::result_type>
+{
+ typedef boost::iterator_facade<
+ generator_iterator<Tgen_, Tpointer_>,
+ typename boost::remove_reference<typename Tgen_::result_type>::type,
+ boost::single_pass_traversal_tag,
+ typename Tgen_::result_type> base_type;
+
+public:
+ typedef Tgen_ generator_type;
+ typedef Tpointer_ pointer_type;
+ typedef typename generator_type::result_type reference;
+
+public:
+ generator_iterator(): gen_(), advanced_(false) {}
+
+ generator_iterator(Tpointer_ const& gen)
+ : gen_(valid(*gen) ? gen: Tpointer_()),
+ advanced_(false) {}
+
+ void fetch()
+ {
+ if (gen_ && !advanced_)
+ {
+ if (valid(*gen_))
+ {
+ last_ = (*gen_)();
+ }
+ else
+ {
+ ::reset(gen_);
+ last_.reset();
+ }
+ advanced_ = true;
+ }
+ }
+
+ void increment()
+ {
+ fetch();
+ advanced_ = false;
+ }
+
+ reference dereference() const
+ {
+ const_cast<generator_iterator*>(this)->fetch();
+ return last_.get();
+ }
+
+ bool equal(generator_iterator const& rhs) const
+ {
+ const_cast<generator_iterator*>(this)->fetch();
+ return (!gen_ && !rhs.gen_) || (gen_ && rhs.gen_ && *gen_ == *rhs.gen_);
+ }
+
+ typename base_type::difference_type distance_to(
+ generator_iterator const& rhs) const
+ {
+ return (gen_ ? ::count(*gen_): 0) - (rhs.gen_ ? ::count(*rhs.gen_): 0);
+ }
+
+protected:
+ Tpointer_ gen_;
+ bool advanced_;
+ boost::optional<reference> last_;
+};
+
+template<typename Tgen_, typename Tpointer_>
+class generator_range
+{
+ template<typename T_> friend typename std::iterator_traits<T_>::difference_type std::distance(T_, T_);
+
+public:
+ typedef Tgen_ generator_type;
+ typedef typename boost::remove_reference<typename generator_type::result_type>::type value_type;
+ typedef typename generator_type::result_type reference;
+ typedef const reference const_reference;
+
+ typedef generator_iterator<Tgen_, Tpointer_> iterator;
+ typedef iterator const_iterator;
+
+public:
+ iterator begin() const
+ {
+ return iterator(gen_);
+ }
+
+ iterator end() const
+ {
+ return iterator();
+ }
+
+ generator_range(Tpointer_ const& gen): gen_(gen) {}
+
+private:
+ Tpointer_ gen_;
+};
+
+template<typename Tgen, typename Tpointer>
+inline generator_range<Tgen, Tpointer>
+make_generator_range(Tpointer const& gen)
+{
+ return generator_range<Tgen, Tpointer>(gen);
+}
+
+#endif /* GENERATOR_HPP */
diff --git a/ecell4/egfrd/geometry.hpp b/ecell4/egfrd/geometry.hpp
new file mode 100644
index 0000000..cb09947
--- /dev/null
+++ b/ecell4/egfrd/geometry.hpp
@@ -0,0 +1,234 @@
+#ifndef GEOMETRY_HPP
+#define GEOMETRY_HPP
+
+#include <boost/type_traits/is_arithmetic.hpp>
+#include <boost/utility/enable_if.hpp>
+#include <boost/mpl/and.hpp>
+#include "linear_algebra.hpp"
+
+template< typename T1_, typename T2_ >
+inline typename element_type_of< T1_ >::type distance(
+ T1_ const& p1, T2_ const p2,
+ typename boost::enable_if<
+ typename boost::mpl::and_<
+ is_vector3<T1_>,
+ is_vector3<T2_> > >::type* = 0)
+{
+ return std::sqrt(
+ pow_2( p1[0] - p2[0] )
+ + pow_2( p1[1] - p2[1] )
+ + pow_2( p1[2] - p2[2] ) );
+}
+
+template<typename T_>
+inline typename element_type_of<T_>::type distance(T_ const& p1, T_ const& p2)
+{
+ return distance(p1, p2, (void*)0);
+}
+
+template<typename T_>
+inline T_ normalize(T_ const& p)
+{
+ return divide(p, length(p));
+}
+
+template<typename T_>
+inline T_ normalize(T_ const& p,
+ typename element_type_of< T_ >::type const& r)
+{
+ return multiply(p, r / length(p));
+}
+
+
+/**
+ * Transpose the position pos1 so that it can be used with another
+ * position pos2.
+ *
+ * pos1 is transposed into one of mirror images of the cyclic boundary
+ * condition so that the distance between pos1 and pos2 is smallest.
+ *
+ * Both of given pos1 and pos2 must be within the cyclic boundary. However,
+ * note that the returned transposed pos1 may not be within the cyclic boundary.
+ */
+template<typename T_>
+inline T_ periodic_transpose(T_ const& p0, T_ const& p1, T_ const& world_size, typename boost::enable_if<is_scalar<T_> >::type*)
+{
+ const T_ diff(p1 - p0), half(world_size / 2);
+ if (diff > half)
+ {
+ return p0 + world_size;
+ }
+ else if (diff < -half)
+ {
+ return p0 - world_size;
+ }
+ else
+ {
+ return p0;
+ }
+}
+
+template<typename T_>
+inline T_ periodic_transpose(T_ const& p0, T_ const& p1, typename element_type_of<T_>::type const& world_size, typename boost::enable_if<is_vector3<T_> >::type*)
+{
+ T_ retval;
+ retval[0] = periodic_transpose(p0[0], p1[0], world_size, (void*)0);
+ retval[1] = periodic_transpose(p0[1], p1[1], world_size, (void*)0);
+ retval[2] = periodic_transpose(p0[2], p1[2], world_size, (void*)0);
+ return retval;
+}
+
+template<typename T_>
+inline T_ periodic_transpose(T_ const& p0, T_ const& p1, T_ const& edge_lengths, typename boost::enable_if<is_vector3<T_> >::type*)
+{
+ T_ retval;
+ retval[0] = periodic_transpose(p0[0], p1[0], edge_lengths[0], (void*)0);
+ retval[1] = periodic_transpose(p0[1], p1[1], edge_lengths[1], (void*)0);
+ retval[2] = periodic_transpose(p0[2], p1[2], edge_lengths[2], (void*)0);
+ return retval;
+}
+
+template<typename T1_, typename T2_>
+inline T1_ periodic_transpose(T1_ const& p0, T1_ const& p1, T2_ const& world_size)
+{
+ return periodic_transpose(p0, p1, world_size, (void*)0);
+}
+
+template<typename T_>
+inline T_ apply_boundary(T_ const& p1, T_ const& world_size, typename boost::enable_if<is_scalar<T_> >::type*)
+{
+ return modulo(p1, world_size);
+}
+
+template<typename T_>
+inline T_ apply_boundary(T_ const& p1,
+ typename element_type_of<T_>::type const& world_size,
+ typename boost::enable_if<is_vector3<T_> >::type*)
+{
+ return modulo(p1, world_size);
+}
+
+template<typename T1_, typename T2_>
+inline T1_ apply_boundary(T1_ const& p1, T2_ const& edge_lengths, typename boost::enable_if<typename boost::mpl::and_<is_vector3<T1_>, is_vector3<T2_> > >::type*)
+{
+ return modulo(p1, edge_lengths);
+}
+
+template<typename T1_, typename T2_>
+inline T1_ apply_boundary(T1_ const& p1, T2_ const& world_size)
+{
+ return apply_boundary(p1, world_size, (void*)0);
+}
+
+template<typename T1_, typename T2_>
+inline typename element_type_of<T1_>::type distance_cyclic(
+ T1_ const& p1, T2_ const& p2,
+ typename element_type_of<T1_>::type const& world_size,
+ typename boost::enable_if<
+ typename boost::mpl::and_<
+ is_vector3<T1_>,
+ is_vector3<T2_> > >::type* = 0)
+{
+ return distance(p1, periodic_transpose(p2, p1, world_size));
+}
+
+template<typename T1_, typename T2_, typename T3_>
+inline typename element_type_of<T1_>::type distance_cyclic(
+ T1_ const& p1, T2_ const& p2, T3_ const& edge_lengths,
+ typename boost::enable_if<
+ typename boost::mpl::and_<
+ is_vector3<T1_>,
+ is_vector3<T2_>,
+ is_vector3<T3_> > >::type* = 0)
+{
+ return distance(p1, periodic_transpose(p2, p1, edge_lengths));
+}
+
+template<typename T_>
+inline typename element_type_of<T_>::type
+distance_cyclic(T_ const& p1, T_ const& p2,
+ typename element_type_of<T_>::type const& world_size)
+{
+ return distance_cyclic(p1, p2, world_size, (void*)0);
+}
+
+template<typename T>
+inline T spherical_to_cartesian(T const& s)
+{
+ typename element_type_of<T>::type const sintheta(std::sin(s[1]));
+ T retval;
+ retval[0] = s[0] * std::cos(s[2]) * sintheta;
+ retval[1] = s[0] * std::sin(s[2]) * sintheta;
+ retval[2] = s[0] * std::cos(s[1]);
+ return retval;
+}
+
+template<typename T1, typename T2>
+inline T1 rotate_vector(T1 const& v, T2 const& axis, double angle)
+{
+ double const c(std::cos(angle)), s(std::sin(angle)), cc(1. - c);
+ double const mat[3][3] = {
+ {
+ c + cc * axis[0] * axis[0],
+ cc * axis[0] * axis[1] - axis[2] * s,
+ cc * axis[0] * axis[2] + axis[1] * s
+ },
+ {
+ cc * axis[0] * axis[1] + axis[2] * s,
+ c + cc * axis[1] * axis[1],
+ cc * axis[1] * axis[2] - axis[0] * s
+ },
+ {
+ cc * axis[0] * axis[2] - axis[1] * s,
+ cc * axis[1] * axis[2] + axis[0] * s,
+ c + cc * axis[2] * axis[2]
+ }
+ };
+
+ return multiply(mat, v);
+}
+
+// reflect
+template<typename coordT>
+coordT reflect_plane(const coordT& begin, const coordT& end,
+ const coordT& normal, const coordT& plane)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+// assert(std::abs(length(normal) - 1.0) < 1e-12);
+ const valueT norm_b = dot_product((begin - plane), normal);
+ const valueT norm_e = dot_product((end - plane), normal);
+ if(norm_b == 0.0)
+ {
+ throw std::invalid_argument("reflection: begin is on the plane");
+ }
+ else if(norm_b * norm_e > 0.0 && std::abs(norm_e) < 1e-10)
+ {
+ return (begin * 1e-10) + (end * (1.0 - 1e-10));
+ }
+ else if(norm_b * norm_e < 0.0 && std::abs(norm_e) < 1e-10)
+ {
+ return begin * 1e-10 + (end - (normal * (norm_e * 2.0))) * (1. - 1e-10);
+ }
+ else if(norm_b * norm_e > 0.0)
+ {
+ return end;
+ }
+ else
+ {
+ return end - (normal * (norm_e * 2.0));
+ }
+}
+
+template<typename coordT>
+inline typename element_type_of<coordT>::type
+angle(const coordT& lhs, const coordT& rhs)
+{
+ typedef typename element_type_of<coordT>::type valueT;
+ const valueT lensq_l = length_sq(lhs);
+ const valueT lensq_r = length_sq(rhs);
+ const valueT inner = dot_product(lhs, rhs);
+ return acos(inner / std::sqrt(lensq_l * lensq_r));
+}
+
+
+#endif /* GEOMETRY_HPP */
diff --git a/ecell4/egfrd/legacy/BDSimulator.hpp b/ecell4/egfrd/legacy/BDSimulator.hpp
new file mode 100644
index 0000000..63c5bd5
--- /dev/null
+++ b/ecell4/egfrd/legacy/BDSimulator.hpp
@@ -0,0 +1,125 @@
+#ifndef BD_SIMULATOR_HPP
+#define BD_SIMULATOR_HPP
+
+#include <algorithm>
+#include <limits>
+#include <boost/foreach.hpp>
+#include "BDPropagator.hpp"
+#include "World.hpp"
+#include "ParticleSimulator.hpp"
+#include "utils/pair.hpp"
+
+template<typename Tworld_>
+struct BDSimulatorTraitsBase: public ParticleSimulatorTraitsBase<Tworld_>
+{
+};
+
+template<typename Ttraits_>
+class BDSimulator: public ParticleSimulator<Ttraits_>
+{
+public:
+ typedef Ttraits_ traits_type;
+ typedef ParticleSimulator<Ttraits_> base_type;
+ typedef typename traits_type::world_type world_type;
+ typedef typename world_type::traits_type::rng_type rng_type;
+ typedef typename world_type::species_id_type species_id_type;
+ typedef typename world_type::species_info_type species_info_type;
+ typedef typename traits_type::time_type time_type;
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef typename traits_type::reaction_rule_type reaction_rule_type;
+ typedef typename traits_type::rate_type rate_type;
+ typedef typename traits_type::reaction_record_type reaction_record_type;
+ typedef typename traits_type::reaction_recorder_type
+ reaction_recorder_type;
+
+public:
+ Real const& dt_factor()
+ {
+ return dt_factor_;
+ }
+
+ virtual ~BDSimulator() {}
+
+ BDSimulator(boost::shared_ptr<world_type> world,
+ boost::shared_ptr<network_rules_type const> network_rules,
+ rng_type& rng, Real dt_factor = 1.,
+ int dissociation_retry_moves = 1)
+ : base_type(world, network_rules, rng),
+ dt_factor_(dt_factor), num_retries_(dissociation_retry_moves)
+ {
+ calculate_dt();
+ }
+
+ virtual void calculate_dt()
+ {
+ base_type::dt_ = dt_factor_ * determine_dt(*base_type::world_);
+ LOG_DEBUG(("dt=%f", base_type::dt_));
+ }
+
+ virtual void step()
+ {
+ _step(base_type::dt_);
+ }
+
+ virtual bool step(time_type upto)
+ {
+ time_type const lt(upto - base_type::t_);
+ if (lt <= 0.)
+ return false;
+ if (base_type::dt_ < lt)
+ {
+ _step(base_type::dt_);
+ }
+ else
+ {
+ _step(lt);
+ base_type::t_ = upto;
+ }
+ return true;
+ }
+
+ static Real determine_dt(world_type const& world)
+ {
+ Real D_max(0.), radius_min(std::numeric_limits<Real>::max());
+
+ BOOST_FOREACH(species_info_type s, world.get_species())
+ {
+ if (D_max < s.D)
+ D_max = s.D;
+ if (radius_min > s.radius)
+ radius_min = s.radius;
+ }
+ return gsl_pow_2(radius_min * 2) / (D_max * 2);
+ }
+
+protected:
+ void _step(time_type dt)
+ {
+ {
+ BDPropagator<traits_type> propagator(
+ *base_type::world_,
+ *base_type::network_rules_,
+ base_type::rng_,
+ dt, num_retries_,
+ base_type::rrec_.get(), 0,
+ make_select_first_range(base_type::world_->
+ get_particles_range()));
+ while (propagator());
+ LOG_DEBUG(("%d: t=%lg, dt=%lg", base_type::num_steps_,
+ base_type::t_, dt));
+ }
+ ++base_type::num_steps_;
+ base_type::t_ += dt;
+ }
+
+private:
+ Real const dt_factor_;
+ int const num_retries_;
+ static Logger& log_;
+};
+
+template<typename Ttraits_>
+Logger& BDSimulator<Ttraits_>::log_(Logger::get_logger("BDSimulator"));
+
+
+#endif /* BD_SIMULATOR_HPP */
diff --git a/ecell4/egfrd/legacy/BasicNetworkRulesImpl.cpp b/ecell4/egfrd/legacy/BasicNetworkRulesImpl.cpp
new file mode 100644
index 0000000..b80c7ce
--- /dev/null
+++ b/ecell4/egfrd/legacy/BasicNetworkRulesImpl.cpp
@@ -0,0 +1,59 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include <boost/lexical_cast.hpp>
+#include "utils/range_support.hpp"
+#include "exceptions.hpp"
+#include "generator.hpp"
+#include "BasicNetworkRulesImpl.hpp"
+
+BasicNetworkRulesImpl::~BasicNetworkRulesImpl()
+{
+}
+
+BasicNetworkRulesImpl::BasicNetworkRulesImpl()
+ : serial_(0)
+{
+}
+
+BasicNetworkRulesImpl::identifier_type
+BasicNetworkRulesImpl::add_reaction_rule(ReactionRule const& r)
+{
+ std::pair<BasicNetworkRulesImpl::reaction_rule_set::iterator, bool>
+ res(reaction_rules_map_[r.get_reactants()].insert(r));
+ if (!res.second)
+ throw already_exists(boost::lexical_cast<std::string>(r));
+
+ (*res.first).set_id(serial_++);
+ return (*res.first).id();
+}
+
+void BasicNetworkRulesImpl::remove_reaction_rule(ReactionRule const& r)
+{
+ reaction_rules_map_[r.get_reactants()].erase(r);
+}
+
+BasicNetworkRulesImpl::reaction_rule_generator*
+BasicNetworkRulesImpl::query_reaction_rule(SpeciesTypeID const& r1) const
+{
+ reaction_rules_map::const_iterator i(
+ reaction_rules_map_.find(ReactionRule::Reactants(r1)));
+ if (i == reaction_rules_map_.end())
+ {
+ return 0;
+ }
+ return make_range_generator<ReactionRule>((*i).second);
+}
+
+BasicNetworkRulesImpl::reaction_rule_generator*
+BasicNetworkRulesImpl::query_reaction_rule(SpeciesTypeID const& r1, SpeciesTypeID const& r2) const
+{
+ reaction_rules_map::const_iterator i(
+ reaction_rules_map_.find(ReactionRule::Reactants(r1, r2)));
+ if (i == reaction_rules_map_.end())
+ {
+ return 0;
+ }
+ return make_range_generator<ReactionRule>((*i).second);
+}
diff --git a/ecell4/egfrd/legacy/BasicNetworkRulesImpl.hpp b/ecell4/egfrd/legacy/BasicNetworkRulesImpl.hpp
new file mode 100644
index 0000000..be7492c
--- /dev/null
+++ b/ecell4/egfrd/legacy/BasicNetworkRulesImpl.hpp
@@ -0,0 +1,33 @@
+#ifndef BASIC_NETWORK_RULES_IMPL_HPP
+#define BASIC_NETWORK_RULES_IMPL_HPP
+
+#include <map>
+#include <set>
+
+#include "NetworkRules.hpp"
+#include "ReactionRule.hpp"
+
+class BasicNetworkRulesImpl: public NetworkRules
+{
+ typedef std::set<ReactionRule> reaction_rule_set;
+ typedef std::map<ReactionRule::Reactants, reaction_rule_set> reaction_rules_map;
+ typedef ReactionRule::identifier_type identifier_type;
+
+public:
+ virtual identifier_type add_reaction_rule(ReactionRule const&);
+ virtual void remove_reaction_rule(ReactionRule const&);
+
+ virtual reaction_rule_generator* query_reaction_rule(SpeciesTypeID const& r1) const;
+
+ virtual reaction_rule_generator* query_reaction_rule(SpeciesTypeID const& r1, SpeciesTypeID const& r2) const;
+
+ virtual ~BasicNetworkRulesImpl();
+
+ BasicNetworkRulesImpl();
+
+private:
+ reaction_rules_map reaction_rules_map_;
+ identifier_type serial_;
+};
+
+#endif /* BASIC_NETWORK_RULES_IMPL_HPP */
diff --git a/ecell4/egfrd/legacy/BasicReactionRecorderImpl.hpp b/ecell4/egfrd/legacy/BasicReactionRecorderImpl.hpp
new file mode 100644
index 0000000..c3c14a2
--- /dev/null
+++ b/ecell4/egfrd/legacy/BasicReactionRecorderImpl.hpp
@@ -0,0 +1,24 @@
+#ifndef BASIC_REACTION_RECORDER_IMPL_HPP
+#define BASIC_REACTION_RECORDER_IMPL_HPP
+
+#include <vector>
+#include "ReactionRecorder.hpp"
+
+template<typename Trr_>
+class BasicReactionRecorderImpl: public ReactionRecorder<Trr_>
+{
+public:
+ typedef Trr_ reaction_record_type;
+
+public:
+ virtual void operator()(reaction_record_type const& rec)
+ {
+ records_.push_back(rec);
+ }
+
+
+protected:
+ std::vector<reaction_record_type> records_;
+};
+
+#endif /* BASIC_REACTION_RECORDER_IMPL_HPP */
diff --git a/ecell4/egfrd/legacy/Box.hpp b/ecell4/egfrd/legacy/Box.hpp
new file mode 100644
index 0000000..beca6f7
--- /dev/null
+++ b/ecell4/egfrd/legacy/Box.hpp
@@ -0,0 +1,369 @@
+#ifndef BOX_HPP
+#define BOX_HPP
+
+#include <boost/array.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/multi_array.hpp>
+#include <utility>
+#include <algorithm>
+#include "utils/array_helper.hpp"
+#include "Shape.hpp"
+#include "linear_algebra.hpp"
+
+class Box;
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const Box& v);
+
+class Box
+{
+public:
+ /*
+ typedef T_ value_type;
+ typedef Vector3<T_> position_type;
+ typedef T_ length_type;
+ */
+ typedef ecell4::Position3 position_type;
+ typedef position_type::value_type value_type;
+ typedef position_type::value_type length_type;
+
+public:
+ Box(position_type const& position = position_type())
+ : position_(position),
+ units_(array_gen(
+ create_vector<position_type>(1., 0., 0.),
+ create_vector<position_type>(0., 1., 0.),
+ create_vector<position_type>(0., 0., 1.))),
+ half_extent_(array_gen<length_type>(0.5, 0.5, 0.5)) {}
+
+ template<typename Tarray_>
+ Box(position_type const& position, Tarray_ const& half_extent)
+ : position_(position),
+ units_(array_gen(
+ create_vector<position_type>(1., 0., 0.),
+ create_vector<position_type>(0., 1., 0.),
+ create_vector<position_type>(0., 0., 1.)))
+ {
+ std::copy(boost::begin(half_extent), boost::end(half_extent),
+ boost::begin(half_extent_));
+ }
+
+ template<typename Tarray1, typename Tarray2>
+ Box(position_type const& position,
+ Tarray1 const& units, Tarray2 const& half_extent)
+ : position_(position)
+ {
+ std::copy(boost::begin(units), boost::end(units),
+ boost::begin(units_));
+ std::copy(boost::begin(half_extent), boost::end(half_extent),
+ boost::begin(half_extent_));
+ }
+
+ template<typename Tarray_>
+ Box(position_type const& position,
+ position_type const& vx,
+ position_type const& vy,
+ position_type const& vz,
+ Tarray_ const& half_extent = array_gen<length_type>(0.5, 0.5, 0.5))
+ : position_(position), units_(array_gen(vx, vy, vz))
+ {
+ std::copy(boost::begin(half_extent), boost::end(half_extent),
+ boost::begin(half_extent_));
+ }
+
+ Box(position_type const& position,
+ position_type const& vx,
+ position_type const& vy,
+ position_type const& vz,
+ length_type const& half_lx,
+ length_type const& half_ly,
+ length_type const& half_lz)
+ : position_(position), units_(array_gen(vx, vy, vz)),
+ half_extent_(array_gen<length_type>(half_lx, half_ly, half_lz)) {}
+
+ position_type const& position() const
+ {
+ return position_;
+ }
+
+ position_type& position()
+ {
+ return position_;
+ }
+
+ position_type const& unit_x() const
+ {
+ return units_[0];
+ }
+
+ position_type& unit_x()
+ {
+ return units_[0];
+ }
+
+ position_type const& unit_y() const
+ {
+ return units_[1];
+ }
+
+ position_type& unit_y()
+ {
+ return units_[1];
+ }
+
+ position_type const& unit_z() const
+ {
+ return units_[2];
+ }
+
+ position_type& unit_z()
+ {
+ return units_[2];
+ }
+
+ boost::array<position_type, 3> const& units() const
+ {
+ return units_;
+ }
+
+ boost::array<position_type, 3>& units()
+ {
+ return units_;
+ }
+
+ length_type const Lx() const
+ {
+ return 2 * half_extent_[0];
+ }
+
+ length_type Lx()
+ {
+ return 2 * half_extent_[0];
+ }
+
+ length_type const Ly() const
+ {
+ return 2 * half_extent_[1];
+ }
+
+ length_type Ly()
+ {
+ return 2 * half_extent_[1];
+ }
+
+ length_type const Lz() const
+ {
+ return 2 * half_extent_[2];
+ }
+
+ length_type Lz()
+ {
+ return 2 * half_extent_[2];
+ }
+
+ boost::array<length_type, 3> const& half_extent() const
+ {
+ return half_extent_;
+ }
+
+ boost::array<length_type, 3>& half_extent()
+ {
+ return half_extent_;
+ }
+
+ bool operator==(const Box& rhs) const
+ {
+ return position_ == rhs.position_ && units_ == rhs.units_ &&
+ half_extent_ == rhs.half_extent_;
+ }
+
+ bool operator!=(const Box& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ std::string show(int precision)
+ {
+ std::ostringstream strm;
+ strm.precision(precision);
+ strm << *this;
+ return strm.str();
+ }
+
+protected:
+ // Middle of box.
+ position_type position_;
+ boost::array<position_type, 3> units_;
+ // Extent: for a box of 2 by 2 by 2, half_extent is 1 by 1 by 1.
+ boost::array<length_type, 3> half_extent_;
+};
+
+
+inline boost::array<Box::length_type, 3>
+to_internal(Box const& obj, Box::position_type const& pos)
+{
+ // Return pos relative to position of box.
+ typedef Box::position_type position_type;
+ position_type pos_vector(subtract(pos, obj.position()));
+
+ return array_gen<Box::length_type>(
+ dot_product(pos_vector, obj.unit_x()),
+ dot_product(pos_vector, obj.unit_y()),
+ dot_product(pos_vector, obj.unit_z()));
+}
+
+
+inline std::pair<Box::position_type,
+ Box::length_type>
+projected_point(Box const& obj, typename Box::position_type const& pos)
+{
+ // Todo. If we ever need it.
+ // The projection of a point on a box.
+ return std::make_pair(typename Box::position_type(),
+ typename Box::length_type());
+}
+
+
+inline Box::length_type
+distance(Box const& obj, typename Box::position_type const& pos)
+{
+ typedef Box::length_type length_type;
+ boost::array<length_type, 3> x_y_z(to_internal(obj, pos));
+ boost::array<length_type, 3> dx_dy_dz(subtract(abs(x_y_z), obj.half_extent()));
+
+ if (dx_dy_dz[0] > 0)
+ {
+ if (dx_dy_dz[1] > 0)
+ {
+ if (dx_dy_dz[2] > 0)
+ {
+ // Far away from box.
+ return length(dx_dy_dz);
+ }
+ else
+ {
+ return length(array_slice<0, 2>(dx_dy_dz));
+ }
+ }
+ else
+ {
+ if (dx_dy_dz[2] > 0)
+ {
+ return std::sqrt(gsl_pow_2(dx_dy_dz[0]) + gsl_pow_2(dx_dy_dz[2]));
+ }
+ else
+ {
+ return dx_dy_dz[0];
+ }
+ }
+ }
+ else
+ {
+ if (dx_dy_dz[1] > 0)
+ {
+ if (dx_dy_dz[2] > 0)
+ {
+ return length(array_slice<1, 3>(dx_dy_dz));
+ }
+ else
+ {
+ return dx_dy_dz[1];
+ }
+ }
+ else
+ {
+ if (dx_dy_dz[2] > 0)
+ {
+ return dx_dy_dz[2];
+ }
+ else
+ {
+ // Inside box.
+ return std::max(std::max(dx_dy_dz[0], dx_dy_dz[1]), dx_dy_dz[2]);
+ }
+ }
+ }
+}
+
+template<typename Trng>
+inline Box::position_type
+random_position(Box const& shape, Trng& rng)
+{
+ boost::const_multi_array_ref<Box::length_type, 2> mat(&shape.units()[0][0], boost::extents[3][3]);
+ // -1 < rng() < 1. See for example CuboidalRegion.hpp.
+ return add(
+ shape.position(),
+ multiply(
+ create_vector<Box::position_type>(
+ shape.half_extent()[0] * rng(),
+ shape.half_extent()[1] * rng(),
+ shape.half_extent()[2] * rng()),
+ mat));
+}
+
+
+inline Box const& shape(Box const& shape)
+{
+ return shape;
+}
+
+
+inline Box& shape(Box& shape)
+{
+ return shape;
+}
+
+template<>
+struct is_shape<Box>: public boost::mpl::true_ {};
+
+template<>
+struct shape_position_type<Box>
+{
+ typedef Box::position_type type;
+};
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const Box& v)
+{
+ strm << "{" << v.position() << ", " << v.unit_x() << ", " << v.unit_y() << ", " << v.unit_z() << "," << v.Lx() << ", " << v.Ly() << ", " << v.Lz() << "}";
+ return strm;
+}
+
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<>
+struct hash<Box>
+{
+ typedef Box argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<typename argument_type::position_type>()(val.position()) ^
+ hash<typename argument_type::position_type>()(val.unit_x()) ^
+ hash<typename argument_type::position_type>()(val.unit_y()) ^
+ hash<typename argument_type::position_type>()(val.unit_z()) ^
+ hash<typename argument_type::length_type>()(val.half_extent()[0]) ^
+ hash<typename argument_type::length_type>()(val.half_extent()[1]) ^
+ hash<typename argument_type::length_type>()(val.half_extent()[2]);
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+#endif /* BOX_HPP */
diff --git a/ecell4/egfrd/legacy/CuboidalRegion.hpp b/ecell4/egfrd/legacy/CuboidalRegion.hpp
new file mode 100644
index 0000000..6572fcf
--- /dev/null
+++ b/ecell4/egfrd/legacy/CuboidalRegion.hpp
@@ -0,0 +1,62 @@
+#ifndef CUBOIDAL_REGION_HPP
+#define CUBOIDAL_REGION_HPP
+
+#include <boost/bind.hpp>
+#include "Region.hpp"
+#include "Box.hpp"
+
+template<typename Ttraits_>
+class CuboidalRegion
+ : public BasicRegionImpl<Ttraits_, Box >
+{
+public:
+ typedef BasicRegionImpl<Ttraits_, Box> base_type;
+ typedef typename base_type::traits_type traits_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::shape_type shape_type;
+ typedef typename base_type::rng_type rng_type;
+ typedef typename base_type::position_type position_type;
+ typedef typename base_type::length_type length_type;
+
+ identifier_type const& id() const
+ {
+ return base_type::id_;
+ }
+
+ virtual position_type random_position(rng_type& rng) const
+ {
+ return ::random_position(base_type::shape(),
+ boost::bind(&rng_type::uniform, rng, -1., 1.));
+ }
+
+ virtual position_type random_vector(length_type const& r, rng_type& rng) const
+ {
+ return normalize(
+ create_vector<position_type>(
+ rng.uniform(-1., 1.),
+ rng.uniform(-1., 1.),
+ rng.uniform(-1., 1.)),
+ r);
+ }
+
+ virtual position_type bd_displacement(length_type const& sigma, rng_type& rng) const
+ {
+ return create_vector<position_type>(
+ rng.gaussian(sigma), rng.gaussian(sigma), rng.gaussian(sigma));
+ }
+
+ virtual void accept(ImmutativeStructureVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ virtual void accept(MutativeStructureVisitor<traits_type> const& visitor)
+ {
+ visitor(*this);
+ }
+
+ CuboidalRegion(identifier_type const& id, shape_type const& shape)
+ : base_type(id, shape) {}
+};
+
+#endif /* CUBOIDAL_REGION_HPP */
diff --git a/ecell4/egfrd/legacy/Cylinder.hpp b/ecell4/egfrd/legacy/Cylinder.hpp
new file mode 100644
index 0000000..329261e
--- /dev/null
+++ b/ecell4/egfrd/legacy/Cylinder.hpp
@@ -0,0 +1,285 @@
+#ifndef CYLINDER_HPP
+#define CYLINDER_HPP
+
+#include <ostream>
+#include <cmath>
+#include "Vector3.hpp"
+#include "Position3Type.hpp"
+#include "Shape.hpp"
+
+class Cylinder;
+
+template<typename Tstrm_>
+inline std::basic_ostream<Tstrm_>& operator<<(std::basic_ostream<Tstrm_>& strm,
+ const Cylinder& v);
+
+// Todo. Make sure cylinder is never larger than 1 cellsize or something.
+
+class Cylinder
+{
+public:
+ /*
+ typedef T_ value_type;
+ typedef Vector3<T_> position_type;
+ typedef T_ length_type;
+ */
+ typedef ecell4::Position3 position_type;
+ typedef position_type::value_type value_type;
+ typedef position_type::value_type length_type;
+
+public:
+ Cylinder()
+ : position_(), radius_(0), unit_z_(), half_length_(0) {}
+
+ Cylinder(position_type const& position, length_type const& radius,
+ position_type const& unit_z, length_type const& half_length )
+ : position_(position), radius_(radius), unit_z_(unit_z),
+ half_length_(half_length) {}
+
+ bool operator==(const Cylinder& rhs) const
+ {
+ return position_ == rhs.position() && radius_ == rhs.radius() && unit_z_ == rhs.unit_z() && half_length_ == rhs.half_length();
+ }
+
+ bool operator!=(const Cylinder& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ position_type const& position() const
+ {
+ return position_;
+ }
+
+ position_type& position()
+ {
+ return position_;
+ }
+
+ length_type const& radius() const
+ {
+ return radius_;
+ }
+
+ length_type& radius()
+ {
+ return radius_;
+ }
+
+ position_type const& unit_z() const
+ {
+ return unit_z_;
+ }
+
+ position_type& unit_z()
+ {
+ return unit_z_;
+ }
+
+ inline position_type const& axis() const
+ {
+ return unit_z_;
+ }
+
+ inline position_type& axis()
+ {
+ return unit_z_;
+ }
+
+ length_type const& half_length() const
+ {
+ return half_length_;
+ }
+
+ length_type& half_length()
+ {
+ return half_length_;
+ }
+
+ std::string show(int precision)
+ {
+ std::ostringstream strm;
+ strm.precision(precision);
+ strm << *this;
+ return strm.str();
+ }
+
+private:
+ position_type position_; // centre.
+ length_type radius_;
+ position_type unit_z_; // Z-unit_z. should be normalized.
+ length_type half_length_;
+};
+
+template<typename Tstrm_>
+inline std::basic_ostream<Tstrm_>& operator<<(std::basic_ostream<Tstrm_>& strm,
+ const Cylinder& v)
+{
+ strm << "{" << v.position() << ", " << v.radius() << ", " << v.unit_z() << ", " << v.half_length() << "}";
+ return strm;
+}
+
+
+inline std::pair<Cylinder::length_type,
+ Cylinder::length_type>
+to_internal(Cylinder const& obj, Cylinder::position_type const& pos)
+{
+ // Return pos relative to position of cylinder.
+ typedef Cylinder::position_type position_type;
+ typedef Cylinder::length_type length_type;
+
+ const position_type pos_vector(subtract(pos, obj.position()));
+ // z can be < 0
+ const length_type z(dot_product(pos_vector, obj.unit_z()));
+ // r is always >= 0
+ const length_type r(length(pos_vector - multiply(obj.unit_z(), z)));
+
+ return std::make_pair(r, z);
+}
+
+
+inline std::pair<Cylinder::position_type,
+ Cylinder::length_type>
+projected_point(Cylinder const& obj,
+ Cylinder::position_type const& pos)
+{
+ typedef Cylinder::length_type length_type;
+
+ // The projection lies on the z-axis.
+ std::pair<length_type, length_type> r_z(to_internal(obj, pos));
+ return std::make_pair(
+ add(obj.position(), multiply(obj.unit_z(), r_z.second)),
+ r_z.first);
+}
+
+
+inline Cylinder::length_type
+distance(Cylinder const& obj,
+ Cylinder::position_type const& pos)
+{
+ typedef Cylinder::position_type position_type;
+ typedef Cylinder::length_type length_type;
+
+ /* First compute the (z,r) components of pos in a coordinate system
+ * defined by the vectors unitR and unit_z, where unitR is
+ * choosen such that unitR and unit_z define a plane in which
+ * pos lies. */
+ const std::pair<length_type, length_type> r_z(to_internal(obj, pos));
+
+ /* Then compute distance to cylinder. */
+ const length_type dz(std::fabs(r_z.second) - obj.half_length());
+ const length_type dr(r_z.first - obj.radius());
+ length_type distance;
+ if (dz > 0)
+ {
+ // pos is (either) to the right or to the left of the cylinder.
+ if (r_z.first > obj.radius())
+ {
+ // Compute distance to edge.
+ distance = std::sqrt( dz * dz + dr * dr );
+ }
+ else
+ {
+ distance = dz;
+ }
+ }
+ else
+ {
+ if (dr > obj.radius())
+ {
+ // pos is somewhere 'parallel' to the cylinder.
+ distance = dr;
+ }
+ else
+ {
+ // Inside cylinder.
+ distance = std::max(dr, dz);
+ }
+ }
+ return distance;
+}
+
+template<typename Trng>
+inline Cylinder::position_type
+random_position(Cylinder const& shape, Trng& rng)
+{
+ // -1 < rng() < 1. See for example CylindricalSurface.hpp.
+ return add(shape.position(),
+ multiply(shape.unit_z(), rng() * shape.half_length()));
+}
+
+
+inline Cylinder const& shape(Cylinder const& shape)
+{
+ return shape;
+}
+
+
+inline Cylinder& shape(Cylinder& shape)
+{
+ return shape;
+}
+
+template<>
+struct is_shape<Cylinder>: public boost::mpl::true_ {};
+
+template<>
+struct shape_position_type<Cylinder>
+{
+ typedef typename Cylinder::position_type type;
+};
+
+template<>
+struct shape_position_type<const Cylinder>
+{
+ typedef typename Cylinder::position_type type;
+};
+
+template<>
+struct shape_length_type<Cylinder> {
+ typedef typename Cylinder::length_type type;
+};
+
+
+inline typename shape_length_type<Cylinder>::type const& shape_size(Cylinder const& shape)
+{
+ return shape.radius();
+}
+
+
+inline typename shape_length_type<Cylinder>::type& shape_size(Cylinder& shape)
+{
+ return shape.radius();
+}
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<>
+struct hash<Cylinder>
+{
+ typedef Cylinder argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<typename argument_type::position_type>()(val.position()) ^
+ hash<typename argument_type::length_type>()(val.radius()) ^
+ hash<typename argument_type::position_type>()(val.unit_z()) ^
+ hash<typename argument_type::length_type>()(val.half_length());
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+#endif /* CYLINDER_HPP */
diff --git a/ecell4/egfrd/legacy/CylindricalSurface.hpp b/ecell4/egfrd/legacy/CylindricalSurface.hpp
new file mode 100644
index 0000000..cfed0ed
--- /dev/null
+++ b/ecell4/egfrd/legacy/CylindricalSurface.hpp
@@ -0,0 +1,64 @@
+#ifndef CYLINDRICAL_SURFACE_HPP
+#define CYLINDRICAL_SURFACE_HPP
+
+#include <boost/bind.hpp>
+#include "Surface.hpp"
+#include "Cylinder.hpp"
+
+template<typename Ttraits_>
+class CylindricalSurface
+ : public BasicSurfaceImpl<Ttraits_, Cylinder>
+{
+public:
+ typedef BasicSurfaceImpl<Ttraits_, Cylinder> base_type;
+ typedef typename base_type::traits_type traits_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::shape_type shape_type;
+ typedef typename base_type::rng_type rng_type;
+ typedef typename base_type::position_type position_type;
+ typedef typename base_type::length_type length_type;
+
+ virtual position_type random_position(rng_type& rng) const
+ {
+ return ::random_position(base_type::shape(), boost::bind(&rng_type::uniform, rng, -1., 1.));
+ }
+
+ virtual position_type random_vector(length_type const& r, rng_type& rng) const
+ {
+ return multiply(base_type::shape().unit_z(),
+ (rng.uniform_int(0, 1) * 2 - 1) * r);
+ }
+
+ virtual position_type bd_displacement(length_type const& sigma, rng_type& rng) const
+ {
+ return multiply(base_type::shape().unit_z(), rng.gaussian(sigma));
+ }
+
+ virtual length_type minimal_distance(length_type const& radius) const
+ {
+ length_type cylinder_radius = base_type::shape().radius();
+ // Return minimal distance *to* surface.
+ return (cylinder_radius + radius) * traits_type::MINIMAL_SEPARATION_FACTOR - cylinder_radius;
+ }
+
+ virtual void accept(ImmutativeStructureVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ virtual void accept(MutativeStructureVisitor<traits_type> const& visitor)
+ {
+ visitor(*this);
+ }
+
+ CylindricalSurface(identifier_type const& id, shape_type const& shape)
+ : base_type(id, shape) {}
+};
+
+template<typename Ttraits_>
+inline typename CylindricalSurface<Ttraits_>::shape_type const& shape(CylindricalSurface<Ttraits_> const& obj)
+{
+ return obj.shape();
+}
+
+#endif /* CYLINDRICAL_SURFACE_HPP */
diff --git a/ecell4/egfrd/legacy/DynamicPriorityQueue.hpp b/ecell4/egfrd/legacy/DynamicPriorityQueue.hpp
new file mode 100644
index 0000000..9e19c53
--- /dev/null
+++ b/ecell4/egfrd/legacy/DynamicPriorityQueue.hpp
@@ -0,0 +1,578 @@
+#ifndef __DYNAMICPRIORITYQUEUE_HPP
+#define __DYNAMICPRIORITYQUEUE_HPP
+//
+// written by Koichi Takahashi based on the initial version by Eiichiro Adachi.
+// modified by Mozoyoshi Koizumi
+//
+
+
+
+#include <functional>
+#include <vector>
+#include <algorithm>
+#include <utility>
+#include <stdexcept>
+
+#include <boost/format.hpp>
+#include <boost/lexical_cast.hpp>
+
+#include <ecell4/core/config.h>
+
+//#define HAVE_TR1_UNORDERED_MAP
+
+#if HAVE_UNORDERED_MAP
+#include <unordered_map>
+#elif HAVE_TR1_UNORDERED_MAP
+#include <tr1/unordered_map>
+#elif HAVE_BOOST_UNORDERED_MAP_HPP
+#include <boost/unordered_map.hpp>
+#else
+#include <map>
+#endif /* HAVE_UNORDERED_MAP */
+
+#ifdef DEBUG
+#include <iostream>
+#endif
+
+#include "utils/swap.hpp"
+
+template<typename Tid_>
+struct default_id_generator
+{
+ typedef Tid_ identifier_type;
+
+ default_id_generator(): next_() {}
+
+ default_id_generator(identifier_type const& first): next_(first) {}
+
+ identifier_type operator()()
+ {
+ return ++next_;
+ }
+
+protected:
+ identifier_type next_;
+};
+
+
+template<typename Tid_ = unsigned long long,
+ typename Tindex_ = std::size_t,
+ typename Tidgen_ = default_id_generator<Tid_> >
+class persistent_id_policy
+{
+public:
+ typedef Tid_ identifier_type;
+ typedef Tindex_ index_type;
+ typedef Tidgen_ identifier_generator;
+
+protected:
+ struct hasher
+ : public std::unary_function<identifier_type, std::size_t>
+ {
+ std::size_t operator()(identifier_type value) const
+ {
+ return static_cast<std::size_t>(value) ^
+ static_cast<std::size_t>(
+ value >> (sizeof(identifier_type) * 8 / 2));
+ }
+ };
+#if HAVE_UNORDERED_MAP
+ typedef std::unordered_map<identifier_type, index_type, hasher> index_map;
+#elif HAVE_TR1_UNORDERED_MAP
+ typedef std::tr1::unordered_map<identifier_type, index_type, hasher> index_map;
+#elif HAVE_BOOST_UNORDERED_MAP_HPP
+ typedef boost::unordered_map<identifier_type, index_type, hasher> index_map;
+#else
+ typedef std::map<identifier_type, index_type> index_map;
+#endif
+
+public:
+ index_type index(identifier_type const& id) const
+ {
+ typename index_map::const_iterator i(index_map_.find(id));
+ if (i == index_map_.end())
+ {
+ throw std::out_of_range((boost::format("%s: Key not found (%s)") % __PRETTY_FUNCTION__ % boost::lexical_cast<std::string>(id)).str());
+ }
+ return (*i).second;
+ }
+
+ identifier_type push(index_type index)
+ {
+ const identifier_type id(idgen_());
+ index_map_.insert(typename index_map::value_type(id, index));
+ return id;
+ }
+
+ void pop(index_type index, identifier_type id, identifier_type last_item_id)
+ {
+ index_map_[last_item_id] = index;
+ index_map_.erase(id);
+ }
+
+ void clear()
+ {
+ index_map_.clear();
+ }
+
+private:
+ index_map index_map_;
+ identifier_generator idgen_;
+};
+
+template<typename Tindex_ = std::size_t>
+class volatile_id_policy
+{
+public:
+ typedef Tindex_ identifier_type;
+ typedef Tindex_ index_type;
+
+ index_type index(identifier_type const& id) const
+ {
+ return id;
+ }
+
+ identifier_type push(index_type index)
+ {
+ return index;
+ }
+
+ void pop(index_type, identifier_type, identifier_type) {}
+
+ void clear() {}
+};
+
+
+/**
+ Dynamic priority queue for items of type Titem_.
+
+ When Tpolicy_ template parameter is persistent_id_policy, identifier_types assigned
+ to pushed items are persistent for the life time of this priority
+ queue.
+
+ When Volatileidentifier_typePolicy template parameter is used as the Tpolicy_,
+ identifier_types are valid only until the next call of pop or push methods.
+ However, Volatileidentifier_typePolicy saves some memory and eliminates the
+ overhead incurred in pop/push methods.
+*/
+
+template<typename Titem_, typename Tcomparator = std::less_equal<Titem_>, class Tpolicy_ = persistent_id_policy<> >
+class DynamicPriorityQueue: private Tpolicy_
+{
+public:
+ typedef Tpolicy_ policy_type;
+ typedef typename policy_type::identifier_type identifier_type;
+ typedef typename policy_type::index_type index_type;
+ typedef Titem_ element_type;
+ typedef std::pair<identifier_type, element_type> value_type;
+ typedef Tcomparator comparator_type;
+
+protected:
+ typedef std::vector<value_type> value_vector;
+ typedef std::vector<index_type> index_vector;
+
+public:
+ typedef typename value_vector::size_type size_type;
+ typedef typename value_vector::const_iterator iterator;
+ typedef typename value_vector::const_iterator const_iterator;
+
+public:
+ bool empty() const
+ {
+ return items_.empty();
+ }
+
+ size_type size() const
+ {
+ return items_.size();
+ }
+
+ void clear();
+
+ value_type const& top() const
+ {
+ return items_[top_index()];
+ }
+
+ value_type const& second() const
+ {
+ return items_[second_index()];
+ }
+
+ element_type const& get(identifier_type id) const
+ {
+ return items_[policy_type::index(id)].second;
+ }
+
+ void pop()
+ {
+ pop_by_index(top_index());
+ }
+
+ void pop(identifier_type id)
+ {
+ pop_by_index(policy_type::index(id));
+ }
+
+ void replace(value_type const& item);
+
+ identifier_type push(element_type const& item);
+
+ element_type const& operator[](identifier_type id) const
+ {
+ return get(id);
+ }
+
+ const_iterator begin() const
+ {
+ return items_.begin();
+ }
+
+ const_iterator end() const
+ {
+ return items_.end();
+ }
+
+ // self-diagnostic methods
+ bool check() const; // check all
+ bool check_size() const;
+ bool check_position_mapping() const;
+ bool check_heap() const;
+
+
+protected:
+ index_type top_index() const
+ {
+ return heap_[0];
+ }
+
+ index_type second_index() const
+ {
+ if (size() <= 1)
+ {
+ throw std::out_of_range("DynamicPriorityQueue::second_index():"
+ " item count less than 2.");
+ }
+
+ const index_type index1(heap_[1]);
+
+ if (size() == 2)
+ {
+ return index1;
+ }
+
+ const index_type index2(heap_[2]);
+ if (comp(items_[index1].second, items_[index2].second))
+ {
+ return index1;
+ }
+ else
+ {
+ return index2;
+ }
+ }
+
+ void pop_by_index(index_type index);
+
+ void move(index_type index)
+ {
+ const index_type pos(position_vector_[index]);
+ move_pos(pos);
+ }
+
+ void move_top()
+ {
+ move_down_pos(0);
+ }
+
+ void move_pos(index_type pos);
+
+ void move_up(index_type index)
+ {
+ const index_type position(position_vector_[index]);
+ move_up_pos(position);
+ }
+
+ void move_down(index_type index)
+ {
+ const index_type position(position_vector_[index]);
+ move_down_pos(position);
+ }
+
+
+ void move_up_pos(index_type position, index_type start = 0);
+ void move_down_pos(index_type position);
+
+ void move_up_pos_impl(index_type position, index_type start = 0);
+ void move_down_pos_impl(index_type position);
+
+private:
+ value_vector items_;
+ index_vector heap_;
+ index_vector position_vector_;
+
+ comparator_type comp;
+};
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::clear()
+{
+ items_.clear();
+ heap_.clear();
+ position_vector_.clear();
+ policy_type::clear();
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_pos(index_type pos)
+{
+ const index_type index(heap_[pos]);
+ const value_type& item(items_[index]);
+ const index_type succ(2 * pos + 1);
+ if (succ < size())
+ {
+ if (comp(items_[heap_[succ]].second, item.second) || (succ + 1 < size() && comp(items_[heap_[succ + 1]].second, item.second)))
+ {
+ move_down_pos_impl(pos);
+ return;
+ }
+ }
+
+ move_up_pos(pos);
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_up_pos(index_type position, index_type start)
+{
+ if (position == 0)
+ return;
+
+ const index_type index(heap_[position]);
+ const value_type& item(items_[index]);
+
+ const index_type pred((position - 1) / 2);
+ const index_type predindex_type(heap_[pred]);
+
+ if (comp(item.second, items_[predindex_type].second))
+ {
+ move_up_pos_impl(position, start);
+ }
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_down_pos(index_type position)
+{
+ const index_type index(heap_[position]);
+ const value_type& item(items_[index]);
+
+ const index_type succ(2 * position + 1);
+ if (succ < size())
+ {
+ if (comp(items_[heap_[succ]].second, item.second) || (succ + 1 < size() && comp(items_[heap_[succ + 1]].second, item.second)))
+ {
+ move_down_pos_impl(position);
+ }
+ }
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_up_pos_impl(index_type position, index_type start)
+{
+ const index_type index(heap_[position]);
+ const value_type& item(items_[index]);
+
+ if (position <= start)
+ {
+ return;
+ }
+
+ index_type pos(position);
+ index_type pred((pos - 1) / 2);
+ index_type predindex_type(heap_[pred]);
+
+ do
+ {
+ heap_[pos] = predindex_type;
+ position_vector_[predindex_type] = pos;
+ pos = pred;
+
+ if (pos <= start)
+ {
+ break;
+ }
+
+ pred = (pos - 1) / 2;
+ predindex_type = heap_[pred];
+
+ } while (! comp(items_[predindex_type].second, item.second));
+
+ heap_[pos] = index;
+ position_vector_[index] = pos;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::move_down_pos_impl(index_type position)
+{
+ const index_type index(heap_[position]);
+
+ index_type succ(2 * position + 1);
+ index_type pos(position);
+ while (succ < size())
+ {
+ const index_type right_pos(succ + 1);
+ if (right_pos < size() && !comp(items_[heap_[succ]].second, items_[heap_[right_pos]].second))
+ {
+ succ = right_pos;
+ }
+
+ heap_[pos] = heap_[succ];
+ position_vector_[heap_[pos]] = pos;
+ pos = succ;
+ succ = 2 * pos + 1;
+ }
+
+ heap_[pos] = index;
+ position_vector_[index] = pos;
+
+ move_up_pos(pos, position);
+}
+
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline typename DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::identifier_type
+DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::push(Titem_ const& item)
+{
+ const index_type index(items_.size());
+ const identifier_type id(policy_type::push(index));
+ items_.push_back(value_type(id, item));
+ // index == pos at this time.
+ heap_.push_back(index);
+ position_vector_.push_back(index);
+ move_up_pos(index);
+ return id;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::pop_by_index(index_type index)
+{
+ value_type& item(items_[index]);
+ // 1. update index<->identifier_type mapping.
+ policy_type::pop(index, item.first, items_.back().first);
+
+ // 2. pop the item from the items_.
+ blit_swap(item, items_.back());
+ items_.pop_back();
+
+ const index_type removed_pos(position_vector_[index]);
+ const index_type moved_pos(position_vector_.back());
+
+ // 3. swap position_vector_[end] and position_vector_[index]
+ position_vector_[index] = moved_pos;
+ heap_[moved_pos] = index;
+
+ // 4. if heap_[end] and heap_[removed] do not overlap,
+ // swap these, pop back, and update the heap_.
+ if (removed_pos != heap_.size() - 1)
+ {
+ heap_[removed_pos] = heap_.back();
+ position_vector_[heap_.back()] = removed_pos;
+
+ position_vector_.pop_back();
+ heap_.pop_back();
+
+ move_pos(removed_pos);
+ }
+ else // if heap_[end] and heap_[removed] are the same, simply pop back.
+ {
+ position_vector_.pop_back();
+ heap_.pop_back();
+ }
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline void DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::replace(value_type const& value)
+{
+ const index_type index(policy_type::index(value.first));
+ items_[index].second = value.second;
+ move(index);
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check() const
+{
+ bool result(true);
+
+ result = result && check_size();
+ result = result && check_position_mapping();
+ result = result && check_heap();
+
+ return result;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check_size() const
+{
+ bool result(true);
+
+ // check sizes of data structures.
+ result = result && items_.size() == size();
+ result = result && heap_.size() == size();
+ result = result && position_vector_.size() == size();
+
+ return result;
+}
+
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check_position_mapping() const
+{
+ bool result(true);
+
+ // assert correct mapping between the heap_ and the position_vector_.
+ for (index_type i(0); i < size(); ++i)
+ {
+ result = result && heap_[i] < size();
+ result = result && position_vector_[i] < size();
+ result = result && heap_[position_vector_[i]] == i;
+ }
+
+ return result;
+}
+
+template<typename Titem_, typename Tcomparator_, typename Tpolicy_>
+inline bool DynamicPriorityQueue<Titem_, Tcomparator_, Tpolicy_>::check_heap() const
+{
+ bool result(true);
+
+ // assert correct ordering of items in the heap_.
+
+ for (index_type pos(0); pos < size(); ++pos)
+ {
+ const value_type& item(items_[heap_[pos]]);
+
+ const index_type succ(pos * 2 + 1);
+ if (succ < size())
+ {
+ result = result &&
+ comp(item.second, items_[heap_[succ]].second);
+
+ const index_type right_pos(succ + 1);
+ if (right_pos < size())
+ {
+ result = result && comp(item.second, items_[heap_[right_pos]].second);
+ }
+ }
+
+ }
+
+ return result;
+}
+
+
+#endif // __DYNAMICPRIORITYQUEUE_HPP
diff --git a/ecell4/egfrd/legacy/EGFRDSimulatorFactory.hpp b/ecell4/egfrd/legacy/EGFRDSimulatorFactory.hpp
new file mode 100644
index 0000000..88cffb1
--- /dev/null
+++ b/ecell4/egfrd/legacy/EGFRDSimulatorFactory.hpp
@@ -0,0 +1,89 @@
+#ifndef EGFRD_SIMULATOR_FACTORY_HPP
+#define EGFRD_SIMULATOR_FACTORY_HPP
+
+#include "ParticleSimulatorFactory.hpp"
+#include "EGFRDSimulator.hpp"
+#include "CuboidalRegion.hpp"
+#include "linear_algebra.hpp"
+
+template<typename Ttraits_>
+class EGFRDSimulatorFactory: public ParticleSimulatorFactory<Ttraits_>
+{
+public:
+ typedef ParticleSimulatorFactory<Ttraits_> base_type;
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::world_type::traits_type world_traits_type;
+ typedef typename traits_type::world_type world_type;
+ typedef typename traits_type::network_rules_type network_rules_type;
+ typedef typename world_traits_type::length_type length_type;
+ typedef typename world_traits_type::size_type size_type;
+ typedef typename world_traits_type::position_type position_type;
+ typedef typename world_traits_type::rng_type rng_type;
+ typedef CuboidalRegion<traits_type> cuboidal_region_type;
+
+public:
+ EGFRDSimulatorFactory(rng_type& rng): rng_(rng) {}
+
+ virtual ~EGFRDSimulatorFactory() {}
+
+ virtual EGFRDSimulator<traits_type>* operator()(ParticleModel const& model) const
+ {
+ length_type const world_size(boost::lexical_cast<length_type>(model["size"]));
+ size_type matrix_size(3);
+ int dissociation_retry_moves(3);
+
+ try
+ {
+ matrix_size = boost::lexical_cast<length_type>(model["matrix_size"]);
+ }
+ catch (not_found const&) {}
+
+ try
+ {
+ dissociation_retry_moves = boost::lexical_cast<length_type>(model["dissociation_retry_moves"]);
+ }
+ catch (not_found const&) {}
+
+ position_type const x(divide(position_type(world_size, world_size, world_size), 2));
+ boost::shared_ptr<world_type> world(
+ new world_type(world_size, matrix_size));
+ world->add_structure(
+ boost::shared_ptr<cuboidal_region_type>(
+ new cuboidal_region_type(
+ "world",
+ typename cuboidal_region_type::shape_type(x, x))));
+
+ BOOST_FOREACH (boost::shared_ptr<StructureType> st,
+ model.get_structure_types())
+ {
+ std::string const& type((*st)["type"]);
+ // TODO: add surfaces to world
+ }
+
+ BOOST_FOREACH (boost::shared_ptr<SpeciesType> st,
+ model.get_species_types())
+ {
+ std::string const& structure_id((*st)["structure"]);
+ world->add_species(
+ typename world_traits_type::species_type(
+ st->id(),
+ boost::lexical_cast<typename world_traits_type::D_type>(
+ (*st)["D"]),
+ boost::lexical_cast<length_type>((*st)["radius"]),
+ boost::lexical_cast<typename world_traits_type::structure_id_type>(
+ structure_id.empty() ? "world": structure_id)
+ ));
+ }
+
+ return new EGFRDSimulator<traits_type>(
+ world,
+ boost::shared_ptr<network_rules_type>(
+ new network_rules_type(model.network_rules())),
+ rng_, dissociation_retry_moves);
+ }
+
+protected:
+ rng_type& rng_;
+};
+
+#endif /* EGFRD_SIMULATION_HPP */
diff --git a/ecell4/egfrd/legacy/EventScheduler.hpp b/ecell4/egfrd/legacy/EventScheduler.hpp
new file mode 100644
index 0000000..f138a29
--- /dev/null
+++ b/ecell4/egfrd/legacy/EventScheduler.hpp
@@ -0,0 +1,143 @@
+#ifndef __EVENTSCHEDULER_HPP
+#define __EVENTSCHEDULER_HPP
+//
+// written by Koichi Takahashi <shafi at e-cell.org>,
+// E-Cell Project.
+//
+
+#include <boost/range/iterator_range.hpp>
+#include <boost/shared_ptr.hpp>
+#include <stdexcept>
+#include "DynamicPriorityQueue.hpp"
+
+/**
+ Event scheduler.
+
+ This class works as a sequential
+ event scheduler with a heap-tree based priority queue.
+
+*/
+
+template<typename Ttime_>
+class EventScheduler
+{
+public:
+ typedef Ttime_ time_type;
+
+ struct Event
+ {
+ typedef Ttime_ time_type;
+
+ Event(time_type const& time): time_(time) {}
+
+ virtual ~Event() {}
+
+ time_type const& time() const
+ {
+ return time_;
+ }
+
+ protected:
+ const time_type time_;
+ };
+
+protected:
+ struct event_comparator
+ {
+ bool operator()(boost::shared_ptr<Event> const& lhs,
+ boost::shared_ptr<Event> const& rhs) const
+ {
+ return lhs->time() <= rhs->time();
+ }
+ };
+
+ typedef DynamicPriorityQueue<boost::shared_ptr<Event>, event_comparator> EventPriorityQueue;
+
+public:
+ typedef typename EventPriorityQueue::size_type size_type;
+ typedef typename EventPriorityQueue::identifier_type identifier_type;
+ typedef typename EventPriorityQueue::value_type value_type;
+ typedef boost::iterator_range<typename EventPriorityQueue::const_iterator> events_range;
+
+public:
+
+
+ EventScheduler(): time_( 0.0 ) {}
+
+ ~EventScheduler() {}
+
+ time_type time() const
+ {
+ return time_;
+ }
+
+ size_type size() const
+ {
+ return eventPriorityQueue_.size();
+ }
+
+ value_type const& top() const
+ {
+ return eventPriorityQueue_.top();
+ }
+
+ value_type pop()
+ {
+ if (eventPriorityQueue_.empty())
+ {
+ throw std::out_of_range("queue is empty");
+ }
+ const value_type top(eventPriorityQueue_.top());
+ eventPriorityQueue_.pop();
+ time_ = top.second->time();
+ return top;
+ }
+
+ value_type const& second() const
+ {
+ return eventPriorityQueue_.second();
+ }
+
+ boost::shared_ptr<Event> get(identifier_type const& id) const
+ {
+ return eventPriorityQueue_.get(id);
+ }
+
+ void clear()
+ {
+ time_ = 0.0;
+ eventPriorityQueue_.clear();
+ }
+
+ identifier_type add(boost::shared_ptr<Event> const& event)
+ {
+ return eventPriorityQueue_.push(event);
+ }
+
+ void remove(identifier_type const& id)
+ {
+ eventPriorityQueue_.pop(id);
+ }
+
+ void update(value_type const& pair)
+ {
+ eventPriorityQueue_.replace(pair);
+ }
+
+ bool check() const
+ {
+ return eventPriorityQueue_.check();
+ }
+
+ events_range events() const
+ {
+ return boost::make_iterator_range(eventPriorityQueue_.begin(),
+ eventPriorityQueue_.end());
+ }
+
+private:
+ EventPriorityQueue eventPriorityQueue_;
+ time_type time_;
+};
+
+#endif /* __EVENTSCHEDULER_HPP */
diff --git a/ecell4/egfrd/legacy/Identifier.hpp b/ecell4/egfrd/legacy/Identifier.hpp
new file mode 100644
index 0000000..0b79c60
--- /dev/null
+++ b/ecell4/egfrd/legacy/Identifier.hpp
@@ -0,0 +1,221 @@
+#ifndef IDENTIFIER_HPP
+#define IDENTIFIER_HPP
+
+#include <utility>
+
+struct DefaultLot
+{
+ DefaultLot& operator=(DefaultLot const&) {
+ return *this;
+ }
+
+ operator bool() const { return false; }
+
+ bool operator!() const { return true; }
+
+ DefaultLot& operator++()
+ {
+ return *this;
+ }
+
+ DefaultLot operator++(int)
+ {
+ return DefaultLot();
+ }
+
+ DefaultLot& operator--()
+ {
+ return *this;
+ }
+
+ DefaultLot operator--(int)
+ {
+ return DefaultLot();
+ }
+
+ bool operator==(DefaultLot const& rhs) const
+ {
+ return true;
+ }
+
+ bool operator!=(DefaultLot const& rhs) const
+ {
+ return false;
+ }
+
+ bool operator<(DefaultLot const& rhs) const
+ {
+ return false;
+ }
+
+ bool operator>=(DefaultLot const& rhs) const
+ {
+ return false;
+ }
+
+ bool operator>(DefaultLot const& rhs) const
+ {
+ return false;
+ }
+
+ bool operator<=(DefaultLot const& rhs) const
+ {
+ return false;
+ }
+};
+
+template<typename Tbase_, typename Tserial_, typename Tlot_ = DefaultLot>
+struct Identifier
+{
+ typedef Tlot_ lot_type;
+ typedef Tserial_ serial_type;
+ typedef std::pair<lot_type, serial_type> value_type;
+
+ Identifier(value_type const& value)
+ : value_(value) {}
+
+ Tbase_ lot_add(lot_type const& rhs) const
+ {
+ return value_type(value_.first + rhs, value_.second);
+ }
+
+ Tbase_ lot_subtract(lot_type const& rhs) const
+ {
+ return value_type(value_.first - rhs, value_.second);
+ }
+
+ Tbase_& lot_advance(lot_type const& rhs)
+ {
+ value_.first += rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_& lot_retrace(lot_type const& rhs)
+ {
+ value_.first -= rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_ serial_add(serial_type const& rhs) const
+ {
+ return value_type(value_.first, value_.second + rhs);
+ }
+
+ Tbase_ seral_subtract(serial_type const& rhs) const
+ {
+ return value_type(value_.first, value_.second - rhs);
+ }
+
+ Tbase_& serial_advance(serial_type const& rhs)
+ {
+ value_.second += rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_& serial_retrace(serial_type const& rhs)
+ {
+ value_.second -= rhs;
+ return static_cast<Tbase_&>(*this);
+ }
+
+ Tbase_& operator=(Tbase_ const& rhs)
+ {
+ value_.first = rhs.value_.first;
+ value_.second = rhs.value_.second;
+ }
+
+ operator bool() const
+ {
+ return value_.second != 0;
+ }
+
+ bool operator!() const
+ {
+ return value_.second == 0;
+ }
+
+ bool is_initialized() const
+ {
+ return value_.second != 0;
+ }
+
+ bool operator==(Tbase_ const& rhs) const
+ {
+ return value_.first == rhs.value_.first &&
+ value_.second == rhs.value_.second;
+ }
+
+ bool operator!=(Tbase_ const& rhs) const
+ {
+ return value_.first != rhs.value_.first
+ || value_.second != rhs.value_.second;
+ }
+
+ bool operator<(Tbase_ const& rhs) const
+ {
+ return value_.second < rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first < rhs.value_.first);
+ }
+
+ bool operator>=(Tbase_ const& rhs) const
+ {
+ return value_.second > rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first >= rhs.value_.first);
+ }
+
+ bool operator>(Tbase_ const& rhs) const
+ {
+ return value_.second > rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first > rhs.value_.first);
+ }
+
+ bool operator<=(Tbase_ const& rhs) const
+ {
+ return value_.second < rhs.value_.second
+ || (value_.second == rhs.value_.second &&
+ value_.first <= rhs.value_.first);
+ }
+
+ operator value_type() const
+ {
+ return value_;
+ }
+
+ value_type const& operator()() const
+ {
+ return value_;
+ }
+
+ lot_type& lot()
+ {
+ return value_.first;
+ }
+
+ lot_type const& lot() const
+ {
+ return value_.first;
+ }
+
+ serial_type& serial()
+ {
+ return value_.second;
+ }
+
+ serial_type const& serial() const
+ {
+ return value_.second;
+ }
+
+ value_type& operator()()
+ {
+ return value_;
+ }
+
+protected:
+ value_type value_;
+};
+
+#endif /* IDENTIFIER_HPP */
diff --git a/ecell4/egfrd/legacy/Makefile.am b/ecell4/egfrd/legacy/Makefile.am
new file mode 100755
index 0000000..aa1a5c1
--- /dev/null
+++ b/ecell4/egfrd/legacy/Makefile.am
@@ -0,0 +1,439 @@
+ACLOCAL_AMFLAGS=-I m4
+
+SUBDIRS = binding doc test
+
+TOPSRCDIR = ${top_srcdir}
+
+LTDL_SHLIB_EXT = @LTDL_SHLIB_EXT@
+
+PYTHON = @PYTHON@
+PYTHON_PREFIX = @PYTHON_PREFIX@
+PYTHON_VERSION = @PYTHON_VERSION@
+
+NUMPY_INCLUDE_DIR=@NUMPY_INCLUDE_DIR@
+PYTHON_INCLUDES = @PYTHON_INCLUDES@
+
+pkgpyexecdir = @pkgpyexecdir@
+
+LIBPYTHON = -lpython$(PYTHON_VERSION)
+
+INCLUDES = ${PYTHON_INCLUDES} -I${NUMPY_INCLUDE_DIR}
+AM_CXXFLAGS = @CXXFLAGS@ @GSL_CFLAGS@
+LIBBOOSTPYTHON = -l at BOOST_PYTHON_LIBNAME@
+LIBBOOSTREGEX = -l at BOOST_REGEX_LIBNAME@
+
+CFLAGS = @GSL_CFLAGS@ @BOOST_CPPFLAGS@
+
+PYCHECKER = @PYCHECKER@
+PYCHECKER_FLAGS = --limit 0
+
+noinst_PYTHON = \
+ bd.py\
+ gfrdbase.py\
+ logger.py\
+ gfrdbase.py\
+ utils.py\
+ egfrd.py\
+ gfrd.py\
+ surface.py\
+ single.py\
+ dimer.py
+
+
+lib_LTLIBRARIES = libegfrd_utils.la libegfrd_gf.la libegfrd.la _gfrd.la _greens_functions.la
+
+noinst_HEADERS = \
+ abstract_set.hpp\
+ BasicNetworkRulesImpl.hpp\
+ GreensFunction3DRadInf.hpp\
+ BDPropagator.hpp\
+ BDSimulator.hpp\
+ bessel.hpp\
+ Box.hpp\
+ ConsoleAppender.hpp\
+ Cylinder.hpp\
+ Defs.hpp\
+ DomainFactory.hpp\
+ Domain.hpp\
+ DomainID.hpp\
+ DynamicPriorityQueue.hpp\
+ EGFRDSimulator.hpp\
+ EventScheduler.hpp\
+ exceptions.hpp\
+ factorial.hpp\
+ filters.hpp\
+ findRoot.hpp\
+ freeFunctions.hpp\
+ funcSum.hpp\
+ generator.hpp\
+ geometry.hpp\
+ GreensFunction.hpp\
+ GSLRandomNumberGenerator.hpp\
+ gsl_rng_base.hpp\
+ HalfOrderBesselGenerator.hpp\
+ Identifier.hpp\
+ linear_algebra.hpp\
+ Logger.hpp\
+ MatrixSpace.hpp\
+ Model.hpp\
+ Multi.hpp\
+ NetworkRules.hpp\
+ NetworkRulesWrapper.hpp\
+ PairGreensFunction.hpp\
+ Pair.hpp\
+ ParticleContainerBase.hpp\
+ ParticleContainer.hpp\
+ Particle.hpp\
+ ParticleID.hpp\
+ ParticleSimulator.hpp\
+ Point.hpp\
+ PyEventScheduler.hpp\
+ ReactionRule.hpp\
+ ReactionRuleInfo.hpp\
+ Region.hpp\
+ SerialIDGenerator.hpp\
+ Shape.hpp\
+ Shell.hpp\
+ ShellID.hpp\
+ Single.hpp\
+ sorted_list.hpp\
+ SpeciesInfo.hpp\
+ SpeciesType.hpp\
+ SpeciesTypeID.hpp\
+ Sphere.hpp\
+ Structure.hpp\
+ StructureUtils.hpp\
+ StructureType.hpp\
+ Surface.hpp\
+ Transaction.hpp\
+ twofold_container.hpp\
+ Vector3.hpp\
+ World.hpp\
+ peer/numpy/scalar_converters.hpp \
+ peer/numpy/ndarray_converters.hpp \
+ peer/numpy/pyarray_backed_allocator.hpp \
+ peer/numpy/type_mappings.hpp \
+ peer/numpy/wrapped_multi_array.hpp \
+ peer/set_indexing_suite.hpp \
+ peer/compat.h \
+ peer/pickle_support.hpp \
+ peer/converters/sequence.hpp \
+ peer/converters/tuple.hpp \
+ peer/converters/tuple/to_python.hpp \
+ peer/converters/tuple/from_python.hpp \
+ peer/converters/iterator.hpp \
+ peer/converters/generator/to_python.hpp \
+ peer/converters/generator/from_python.hpp \
+ peer/converters/iterator/to_python.hpp \
+ peer/converters/sequence/to_python.hpp \
+ peer/converters/sequence/from_python.hpp \
+ peer/wrappers/range/pyiterable_range.hpp \
+ peer/wrappers/range/stl_container_wrapper.hpp \
+ peer/wrappers/exception/exception_wrapper.hpp \
+ peer/wrappers/generator/pyiterator_generator.hpp \
+ peer/wrappers/generator/generator_wrapper.hpp \
+ peer/wrappers/iterator/pyseq_iterator.hpp \
+ peer/wrappers/iterator/stl_iterator_wrapper.hpp \
+ peer/py_hash_support.hpp \
+ peer/utils.hpp \
+ utils/array_helper.hpp\
+ utils/array_traits.hpp\
+ utils/fun_composition.hpp\
+ utils/fun_wrappers.hpp\
+ utils/get_default_impl.hpp\
+ utils/get_mapper_mf.hpp\
+ utils.hpp\
+ utils/memberwise_compare.hpp\
+ utils/pair.hpp\
+ utils/pointer_preds.hpp\
+ utils/range.hpp\
+ utils/range_support.hpp\
+ utils/reference_or_instance.hpp\
+ utils/unassignable_adapter.hpp
+
+_gfrd_la_CPPFLAGS = -DPY_ARRAY_UNIQUE_SYMBOL=PyArray_API
+
+pkginclude_HEADERS =\
+ Defs.hpp\
+ OldDefs.hpp\
+ Logger.hpp\
+ utils.hpp\
+ ConsoleAppender.hpp\
+ CylindricalBesselTable.hpp\
+ SphericalBesselGenerator.hpp\
+ HalfOrderBesselGenerator.hpp\
+ GreensFunction1DRadAbs.hpp\
+ GreensFunction1DAbsAbs.hpp\
+ PairGreensFunction.hpp\
+ GreensFunction3D.hpp\
+ GreensFunction3DAbsSym.hpp\
+ GreensFunction3DAbs.hpp\
+ GreensFunction3DRadAbs.hpp\
+ GreensFunction3DRadAbsBase.hpp\
+ GreensFunction3DRadInf.hpp\
+ GreensFunction3DSym.hpp\
+ abstract_set.hpp\
+ linear_algebra.hpp\
+ sorted_list.hpp\
+ twofold_container.hpp\
+ filters.hpp\
+ freeFunctions.hpp\
+ BasicNetworkRulesImpl.hpp\
+ BDPropagator.hpp\
+ BDSimulator.hpp\
+ Box.hpp\
+ ConsoleAppender.hpp\
+ Cylinder.hpp\
+ Defs.hpp\
+ DomainFactory.hpp\
+ Domain.hpp\
+ DomainID.hpp\
+ DynamicPriorityQueue.hpp\
+ EGFRDSimulator.hpp\
+ EventScheduler.hpp\
+ exceptions.hpp\
+ generator.hpp\
+ geometry.hpp\
+ GreensFunction.hpp\
+ GSLRandomNumberGenerator.hpp\
+ gsl_rng_base.hpp\
+ Identifier.hpp\
+ MatrixSpace.hpp\
+ Model.hpp\
+ Multi.hpp\
+ NetworkRules.hpp\
+ NetworkRulesWrapper.hpp\
+ PairGreensFunction.hpp\
+ Pair.hpp\
+ ParticleContainerBase.hpp\
+ ParticleContainer.hpp\
+ Particle.hpp\
+ ParticleID.hpp\
+ ParticleSimulator.hpp\
+ Point.hpp\
+ ReactionRule.hpp\
+ ReactionRuleInfo.hpp\
+ Region.hpp\
+ SerialIDGenerator.hpp\
+ Shape.hpp\
+ Shell.hpp\
+ ShellID.hpp\
+ Single.hpp\
+ SpeciesInfo.hpp\
+ SpeciesType.hpp\
+ SpeciesTypeID.hpp\
+ Sphere.hpp\
+ Structure.hpp\
+ StructureUtils.hpp\
+ StructureType.hpp\
+ Surface.hpp\
+ Transaction.hpp\
+ Vector3.hpp\
+ World.hpp\
+ AnalyticalPair.hpp\
+ AnalyticalSingle.hpp\
+ BasicReactionRecorderImpl.hpp\
+ CuboidalRegion.hpp\
+ CylindricalBesselGenerator.hpp\
+ CylindricalSurface.hpp\
+ DomainUtils.hpp\
+ EGFRDSimulatorFactory.hpp\
+ ParticleModel.hpp\
+ ParticleSimulationStructure.hpp\
+ ParticleSimulatorFactory.hpp\
+ PlanarSurface.hpp\
+ Plane.hpp\
+ PyEventScheduler.hpp\
+ ReactionRecord.hpp\
+ ReactionRecorder.hpp\
+ ShapedDomain.hpp\
+ SphericalSurface.hpp\
+ VolumeClearer.hpp
+
+libegfrd_utils_la_LIBADD = $(LIBBOOSTREGEX)
+libegfrd_utils_la_SOURCES=\
+ Defs.hpp\
+ OldDefs.hpp\
+ Logger.hpp\
+ ConsoleAppender.hpp\
+ utils.hpp\
+ Logger.cpp\
+ ConsoleAppender.cpp\
+ utils.cpp
+
+libegfrd_gf_la_LIBADD = libegfrd_utils.la $(GSL_LIBS)
+libegfrd_gf_la_SOURCES=\
+ factorial.hpp\
+ funcSum.hpp\
+ freeFunctions.hpp\
+ SphericalBesselTable.hpp\
+ findRoot.hpp\
+ CylindricalBesselTable.hpp\
+ SphericalBesselGenerator.hpp\
+ HalfOrderBesselGenerator.hpp\
+ GreensFunction1DRadAbs.hpp\
+ GreensFunction1DAbsAbs.hpp\
+ PairGreensFunction.hpp\
+ GreensFunction3D.hpp\
+ GreensFunction3DAbsSym.hpp\
+ GreensFunction3DAbs.hpp\
+ GreensFunction3DRadAbs.hpp\
+ GreensFunction3DRadAbsBase.hpp\
+ GreensFunction3DRadInf.hpp\
+ GreensFunction3DSym.hpp\
+ findRoot.cpp\
+ funcSum.cpp\
+ GreensFunction1DAbsAbs.cpp\
+ GreensFunction1DRadAbs.cpp\
+ PairGreensFunction.cpp\
+ GreensFunction3D.cpp\
+ GreensFunction3DAbs.cpp\
+ GreensFunction3DAbsSym.cpp\
+ GreensFunction3DRadAbsBase.cpp\
+ GreensFunction3DRadAbs.cpp\
+ GreensFunction3DRadInf.cpp\
+ GreensFunction3DSym.cpp\
+ SphericalBesselGenerator.cpp
+
+libegfrd_la_LIBADD = libegfrd_utils.la libegfrd_gf.la $(GSL_LIBS)
+libegfrd_la_SOURCES=\
+ abstract_set.hpp\
+ linear_algebra.hpp\
+ sorted_list.hpp\
+ twofold_container.hpp\
+ filters.hpp\
+ freeFunctions.hpp\
+ BasicNetworkRulesImpl.hpp\
+ BDPropagator.hpp\
+ BDSimulator.hpp\
+ Box.hpp\
+ ConsoleAppender.hpp\
+ Cylinder.hpp\
+ Defs.hpp\
+ DomainFactory.hpp\
+ Domain.hpp\
+ DomainID.hpp\
+ DynamicPriorityQueue.hpp\
+ EGFRDSimulator.hpp\
+ EventScheduler.hpp\
+ exceptions.hpp\
+ generator.hpp\
+ geometry.hpp\
+ GreensFunction.hpp\
+ GSLRandomNumberGenerator.hpp\
+ gsl_rng_base.hpp\
+ Identifier.hpp\
+ MatrixSpace.hpp\
+ Model.hpp\
+ Multi.hpp\
+ NetworkRules.hpp\
+ NetworkRulesWrapper.hpp\
+ PairGreensFunction.hpp\
+ Pair.hpp\
+ ParticleContainerBase.hpp\
+ ParticleContainer.hpp\
+ Particle.hpp\
+ ParticleID.hpp\
+ ParticleSimulator.hpp\
+ Point.hpp\
+ ReactionRule.hpp\
+ ReactionRuleInfo.hpp\
+ Region.hpp\
+ SerialIDGenerator.hpp\
+ Shape.hpp\
+ Shell.hpp\
+ ShellID.hpp\
+ Single.hpp\
+ SpeciesInfo.hpp\
+ SpeciesType.hpp\
+ SpeciesTypeID.hpp\
+ Sphere.hpp\
+ Structure.hpp\
+ StructureUtils.hpp\
+ StructureType.hpp\
+ Surface.hpp\
+ Transaction.hpp\
+ Vector3.hpp\
+ World.hpp\
+ AnalyticalPair.hpp\
+ AnalyticalSingle.hpp\
+ BasicReactionRecorderImpl.hpp\
+ CuboidalRegion.hpp\
+ CylindricalBesselGenerator.hpp\
+ CylindricalSurface.hpp\
+ DomainUtils.hpp\
+ EGFRDSimulatorFactory.hpp\
+ ParticleModel.hpp\
+ ParticleSimulationStructure.hpp\
+ ParticleSimulatorFactory.hpp\
+ PlanarSurface.hpp\
+ Plane.hpp\
+ PyEventScheduler.hpp\
+ ReactionRecord.hpp\
+ ReactionRecorder.hpp\
+ ShapedDomain.hpp\
+ SphericalSurface.hpp\
+ VolumeClearer.hpp\
+ BasicNetworkRulesImpl.cpp\
+ Model.cpp\
+ NetworkRules.cpp\
+ ParticleModel.cpp\
+ SpeciesType.cpp\
+ SphericalBesselGenerator.cpp\
+ StructureType.cpp
+
+_gfrd_la_LDFLAGS = -module -export-dynamic -avoid-version $(no_undefined)
+_gfrd_la_LIBADD = binding/libbinding_utils.la libegfrd.la
+_gfrd_la_LIBADD += $(LIBBOOSTPYTHON) $(LIBBOOSTREGEX) $(LIBPYTHON) $(GSL_LIBS)
+_gfrd_la_SOURCES=\
+ pyGFRD.cpp
+
+_greens_functions_la_LDFLAGS = -module -export-dynamic -avoid-version $(no_undefined)
+_greens_functions_la_LIBADD = libegfrd_gf.la libegfrd_utils.la
+_greens_functions_la_LIBADD += $(LIBBOOSTPYTHON) $(LIBBOOSTREGEX) $(LIBPYTHON) $(GSL_LIBS)
+_greens_functions_la_SOURCES=\
+ greens_functions.cpp
+
+nodist__greens_functions_la_SOURCES = \
+ SphericalBesselTable.hpp\
+ CylindricalBesselTable.hpp
+
+BUILT_SOURCES = \
+ SphericalBesselTable.hpp\
+ CylindricalBesselTable.hpp
+
+CLEANFILES = \
+ SphericalBesselTable.hpp\
+ CylindricalBesselTable.hpp
+
+SphericalBesselTable.hpp: make_sjy_table.py
+ $(PYTHON) make_sjy_table.py SphericalBesselTable.hpp
+
+CylindricalBesselTable.hpp: make_cjy_table.py
+ $(PYTHON) make_cjy_table.py CylindricalBesselTable.hpp
+
+
+_gfrd.so: _gfrd.la
+ ln -sf .libs/_gfrd.so ./_gfrd.so
+
+_greens_functions.so: _greens_functions.la
+ ln -sf .libs/_greens_functions.so ./_greens_functions.so
+
+all-local: _gfrd.so _greens_functions.so
+
+clean-local:
+ rm -f _gfrd.so _greens_functions.so
+
+
+pycheck:
+ $(PYCHECKER) $(PYCHECKER_FLAGS) $(top_srcdir)/egfrd.py
+
+
+dist-hook:
+ rm -rf `find $(distdir)/samples -name '.svn'`
+
+
+EXTRA_DIST = \
+ autogen.sh\
+ samples\
+ make_sjy_table.py
diff --git a/ecell4/egfrd/legacy/Model.cpp b/ecell4/egfrd/legacy/Model.cpp
new file mode 100644
index 0000000..b985f93
--- /dev/null
+++ b/ecell4/egfrd/legacy/Model.cpp
@@ -0,0 +1,59 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include <algorithm>
+#include <boost/type_traits/remove_pointer.hpp>
+#include <boost/lexical_cast.hpp>
+
+#include "utils/fun_wrappers.hpp"
+
+#include "SpeciesType.hpp"
+#include "NetworkRules.hpp"
+#include "BasicNetworkRulesImpl.hpp"
+#include "Model.hpp"
+
+Model::Model(): network_rules_(new BasicNetworkRulesImpl())
+{
+}
+
+Model::~Model()
+{
+}
+
+void Model::add_species_type(boost::shared_ptr<species_type_type> const& species)
+{
+ species->bind_to_model(this, species_type_id_generator_());
+ species_type_map_.insert(std::make_pair(species->id(), species));
+}
+
+boost::shared_ptr<Model::species_type_type> Model::get_species_type_by_id(species_id_type const& id) const
+{
+ species_type_map_type::const_iterator i(species_type_map_.find(id));
+ if (species_type_map_.end() == i)
+ {
+ throw not_found(boost::lexical_cast<std::string>(id));
+ }
+
+ return (*i).second;
+}
+
+Model::species_type_range Model::get_species_types() const
+{
+ return species_type_range(
+ species_type_iterator(species_type_map_.begin(), species_second_selector_type()),
+ species_type_iterator(species_type_map_.end(), species_second_selector_type()));
+}
+
+std::string const& Model::operator[](std::string const& name) const
+{
+ string_map_type::const_iterator i(attrs_.find(name));
+ if (i == attrs_.end())
+ throw not_found((boost::format("key %s not found") % name).str());
+ return (*i).second;
+}
+
+std::string& Model::operator[](std::string const& name)
+{
+ return attrs_[name];
+}
diff --git a/ecell4/egfrd/legacy/Model.hpp b/ecell4/egfrd/legacy/Model.hpp
new file mode 100644
index 0000000..4b90918
--- /dev/null
+++ b/ecell4/egfrd/legacy/Model.hpp
@@ -0,0 +1,74 @@
+#ifndef MODEL_HPP
+#define MODEL_HPP
+
+#include <boost/shared_ptr.hpp>
+#include <boost/scoped_ptr.hpp>
+#include <boost/noncopyable.hpp>
+#include <boost/iterator/transform_iterator.hpp>
+#include <boost/range/iterator_range.hpp>
+#include <map>
+
+#include "SerialIDGenerator.hpp"
+#include "SpeciesTypeID.hpp"
+#include "SpeciesType.hpp"
+#include "utils/pair.hpp"
+#include <ecell4/core/get_mapper_mf.hpp>
+
+class NetworkRules;
+
+class Model: private boost::noncopyable
+{
+public:
+ typedef SpeciesType species_type_type;
+ typedef species_type_type::identifier_type species_id_type;
+
+private:
+ typedef SerialIDGenerator<species_id_type> species_type_id_generator_type;
+ typedef std::map<species_id_type, boost::shared_ptr<species_type_type> > species_type_map_type;
+ typedef select_second<species_type_map_type::value_type> species_second_selector_type;
+
+ typedef ecell4::utils::get_mapper_mf<std::string, std::string>::type string_map_type;
+
+public:
+ typedef boost::transform_iterator<species_second_selector_type,
+ species_type_map_type::const_iterator> species_type_iterator;
+ typedef boost::iterator_range<species_type_iterator> species_type_range;
+ typedef NetworkRules network_rules_type;
+ typedef string_map_type::const_iterator string_map_iterator;
+ typedef boost::iterator_range<string_map_iterator> attributes_range;
+
+public:
+ Model();
+
+ virtual ~Model();
+
+ NetworkRules& network_rules() const
+ {
+ return *network_rules_;
+ }
+
+ void add_species_type(boost::shared_ptr<species_type_type> const& species);
+
+ boost::shared_ptr<species_type_type> get_species_type_by_id(species_id_type const& id) const;
+
+ species_type_range get_species_types() const;
+
+ std::string const& operator[](std::string const& name) const;
+
+ std::string& operator[](std::string const& name);
+
+ attributes_range attributes() const
+ {
+ return attributes_range(attrs_.begin(), attrs_.end());
+ }
+
+
+public:
+ species_type_id_generator_type species_type_id_generator_;
+ species_type_map_type species_type_map_;
+ boost::scoped_ptr<NetworkRules> network_rules_;
+ string_map_type attrs_;
+};
+
+
+#endif /* MODEL_HPP */
diff --git a/ecell4/egfrd/legacy/NetworkRules.cpp b/ecell4/egfrd/legacy/NetworkRules.cpp
new file mode 100644
index 0000000..c6add86
--- /dev/null
+++ b/ecell4/egfrd/legacy/NetworkRules.cpp
@@ -0,0 +1,9 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include "NetworkRules.hpp"
+
+NetworkRules::~NetworkRules()
+{
+}
diff --git a/ecell4/egfrd/legacy/NetworkRules.hpp b/ecell4/egfrd/legacy/NetworkRules.hpp
new file mode 100644
index 0000000..4edc44a
--- /dev/null
+++ b/ecell4/egfrd/legacy/NetworkRules.hpp
@@ -0,0 +1,27 @@
+#ifndef NETWORK_RULES_HPP
+#define NETWORK_RULES_HPP
+
+#include <map>
+#include "ReactionRule.hpp"
+#include "generator.hpp"
+
+class NetworkRules
+{
+public:
+ typedef ReactionRule reaction_rule_type;
+ typedef SpeciesTypeID species_id_type;
+ typedef abstract_limited_generator<reaction_rule_type> reaction_rule_generator;
+ typedef reaction_rule_type::identifier_type identifier_type;
+
+public:
+ virtual identifier_type add_reaction_rule(ReactionRule const&) = 0;
+ virtual void remove_reaction_rule(ReactionRule const&) = 0;
+
+ virtual reaction_rule_generator* query_reaction_rule(species_id_type const& r1) const = 0;
+
+ virtual reaction_rule_generator* query_reaction_rule(species_id_type const& r1, species_id_type const& r2) const = 0;
+
+ virtual ~NetworkRules() = 0;
+};
+
+#endif /* NETWORK_RULES_HPP */
diff --git a/ecell4/egfrd/legacy/NetworkRulesWrapper.hpp b/ecell4/egfrd/legacy/NetworkRulesWrapper.hpp
new file mode 100644
index 0000000..43ff37c
--- /dev/null
+++ b/ecell4/egfrd/legacy/NetworkRulesWrapper.hpp
@@ -0,0 +1,129 @@
+#ifndef NETWORK_RULES_WRAPPER_HPP
+#define NETWORK_RULES_WRAPPER_HPP
+
+#include <map>
+#include <vector>
+#include <boost/scoped_ptr.hpp>
+#include <boost/bind.hpp>
+#include <boost/lexical_cast.hpp>
+#include "twofold_container.hpp"
+#include "utils/range.hpp"
+#include "ReactionRuleInfo.hpp"
+#include "generator.hpp"
+
+template<typename T_, typename Trri_>
+class NetworkRulesWrapper
+{
+public:
+ typedef T_ backend_type;
+ typedef Trri_ reaction_rule_type;
+ typedef typename reaction_rule_type::species_id_type species_id_type;
+ typedef std::vector<reaction_rule_type> reaction_rule_vector;
+ typedef reaction_rule_vector reaction_rules;
+ typedef std::map<species_id_type, reaction_rule_vector> first_order_reaction_rule_vector_map;
+ typedef std::map<std::pair<species_id_type, species_id_type>, reaction_rule_vector> second_order_reaction_rule_vector_map;
+
+public:
+ reaction_rule_vector const& query_reaction_rule(species_id_type const& r1) const
+ {
+ typename first_order_reaction_rule_vector_map::const_iterator i(
+ first_order_cache_.find(r1));
+ if (i == first_order_cache_.end())
+ {
+ std::pair<
+ typename first_order_reaction_rule_vector_map::iterator,
+ bool> x(first_order_cache_.insert(
+ std::make_pair(r1, reaction_rule_vector())));
+ boost::scoped_ptr<typename backend_type::reaction_rule_generator>
+ gen(backend_.query_reaction_rule(r1));
+ if (gen)
+ {
+ while (::valid(*gen))
+ {
+ typename backend_type::reaction_rule_type const r((*gen)());
+ typedef typename reaction_rule_type::rate_type rate_type;
+ rate_type rate;
+ try{
+ rate = boost::lexical_cast<rate_type>(r["k"]);
+ }
+ catch (boost::bad_lexical_cast &)
+ // There is no standard textual representation of infinity
+ // in the C++ standard, so boost throws a bad_lexical_cast
+ // for 'inf', just like for any other non-numerical text.
+ {
+ if(r["k"].compare("inf") == 0){
+ rate = std::numeric_limits<rate_type>::infinity();
+ }
+ else{
+ throw;
+ }
+ }
+ (*x.first).second.push_back(reaction_rule_type(
+ r.id(),
+ rate,
+ r.get_reactants(),
+ r.get_products()));
+ }
+ }
+ return (*x.first).second;
+ }
+ return (*i).second;
+ }
+
+ reaction_rule_vector const& query_reaction_rule(
+ species_id_type const& r1, species_id_type const& r2) const
+ {
+ typename second_order_reaction_rule_vector_map::const_iterator i(
+ second_order_cache_.find(std::make_pair(r1, r2)));
+ if (i == second_order_cache_.end())
+ {
+ std::pair<
+ typename second_order_reaction_rule_vector_map::iterator,
+ bool> x(second_order_cache_.insert(
+ std::make_pair(std::make_pair(r1, r2),
+ reaction_rule_vector())));
+ boost::scoped_ptr<typename backend_type::reaction_rule_generator>
+ gen(backend_.query_reaction_rule(r1, r2));
+ if (gen)
+ {
+ while (::valid(*gen))
+ {
+ typename backend_type::reaction_rule_type const r((*gen)());
+ typedef typename reaction_rule_type::rate_type rate_type;
+ rate_type rate;
+ try{
+ rate = boost::lexical_cast<rate_type>(r["k"]);
+ }
+ catch (boost::bad_lexical_cast &)
+ // There is no standard textual representation of infinity
+ // in the C++ standard, so boost throws a bad_lexical_cast
+ // for 'inf', just like for any other non-numerical text.
+ {
+ if(r["k"].compare("inf") == 0){
+ rate = std::numeric_limits<rate_type>::infinity();
+ }
+ else{
+ throw;
+ }
+ }
+ (*x.first).second.push_back(reaction_rule_type(
+ r.id(),
+ rate,
+ r.get_reactants(),
+ r.get_products()));
+ }
+ }
+ return (*x.first).second;
+ }
+ return (*i).second;
+ }
+
+ NetworkRulesWrapper(backend_type const& backend): backend_(backend) {}
+
+private:
+ mutable first_order_reaction_rule_vector_map first_order_cache_;
+ mutable second_order_reaction_rule_vector_map second_order_cache_;
+ backend_type const& backend_;
+};
+
+#endif /* NETWORK_RULES_WRAPPER_HPP */
diff --git a/ecell4/egfrd/legacy/ParticleID.hpp b/ecell4/egfrd/legacy/ParticleID.hpp
new file mode 100644
index 0000000..319da30
--- /dev/null
+++ b/ecell4/egfrd/legacy/ParticleID.hpp
@@ -0,0 +1,57 @@
+#ifndef PARTICLE_ID_HPP
+#define PARTICLE_ID_HPP
+
+#include <ecell4/core/config.h>
+
+#include <ostream>
+#if defined(HAVE_TR1_FUNCTIONAL)
+#include <tr1/functional>
+#elif defined(HAVE_STD_HASH)
+#include <functional>
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+#include <boost/functional/hash.hpp>
+#endif
+#include "Identifier.hpp"
+
+struct ParticleID: public Identifier<ParticleID, unsigned long long, int>
+{
+ typedef Identifier<ParticleID, unsigned long long, int> base_type;
+
+ ParticleID(value_type const& value = value_type(0, 0))
+ : base_type(value) {}
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<>
+struct hash<ParticleID>
+{
+ std::size_t operator()(ParticleID const& val) const
+ {
+ return static_cast<std::size_t>(val().first ^ val().second);
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const ParticleID& v)
+{
+ strm << "PID(" << v().first << ":" << v().second << ")";
+ return strm;
+}
+
+#endif /* PARTICLE_ID_HPP */
diff --git a/ecell4/egfrd/legacy/ParticleModel.cpp b/ecell4/egfrd/legacy/ParticleModel.cpp
new file mode 100644
index 0000000..05df607
--- /dev/null
+++ b/ecell4/egfrd/legacy/ParticleModel.cpp
@@ -0,0 +1,51 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include <algorithm>
+#include <boost/type_traits/remove_pointer.hpp>
+#include <boost/lexical_cast.hpp>
+
+#include "utils/fun_wrappers.hpp"
+
+#include "ParticleModel.hpp"
+
+ParticleModel::ParticleModel()
+{
+}
+
+ParticleModel::~ParticleModel()
+{
+}
+
+void ParticleModel::add_structure_type(boost::shared_ptr<structure_type_type> const& structure)
+{
+ std::pair<structure_type_map_type::iterator, bool> r(
+ structure_type_map_.insert(std::make_pair(structure->id(), structure)));
+ if (!r.second)
+ {
+ throw already_exists(
+ (boost::format("structure id \"%s\" is already used by %s") %
+ structure->id() %
+ boost::lexical_cast<std::string>(*(*(r.first)).second)).str());
+ }
+ structure->bind_to_model(this, structure->id());
+}
+
+boost::shared_ptr<ParticleModel::structure_type_type> ParticleModel::get_structure_type_by_id(structure_id_type const& id) const
+{
+ structure_type_map_type::const_iterator i(structure_type_map_.find(id));
+ if (structure_type_map_.end() == i)
+ {
+ throw not_found(boost::lexical_cast<std::string>(id));
+ }
+
+ return (*i).second;
+}
+
+ParticleModel::structure_type_range ParticleModel::get_structure_types() const
+{
+ return structure_type_range(
+ structure_type_iterator(structure_type_map_.begin(), structure_second_selector_type()),
+ structure_type_iterator(structure_type_map_.end(), structure_second_selector_type()));
+}
diff --git a/ecell4/egfrd/legacy/ParticleModel.hpp b/ecell4/egfrd/legacy/ParticleModel.hpp
new file mode 100644
index 0000000..0342107
--- /dev/null
+++ b/ecell4/egfrd/legacy/ParticleModel.hpp
@@ -0,0 +1,40 @@
+#ifndef PARTICLE_MODEL_HPP
+#define PARTICLE_MODEL_HPP
+
+#include "Defs.hpp"
+#include "Model.hpp"
+#include "StructureType.hpp"
+
+class ParticleModel: public Model
+{
+public:
+ typedef Model base_type;
+ typedef StructureType structure_type_type;
+ typedef structure_type_type::identifier_type structure_id_type;
+
+ typedef std::map<structure_id_type, boost::shared_ptr<structure_type_type> > structure_type_map_type;
+
+ typedef select_second<structure_type_map_type::value_type> structure_second_selector_type;
+
+public:
+ typedef boost::transform_iterator<structure_second_selector_type,
+ structure_type_map_type::const_iterator> structure_type_iterator;
+ typedef boost::iterator_range<structure_type_iterator> structure_type_range;
+
+public:
+ ParticleModel();
+
+ virtual ~ParticleModel();
+
+ boost::shared_ptr<structure_type_type> get_structure_type_by_id(structure_id_type const& id) const;
+
+ void add_structure_type(boost::shared_ptr<structure_type_type> const& structure);
+
+ structure_type_range get_structure_types() const;
+
+public:
+ structure_type_map_type structure_type_map_;
+};
+
+
+#endif /* MODEL_HPP */
diff --git a/ecell4/egfrd/legacy/ParticleSimulationStructure.hpp b/ecell4/egfrd/legacy/ParticleSimulationStructure.hpp
new file mode 100644
index 0000000..2406043
--- /dev/null
+++ b/ecell4/egfrd/legacy/ParticleSimulationStructure.hpp
@@ -0,0 +1,44 @@
+#ifndef PARTICLE_SIMULATION_STRUCTURE_HPP
+#define PARTICLE_SIMULATION_STRUCTURE_HPP
+
+#include "Structure.hpp"
+
+template<typename Ttraits_>
+struct ImmutativeStructureVisitor;
+
+template<typename Ttraits_>
+struct MutativeStructureVisitor;
+
+// template<typename Ttraits_>
+// struct ParticleSimulationStructure: public Structure<typename Ttraits_::world_type::traits_type>
+// {
+// typedef Ttraits_ traits_type;
+// typedef Structure<typename traits_type::world_type::traits_type> base_type;
+// typedef typename base_type::identifier_type identifier_type;
+//
+// virtual ~ParticleSimulationStructure() {}
+//
+// virtual void accept(ImmutativeStructureVisitor<traits_type> const&) const = 0;
+//
+// virtual void accept(MutativeStructureVisitor<traits_type> const&) = 0;
+//
+// ParticleSimulationStructure(identifier_type const& id): base_type(id) {}
+// };
+
+template<typename Ttraits_>
+struct ParticleSimulationStructure: public Structure<Ttraits_>
+{
+ typedef Ttraits_ traits_type;
+ typedef Structure<traits_type> base_type;
+ typedef typename base_type::identifier_type identifier_type;
+
+ virtual ~ParticleSimulationStructure() {}
+
+ virtual void accept(ImmutativeStructureVisitor<traits_type> const&) const = 0;
+
+ virtual void accept(MutativeStructureVisitor<traits_type> const&) = 0;
+
+ ParticleSimulationStructure(identifier_type const& id): base_type(id) {}
+};
+
+#endif /* PARTICLE_SIMULATION_STRUCTURE_HPP */
diff --git a/ecell4/egfrd/legacy/ParticleSimulatorFactory.hpp b/ecell4/egfrd/legacy/ParticleSimulatorFactory.hpp
new file mode 100644
index 0000000..c4f2b0d
--- /dev/null
+++ b/ecell4/egfrd/legacy/ParticleSimulatorFactory.hpp
@@ -0,0 +1,22 @@
+#ifndef PARTICLE_SIMULATOR_FACTORY_HPP
+#define PARTICLE_SIMULATOR_FACTORY_HPP
+
+#include <boost/noncopyable.hpp>
+#include "ParticleSimulator.hpp"
+#include "ParticleModel.hpp"
+
+template<typename Ttraits_>
+class ParticleSimulatorFactory
+{
+public:
+ typedef Ttraits_ traits_type;
+
+public:
+ ParticleSimulatorFactory() {}
+
+ virtual ~ParticleSimulatorFactory() {}
+
+ virtual ParticleSimulator<traits_type>* operator()(ParticleModel const& model) const = 0;
+};
+
+#endif /* PARTICLE_SIMULATION_HPP */
diff --git a/ecell4/egfrd/legacy/PlanarSurface.hpp b/ecell4/egfrd/legacy/PlanarSurface.hpp
new file mode 100644
index 0000000..a8f34d1
--- /dev/null
+++ b/ecell4/egfrd/legacy/PlanarSurface.hpp
@@ -0,0 +1,71 @@
+#ifndef PLANAR_SURFACE_HPP
+#define PLANAR_SURFACE_HPP
+
+#include <boost/bind.hpp>
+#include "Surface.hpp"
+#include "Plane.hpp"
+
+template<typename Ttraits_>
+class PlanarSurface
+ : public BasicSurfaceImpl<Ttraits_, Plane>
+{
+public:
+ typedef BasicSurfaceImpl<Ttraits_, Plane> base_type;
+ typedef typename base_type::traits_type traits_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::shape_type shape_type;
+ typedef typename base_type::rng_type rng_type;
+ typedef typename base_type::position_type position_type;
+ typedef typename base_type::length_type length_type;
+
+ virtual position_type random_position(rng_type& rng) const
+ {
+ return ::random_position(base_type::shape(), boost::bind(&rng_type::uniform, rng, -1., 1.));
+ }
+
+ virtual position_type random_vector(length_type const& r, rng_type& rng) const
+ {
+ return multiply(
+ normalize(
+ add(
+ multiply(
+ base_type::shape().units()[0], rng.uniform(-1., 1.)),
+ multiply(
+ base_type::shape().units()[1], rng.uniform(-1., 1.)))), r);
+ }
+
+ virtual position_type bd_displacement(length_type const& sigma, rng_type& rng) const
+ {
+ length_type const x(rng.gaussian(sigma)), y(rng.gaussian(sigma));
+ return add(
+ multiply(base_type::shape().unit_x(), x),
+ multiply(base_type::shape().unit_y(), y));
+ }
+
+ virtual length_type minimal_distance(length_type const& radius) const
+ {
+ // PlanarSurface has thickness of 0.
+ return radius * traits_type::MINIMAL_SEPARATION_FACTOR;
+ }
+
+ virtual void accept(ImmutativeStructureVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ virtual void accept(MutativeStructureVisitor<traits_type> const& visitor)
+ {
+ visitor(*this);
+ }
+
+ PlanarSurface(identifier_type const& id, shape_type const& shape)
+ : base_type(id, shape) {}
+};
+
+template<typename Ttraits_>
+inline typename PlanarSurface<Ttraits_>::shape_type const& shape(PlanarSurface<Ttraits_> const& obj)
+{
+ return obj.shape();
+}
+
+#endif /* PLANAR_SURFACE_HPP */
diff --git a/ecell4/egfrd/legacy/Plane.hpp b/ecell4/egfrd/legacy/Plane.hpp
new file mode 100644
index 0000000..20c3aaf
--- /dev/null
+++ b/ecell4/egfrd/legacy/Plane.hpp
@@ -0,0 +1,329 @@
+#ifndef PLANE_HPP
+#define PLANE_HPP
+
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/array.hpp>
+#include <boost/multi_array.hpp>
+#include <utility>
+#include <algorithm>
+#include "utils/array_helper.hpp"
+#include "Shape.hpp"
+#include "linear_algebra.hpp"
+
+class Plane;
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const Plane& v);
+
+class Plane
+{
+public:
+ /*
+ typedef T_ value_type;
+ typedef Vector3<T_> position_type;
+ typedef T_ length_type;
+ */
+ typedef ecell4::Position3 position_type;
+ typedef position_type::value_type value_type;
+ typedef position_type::value_type length_type;
+
+public:
+ Plane(position_type const& position = position_type())
+ : position_(position),
+ units_(array_gen(
+ create_vector<position_type>(1., 0., 0.),
+ create_vector<position_type>(0., 1., 0.),
+ create_vector<position_type>(0., 0., 1.))),
+ half_extent_(array_gen<length_type>(0.5, 0.5)) {}
+
+ template<typename Tarray_>
+ Plane(position_type const& position, Tarray_ const& half_extent)
+ : position_(position),
+ units_(array_gen(
+ create_vector<position_type>(1., 0., 0.),
+ create_vector<position_type>(0., 1., 0.),
+ create_vector<position_type>(0., 0., 1.)))
+ {
+ std::copy(boost::begin(half_extent), boost::end(half_extent),
+ boost::begin(half_extent_));
+ }
+
+ template<typename Tarray1, typename Tarray2>
+ Plane(position_type const& position,
+ Tarray1 const& units, Tarray2 const& half_extent)
+ : position_(position)
+ {
+ std::copy(boost::begin(units), boost::end(units),
+ boost::begin(units_));
+ std::copy(boost::begin(half_extent), boost::end(half_extent),
+ boost::begin(half_extent_));
+ }
+
+ template<typename Tarray_>
+ Plane(position_type const& position,
+ position_type const& vx,
+ position_type const& vy,
+ Tarray_ const& half_extent = array_gen<length_type>(0.5, 0.5))
+ : position_(position), units_(array_gen(vx, vy, cross_product(vx, vy)))
+ {
+ std::copy(boost::begin(half_extent), boost::end(half_extent),
+ boost::begin(half_extent_));
+ }
+
+ Plane(position_type const& position,
+ position_type const& vx,
+ position_type const& vy,
+ length_type const& half_lx,
+ length_type const& half_ly)
+ : position_(position), units_(array_gen(vx, vy, cross_product(vx, vy))),
+ half_extent_(array_gen<length_type>(half_lx, half_ly)) {}
+
+ position_type const& position() const
+ {
+ return position_;
+ }
+
+ position_type& position()
+ {
+ return position_;
+ }
+
+ position_type const& unit_x() const
+ {
+ return units_[0];
+ }
+
+ position_type& unit_x()
+ {
+ return units_[0];
+ }
+
+ position_type const& unit_y() const
+ {
+ return units_[1];
+ }
+
+ position_type& unit_y()
+ {
+ return units_[1];
+ }
+
+ position_type const& unit_z() const
+ {
+ return units_[2];
+ }
+
+ position_type& unit_z()
+ {
+ return units_[2];
+ }
+
+ boost::array<position_type, 3> const& units() const
+ {
+ return units_;
+ }
+
+ boost::array<position_type, 3>& units()
+ {
+ return units_;
+ }
+
+ length_type const Lx() const
+ {
+ return 2 * half_extent_[0];
+ }
+
+ length_type Lx()
+ {
+ return 2 * half_extent_[0];
+ }
+
+ length_type const Ly() const
+ {
+ return 2 * half_extent_[1];
+ }
+
+ length_type Ly()
+ {
+ return 2 * half_extent_[1];
+ }
+
+ boost::array<length_type, 2> const& half_extent() const
+ {
+ return half_extent_;
+ }
+
+ boost::array<length_type, 2>& half_extent()
+ {
+ return half_extent_;
+ }
+
+ bool operator==(const Plane& rhs) const
+ {
+ return position_ == rhs.position_ && units_ == rhs.units_ &&
+ half_extent_ == rhs.half_extent_;
+ }
+
+ bool operator!=(const Plane& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ std::string show(int precision)
+ {
+ std::ostringstream strm;
+ strm.precision(precision);
+ strm << *this;
+ return strm.str();
+ }
+
+protected:
+ position_type position_;
+ boost::array<position_type, 3> units_;
+ boost::array<length_type, 2> half_extent_;
+};
+
+
+inline boost::array<Plane::length_type, 3>
+to_internal(Plane const& obj, typename Plane::position_type const& pos)
+{
+ typedef typename Plane::position_type position_type;
+ position_type pos_vector(subtract(pos, obj.position()));
+
+ return array_gen<Plane::length_type>(
+ dot_product(pos_vector, obj.unit_x()),
+ dot_product(pos_vector, obj.unit_y()),
+ dot_product(pos_vector, obj.unit_z()));
+}
+
+
+inline std::pair<Plane::position_type,
+ Plane::length_type>
+projected_point(Plane const& obj, Plane::position_type const& pos)
+{
+ boost::array<Plane::length_type, 3> x_y_z(to_internal(obj, pos));
+ return std::make_pair(
+ add(add(obj.position(), multiply(obj.unit_x(), x_y_z[0])),
+ multiply(obj.unit_y(), x_y_z[1])),
+ x_y_z[2]);
+}
+
+
+inline Plane::length_type
+distance(Plane const& obj, Plane::position_type const& pos)
+{
+ typedef Plane::length_type length_type;
+ boost::array<length_type, 3> const x_y_z(to_internal(obj, pos));
+
+ length_type const dx(subtract(abs(x_y_z[0]), obj.half_extent()[0]));
+ length_type const dy(subtract(abs(x_y_z[1]), obj.half_extent()[1]));
+
+ if (dx < 0 && dy < 0) {
+ // Projected point of pos is on the plane.
+ // Probably an infinite plane anyway.
+ return x_y_z[2];
+ }
+
+ if (dx > 0)
+ {
+ if (dy > 0)
+ {
+ // Far away from plane.
+ return std::sqrt(gsl_pow_2(dx) + gsl_pow_2(dy) +
+ gsl_pow_2(x_y_z[2]));
+ }
+ else
+ {
+ return std::sqrt(gsl_pow_2(dx) + gsl_pow_2(x_y_z[2]));
+ }
+ }
+ else
+ {
+ if (dy > 0)
+ {
+ return std::sqrt(gsl_pow_2(dy) + gsl_pow_2(x_y_z[2]));
+ }
+ else
+ {
+ // Already tested above.
+ return x_y_z[2];
+ }
+ }
+}
+
+template<typename Trng>
+inline Plane::position_type
+random_position(Plane const& shape, Trng& rng)
+{
+ typedef Plane::length_type length_type;
+
+ // -1 < rng() < 1. See for example PlanarSurface.hpp.
+ return add(
+ shape.position(),
+ add(multiply(shape.units()[0], shape.half_extent()[0] * rng()),
+ multiply(shape.units()[1], shape.half_extent()[1] * rng())));
+}
+
+
+inline Plane const& shape(Plane const& shape)
+{
+ return shape;
+}
+
+
+inline Plane& shape(Plane& shape)
+{
+ return shape;
+}
+
+template<>
+struct is_shape<Plane>: public boost::mpl::true_ {};
+
+template<>
+struct shape_position_type<Plane>
+{
+ typedef Plane::position_type type;
+};
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const Plane& v)
+{
+ strm << "{" << v.position() << ", " << v.unit_x() << ", " << v.unit_y() << "," << v.Lx() << ", " << v.Ly() << "}";
+ return strm;
+}
+
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<>
+struct hash<Plane>
+{
+ typedef Plane argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<typename argument_type::position_type>()(val.position()) ^
+ hash<typename argument_type::position_type>()(val.unit_x()) ^
+ hash<typename argument_type::position_type>()(val.unit_y()) ^
+ hash<typename argument_type::length_type>()(val.half_extent()[0]) ^
+ hash<typename argument_type::length_type>()(val.half_extent()[1]);
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+#endif /* PLANE_HPP */
diff --git a/ecell4/egfrd/legacy/Point.hpp b/ecell4/egfrd/legacy/Point.hpp
new file mode 100644
index 0000000..40b5d7e
--- /dev/null
+++ b/ecell4/egfrd/legacy/Point.hpp
@@ -0,0 +1,44 @@
+#ifndef POINT_HPP
+#define POINT_HPP
+
+#include "Shape.hpp"
+#include "Vector3.hpp"
+
+#include "Position3Type.hpp"
+
+template<typename T_>
+struct shape_position_type<Vector3<T_> >
+{
+ typedef Vector3<T_> type;
+};
+
+template<typename T_>
+struct shape_length_type<Vector3<T_> >
+{
+ typedef T_ type;
+};
+
+template<typename T_>
+inline Vector3<T_> shape_position(Vector3<T_> const& v)
+{
+ return v;
+}
+
+
+template<>
+struct shape_position_type<ecell4::Position3>
+{
+ typedef ecell4::Position3 type;
+};
+
+template<>
+struct shape_length_type<ecell4::Position3>
+{
+ typedef ecell4::Position3::value_type type;
+};
+
+inline ecell4::Position3 shape_position(ecell4::Position3 const &v)
+{
+ return v;
+}
+#endif /* POINT_HPP */
diff --git a/ecell4/egfrd/legacy/PyEventScheduler.hpp b/ecell4/egfrd/legacy/PyEventScheduler.hpp
new file mode 100644
index 0000000..3b09e20
--- /dev/null
+++ b/ecell4/egfrd/legacy/PyEventScheduler.hpp
@@ -0,0 +1,6 @@
+#ifndef PY_EVENT_SCHEDULER_HPP
+#define PY_EVENT_SCHEDULER_HPP
+
+#include <boost/python.hpp>
+
+#endif /* PY_EVENT_SCHEDULER_HPP */
diff --git a/ecell4/egfrd/legacy/ReactionRule.hpp b/ecell4/egfrd/legacy/ReactionRule.hpp
new file mode 100644
index 0000000..7d5833f
--- /dev/null
+++ b/ecell4/egfrd/legacy/ReactionRule.hpp
@@ -0,0 +1,206 @@
+#ifndef REACTION_RULE_HPP
+#define REACTION_RULE_HPP
+
+#include <vector>
+#include <ostream>
+#include <algorithm>
+
+#include <boost/format.hpp>
+#include <boost/bind.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/lexical_cast.hpp>
+#include <boost/range/iterator_range.hpp>
+#include <ecell4/core/get_mapper_mf.hpp>
+
+#include "Defs.hpp"
+#include "utils/range_support.hpp"
+#include "exceptions.hpp"
+#include "utils.hpp"
+#include "SpeciesTypeID.hpp"
+#include "twofold_container.hpp"
+#include "utils/memberwise_compare.hpp"
+
+class NetworkRules;
+
+class ReactionRule
+{
+public:
+ typedef SpeciesTypeID species_type_id_type;
+
+private:
+ typedef std::vector<species_type_id_type> species_type_id_vector;
+ typedef ecell4::utils::get_mapper_mf<std::string, std::string>::type string_map_type;
+
+public:
+ typedef int identifier_type;
+ typedef string_map_type::const_iterator string_map_iterator;
+ typedef boost::iterator_range<string_map_iterator> attributes_range;
+
+ typedef species_type_id_vector::const_iterator species_type_id_iterator;
+ typedef boost::iterator_range<species_type_id_iterator> species_type_id_range;
+ typedef twofold_container<SpeciesTypeID> Reactants;
+
+public:
+ Reactants const& get_reactants() const
+ {
+ return reactants_;
+ }
+
+ void add_product(SpeciesTypeID const& s)
+ {
+ products_.insert(
+ std::lower_bound(products_.begin(), products_.end(), s),
+ s);
+ }
+
+ species_type_id_range get_products() const
+ {
+ return products_;
+ }
+
+ identifier_type const& id() const
+ {
+ return id_;
+ }
+
+ // package-private
+ identifier_type const& set_id(identifier_type const& val) const
+ {
+ id_ = val;
+ return id_;
+ }
+
+ std::string const& operator[](std::string const& name) const
+ {
+ string_map_type::const_iterator i(attrs_.find(name));
+ if (i == attrs_.end())
+ throw not_found((boost::format("key %s not found") % name).str());
+ return (*i).second;
+ }
+
+ std::string& operator[](std::string const& name)
+ {
+ return attrs_[name];
+ }
+
+ attributes_range attributes() const
+ {
+ return attributes_range(attrs_.begin(), attrs_.end());
+ }
+
+ ReactionRule()
+ : id_(), reactants_() {}
+
+ explicit ReactionRule(Reactants const& _reactants)
+ : id_(), reactants_(_reactants) {}
+
+ template<typename Trange_>
+ ReactionRule(Reactants const& _reactants, Trange_ const& products)
+ : id_(), reactants_(_reactants)
+ {
+ BOOST_ASSERT(reactants_.size() > 0);
+ std::for_each(boost::begin(products), boost::end(products),
+ boost::bind(&ReactionRule::add_product, this, _1));
+ std::stable_sort(products_.begin(), products_.end());
+ }
+
+private:
+ mutable identifier_type id_;
+ Reactants reactants_;
+ species_type_id_vector products_;
+ Real k_;
+ string_map_type attrs_;
+};
+
+inline bool operator<(ReactionRule const& lhs, ReactionRule const& rhs)
+{
+ int tmp = memberwise_compare(lhs.get_reactants(), rhs.get_reactants());
+ if (tmp > 0)
+ {
+ return false;
+ }
+ else if (tmp < 0)
+ {
+ return true;
+ }
+ return memberwise_compare(lhs.get_products(), rhs.get_products()) < 0;
+}
+
+inline bool operator==(ReactionRule const& lhs, ReactionRule const& rhs)
+{
+ return lhs.get_reactants() == rhs.get_reactants() &&
+ memberwise_compare(lhs.get_products(), rhs.get_products()) == 0;
+}
+
+inline bool operator!=(ReactionRule const& lhs, ReactionRule const& rhs)
+{
+ return !(lhs == rhs);
+}
+
+template<typename T2_>
+inline ReactionRule new_reaction_rule(SpeciesTypeID const& r1, T2_ const& products, Real k)
+{
+ ReactionRule retval((ReactionRule::Reactants(r1)));
+ retval["k"] = boost::lexical_cast<std::string>(k);
+ std::for_each(boost::begin(products), boost::end(products),
+ boost::bind(&ReactionRule::add_product, &retval, _1));
+ return retval;
+}
+
+template<typename T2_>
+inline ReactionRule new_reaction_rule(SpeciesTypeID const& r1, SpeciesTypeID const& r2, T2_ const& products, Real k)
+{
+ ReactionRule retval(ReactionRule::Reactants(r1, r2));
+ retval["k"] = boost::lexical_cast<std::string>(k);
+ std::for_each(boost::begin(products), boost::end(products),
+ boost::bind(&ReactionRule::add_product, &retval, _1));
+ return retval;
+}
+
+inline bool valid(ReactionRule const& r)
+{
+ return r.get_reactants().size() != 0;
+}
+
+template<typename Tchar_, typename Ttraits_>
+inline std::basic_ostream<Tchar_, Ttraits_>&
+operator<<(std::basic_ostream<Tchar_, Ttraits_>& out, ReactionRule const& r)
+{
+ bool first;
+ out << "ReactionRule(id=" << r.id() << ", reactants={";
+ first = true;
+ ReactionRule::Reactants const& reactants(r.get_reactants());
+ ReactionRule::species_type_id_range products(r.get_products());
+ for (typename boost::range_const_iterator<ReactionRule::Reactants>::type
+ i(boost::begin(reactants)), e(boost::end(reactants));
+ i != e; ++i)
+ {
+ if (!first)
+ {
+ out << ", ";
+ }
+ out << *i;
+ first = false;
+ }
+ out << "}, products={";
+ first = true;
+ for (typename boost::range_const_iterator<
+ ReactionRule::species_type_id_range>::type
+ i(boost::begin(products)), e(boost::end(products));
+ i != e; ++i)
+ {
+ if (!first)
+ {
+ out << ", ";
+ }
+ out << *i;
+ first = false;
+ }
+ out << "})";
+ return out;
+}
+
+#endif /* REACTION_RULE_HPP */
diff --git a/ecell4/egfrd/legacy/Region.hpp b/ecell4/egfrd/legacy/Region.hpp
new file mode 100644
index 0000000..e81961c
--- /dev/null
+++ b/ecell4/egfrd/legacy/Region.hpp
@@ -0,0 +1,92 @@
+#ifndef REGION_HPP
+#define REGION_HPP
+
+#include <ostream>
+#if defined(HAVE_TR1_FUNCTIONAL)
+#include <tr1/functional>
+#elif defined(HAVE_STD_HASH)
+#include <functional>
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+#include <boost/functional/hash.hpp>
+#endif
+
+#include <sstream>
+#include "ParticleSimulationStructure.hpp"
+#include "Box.hpp"
+
+template<typename Ttraits_>
+class Region: public ParticleSimulationStructure<Ttraits_>
+{
+public:
+ typedef ParticleSimulationStructure<Ttraits_> base_type;
+ typedef typename base_type::identifier_type identifier_type;
+
+public:
+ virtual ~Region() {}
+
+ Region(identifier_type const& id): base_type(id) {}
+};
+
+template<typename Ttraits_, typename Tshape_>
+class BasicRegionImpl: public Region<Ttraits_>
+{
+public:
+ typedef Region<Ttraits_> base_type;
+ typedef Tshape_ shape_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::length_type length_type;
+ typedef typename base_type::position_type position_type;
+
+public:
+ virtual ~BasicRegionImpl() {}
+
+ shape_type& shape()
+ {
+ return shape_;
+ }
+
+ shape_type const& shape() const
+ {
+ return shape_;
+ }
+
+ // virtual bool operator==(Structure<typename Ttraits_::world_type::traits_type> const& rhs) const
+ virtual bool operator==(Structure<Ttraits_> const& rhs) const
+ {
+ BasicRegionImpl const* _rhs(dynamic_cast<BasicRegionImpl const*>(&rhs));
+ return _rhs && base_type::id_ == rhs.id() && shape_ == _rhs->shape();
+ }
+
+ virtual std::size_t hash() const
+ {
+#if defined(HAVE_TR1_FUNCTIONAL)
+ using std::tr1::hash;
+#elif defined(HAVE_STD_HASH)
+ using std::hash;
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+ using boost::hash;
+#endif
+ return hash<identifier_type>()(base_type::id_) ^ hash<shape_type>()(shape());
+ }
+
+ virtual std::string as_string() const
+ {
+ std::ostringstream out;
+ out << "Region(" << base_type::id_ << ":" << shape() << ")";
+ return out.str();
+ }
+
+ std::pair<position_type, length_type>
+ projected_point(position_type const& pos) const
+ {
+ return ::projected_point(shape(), pos);
+ }
+
+ BasicRegionImpl(identifier_type const& id, shape_type const& shape)
+ : base_type(id), shape_(shape) {}
+
+protected:
+ shape_type shape_;
+};
+
+#endif /* REGION_HPP */
diff --git a/ecell4/egfrd/legacy/SerialIDGenerator.hpp b/ecell4/egfrd/legacy/SerialIDGenerator.hpp
new file mode 100644
index 0000000..e33ea9a
--- /dev/null
+++ b/ecell4/egfrd/legacy/SerialIDGenerator.hpp
@@ -0,0 +1,306 @@
+#ifndef SERIAL_ID_GENERATOR_HPP
+#define SERIAL_ID_GENERATOR_HPP
+
+#include <functional>
+#include <boost/type_traits/is_integral.hpp>
+
+namespace detail {
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_helper
+{
+ typedef typename Tid_::lot_type type;
+};
+
+template<typename Tid_>
+struct identifier_lot_helper<true, Tid_>
+{
+ typedef Tid_ type;
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_adder_helper: public std::binary_function<
+ Tid_, typename Tid_::lot_type, Tid_>
+{
+ Tid_ operator()(Tid_ const& lhs, typename Tid_::lot_type rhs)
+ {
+ return lhs.lot_add(rhs);
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_adder_helper<true, Tid_>: public std::binary_function<
+ Tid_, Tid_, Tid_>
+{
+ Tid_ operator()(Tid_ const& lhs, Tid_ const& rhs)
+ {
+ return lhs + rhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_advancer_helper: public std::binary_function<
+ Tid_&, typename Tid_::lot_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, typename Tid_::lot_type const& rhs)
+ {
+ lhs.lot_advance(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_advancer_helper<true, Tid_>: public std::binary_function<
+ Tid_&, Tid_, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, Tid_ const& rhs)
+ {
+ lhs += rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_retracer_helper: public std::binary_function<
+ Tid_&, typename Tid_::lot_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, typename Tid_::lot_type const& rhs)
+ {
+ lhs.lot_retrace(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_retracer_helper<true, Tid_>: public std::binary_function<
+ Tid_, Tid_, Tid_>
+{
+ Tid_& operator()(Tid_& lhs, Tid_ const& rhs)
+ {
+ lhs -= rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_lot_retriever_helper: public std::binary_function<
+ Tid_&, typename Tid_::lot_type, Tid_&>
+{
+ typename identifier_lot_helper<Vis_integral, Tid_>::type const& operator()(Tid_ const& lhs)
+ {
+ return lhs.lot();
+ }
+};
+
+template<typename Tid_>
+struct identifier_lot_retriever_helper<true, Tid_>: public std::binary_function<
+ Tid_, Tid_, Tid_>
+{
+ typename identifier_lot_helper<true, Tid_>::type& operator()(Tid_& lhs)
+ {
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_helper
+{
+ typedef typename Tid_::serial_type type;
+};
+
+template<typename Tid_>
+struct identifier_serial_helper<true, Tid_>
+{
+ typedef Tid_ type;
+};
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_advancer_helper: public std::binary_function<
+ Tid_&, typename Tid_::serial_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, typename Tid_::serial_type const& rhs)
+ {
+ lhs.serial_advance(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_serial_advancer_helper<true, Tid_>: public std::binary_function<
+ Tid_&, Tid_, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, Tid_ const& rhs)
+ {
+ lhs += rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_retracer_helper: public std::binary_function<
+ Tid_&, typename Tid_::serial_type, Tid_&>
+{
+ Tid_& operator()(Tid_& lhs, typename Tid_::serial_type const& rhs)
+ {
+ lhs.serial_retrace(rhs);
+ return lhs;
+ }
+};
+
+template<typename Tid_>
+struct identifier_serial_retracer_helper<true, Tid_>: public std::binary_function<
+ Tid_, Tid_, Tid_>
+{
+ Tid_& operator()(Tid_& lhs, Tid_ const& rhs)
+ {
+ lhs -= rhs;
+ return lhs;
+ }
+};
+
+template<bool Vis_integral, typename Tid_>
+struct identifier_serial_retriever_helper: public std::binary_function<
+ Tid_&, typename Tid_::serial_type, Tid_&>
+{
+ typename identifier_serial_helper<Vis_integral, Tid_>::type const& operator()(Tid_ const& lhs)
+ {
+ return lhs.serial();
+ }
+};
+
+template<typename Tid_>
+struct identifier_serial_retriever_helper<true, Tid_>: public std::binary_function<
+ Tid_, Tid_, Tid_>
+{
+ typename identifier_serial_helper<true, Tid_>::type& operator()(Tid_& lhs)
+ {
+ return lhs;
+ }
+};
+
+} // namespace detail
+
+template<typename Tid_>
+struct identifier_lot: public detail::identifier_lot_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_adder
+ : public detail::identifier_lot_adder_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_advancer
+ : public detail::identifier_lot_advancer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_retracer
+ : public detail::identifier_lot_retracer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_lot_retriever
+ : public detail::identifier_lot_retriever_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial: public detail::identifier_serial_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial_advancer
+ : public detail::identifier_serial_advancer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial_retracer
+ : public detail::identifier_serial_retracer_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+struct identifier_serial_retriever
+ : public detail::identifier_serial_retriever_helper<
+ boost::is_integral<Tid_>::value, Tid_>
+{
+};
+
+template<typename Tid_>
+Tid_ lot_add(Tid_ const& lhs, typename identifier_lot<Tid_>::type const& rhs)
+{
+ return identifier_lot_adder<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+Tid_& lot_advance(Tid_& lhs, typename identifier_lot<Tid_>::type const& rhs)
+
+{
+ return identifier_lot_advancer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+Tid_& lot_retrace(Tid_& lhs, typename identifier_lot<Tid_>::type const& rhs)
+{
+ return identifier_lot_retracer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+typename identifier_lot<Tid_>::type lot(Tid_& lhs)
+{
+ return identifier_lot_retriever<Tid_>()(lhs);
+}
+
+template<typename Tid_>
+Tid_& serial_advance(Tid_& lhs, typename identifier_serial<Tid_>::type const& rhs)
+{
+ return identifier_serial_advancer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+Tid_& serial_retrace(Tid_& lhs, typename identifier_serial<Tid_>::type const& rhs)
+{
+ return identifier_serial_retracer<Tid_>()(lhs, rhs);
+}
+
+template<typename Tid_>
+typename identifier_serial<Tid_>::type serial(Tid_& lhs)
+{
+ return identifier_serial_retriever<Tid_>()(lhs);
+}
+
+template<typename Tid_>
+struct SerialIDGenerator
+{
+ typedef Tid_ identifier_type;
+ typedef typename identifier_lot<identifier_type>::type lot_type;
+
+ SerialIDGenerator(lot_type const& lot = lot_type())
+ : next_(lot_add(identifier_type(), lot))
+ {
+ }
+
+ identifier_type operator()()
+ {
+ return serial_advance(next_, 1);
+ }
+
+private:
+ identifier_type next_;
+};
+
+#endif /* SERIAL_ID_GENERATOR_HPP */
diff --git a/ecell4/egfrd/legacy/Shape.hpp b/ecell4/egfrd/legacy/Shape.hpp
new file mode 100644
index 0000000..7b5d971
--- /dev/null
+++ b/ecell4/egfrd/legacy/Shape.hpp
@@ -0,0 +1,100 @@
+#ifndef SHAPE_HPP
+#define SHAPE_HPP
+
+#include <boost/type_traits/remove_cv.hpp>
+#include "Vector3.hpp"
+#include "Position3Type.hpp"
+#include "geometry.hpp"
+
+template<typename Tshape_>
+struct is_shape: public boost::mpl::false_ {};
+
+// template<typename Tobj_>
+// inline typename Tobj_::shape_type const& shape(Tobj_ const& obj)
+// {
+// return obj.shape();
+// }
+
+//XXX: See Shell.hpp and ParticleTraits.hpp
+// template<typename Tobj_>
+// inline typename Tobj_::shape_type& shape(Tobj_& obj)
+// {
+// return obj.shape();
+// }
+//
+// template<typename Tshape_>
+// inline Tshape_ offset(Tshape_ const& shape, typename Tshape_::position_type off,
+// typename boost::enable_if<is_shape<Tshape_> >::type* = 0)
+// {
+// Tshape_ retval(shape);
+// retval.position() += off;
+// return retval;
+// }
+
+template<typename T_>
+struct shape_position_type
+{
+ struct argument_is_not_a_shape;
+ static const std::size_t x = sizeof(argument_is_not_a_shape);
+};
+
+template<typename T_>
+struct shape_length_type
+{
+ typedef typename element_type_of<typename shape_position_type<typename boost::remove_cv<T_>::type >::type>::type type;
+};
+
+template<typename T_>
+inline typename shape_position_type<T_>::type const& shape_position(T_ const& shape,
+ typename boost::enable_if<is_shape<T_> >::type* = 0)
+{
+ return shape.position();
+}
+
+template<typename T_>
+inline typename shape_position_type<T_>::type& shape_position(T_& shape,
+ typename boost::enable_if<is_shape<T_> >::type* = 0)
+{
+ return shape.position();
+}
+
+template<typename T_>
+inline typename shape_length_type<T_>::type const& shape_size(T_ const& shape,
+ typename boost::enable_if<is_shape<T_> >::type* = 0)
+{
+}
+
+template<typename T_>
+inline typename shape_length_type<T_>::type& shape_size(T_& shape,
+ typename boost::enable_if<is_shape<T_> >::type* = 0)
+{
+}
+
+template< typename T1_, typename T2_ >
+inline typename shape_length_type<T1_>::type
+distance_cyclic(
+ T1_ const& p1, T2_ const& p2,
+ typename shape_length_type<T1_>::type const& world_size,
+ typename boost::enable_if<is_shape<T1_> >::type* = 0)
+{
+ return distance(p1, cyclic_transpose(p2, shape_position(p1), world_size));
+}
+
+template< typename T1_, typename T2_ >
+inline typename shape_length_type<T1_>::type
+distance_cyclic(
+ T1_ const& p1, T2_ const& p2,
+ typename shape_position_type<T1_>::type const& edge_lengths,
+ typename boost::enable_if<is_shape<T1_> >::type* = 0)
+{
+ return distance(p1, cyclic_transpose(p2, shape_position(p1), edge_lengths));
+}
+
+template<typename T, typename Trng>
+inline typename shape_position_type<T>::type
+random_position(T const& shape, Trng const& rng)
+{
+ return random_position(shape, const_cast<Trng&>(rng));
+}
+
+#endif /* SHAPE_HPP */
diff --git a/ecell4/egfrd/legacy/SpeciesInfo.hpp b/ecell4/egfrd/legacy/SpeciesInfo.hpp
new file mode 100644
index 0000000..ee2d928
--- /dev/null
+++ b/ecell4/egfrd/legacy/SpeciesInfo.hpp
@@ -0,0 +1,97 @@
+#ifndef SPECIES_INFO_HPP
+#define SPECIES_INFO_HPP
+
+#include <set>
+#include <string>
+#include <ostream>
+#include "Defs.hpp"
+
+template<typename Tid_, typename TD_, typename Tlen_, typename Tstructure_id_>
+struct SpeciesInfo
+{
+ typedef Tid_ identifier_type;
+ typedef TD_ D_type;
+ typedef TD_ v_type;
+ typedef Tlen_ length_type;
+ typedef Tstructure_id_ structure_id_type;
+
+ identifier_type const& id() const
+ {
+ return id_;
+ }
+
+ length_type const& radius() const
+ {
+ return radius_;
+ }
+
+ length_type& radius()
+ {
+ return radius_;
+ }
+
+ structure_id_type const& structure_id() const
+ {
+ return structure_id_;
+ }
+
+ structure_id_type& structure_id()
+ {
+ return structure_id_;
+ }
+
+ D_type const& D() const
+ {
+ return diffusion_coef_;
+ }
+
+ D_type& D()
+ {
+ return diffusion_coef_;
+ }
+
+ v_type const& v() const
+ {
+ return drift_velocity_;
+ }
+
+ v_type& v()
+ {
+ return drift_velocity_;
+ }
+
+ bool operator==(SpeciesInfo const& rhs) const
+ {
+ return id_ == rhs.id() && diffusion_coef_ == rhs.D() && drift_velocity_ == rhs.v() &&
+ radius_ == rhs.radius() && structure_id_ == rhs.structure_id();
+ }
+
+ bool operator!=(SpeciesInfo const& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ SpeciesInfo() {}
+
+ SpeciesInfo(identifier_type const& id, D_type const& D = 0.,
+ length_type const& r = 0., structure_id_type const& s = "", v_type const& v = 0.)
+ : id_(id), diffusion_coef_(D), drift_velocity_(v), radius_(r), structure_id_(s) {}
+
+private:
+
+ identifier_type id_;
+ D_type diffusion_coef_;
+ v_type drift_velocity_;
+ length_type radius_;
+ structure_id_type structure_id_;
+};
+
+template<typename Tchar_, typename Ttraits_, typename Tid_, typename TD_, typename Tlen_, typename Tstructure_id_>
+inline std::basic_ostream<Tchar_, Ttraits_>&
+operator<<(std::basic_ostream<Tchar_, Ttraits_>& strm, const SpeciesInfo<Tid_, TD_, Tlen_, Tstructure_id_>& s)
+{
+ strm << "SpeciesInfo(id=" << s.id() << ", D=" << s.D() << ", v=" << s.v() << ", radius=" << s.radius() << ", surface=" << s.structure_id() << ")";
+ return strm;
+}
+
+#endif /* SPECIES_INFO_HPP */
diff --git a/ecell4/egfrd/legacy/SpeciesType.cpp b/ecell4/egfrd/legacy/SpeciesType.cpp
new file mode 100644
index 0000000..1fa1c6d
--- /dev/null
+++ b/ecell4/egfrd/legacy/SpeciesType.cpp
@@ -0,0 +1,32 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include "SpeciesType.hpp"
+
+SpeciesType::identifier_type const& SpeciesType::id() const
+{
+ if (!model_)
+ {
+ throw illegal_state("not bound to Model");
+ }
+ return id_;
+}
+
+std::string const& SpeciesType::operator[](std::string const& name) const
+{
+ string_map_type::const_iterator i(attrs_.find(name));
+ if (i == attrs_.end())
+ throw not_found((boost::format("key %s not found") % name).str());
+ return (*i).second;
+}
+
+std::string& SpeciesType::operator[](std::string const& name)
+{
+ return attrs_[name];
+}
+
+SpeciesType::attributes_range SpeciesType::attributes() const
+{
+ return attributes_range(attrs_.begin(), attrs_.end());
+}
diff --git a/ecell4/egfrd/legacy/SpeciesType.hpp b/ecell4/egfrd/legacy/SpeciesType.hpp
new file mode 100644
index 0000000..91c6cb2
--- /dev/null
+++ b/ecell4/egfrd/legacy/SpeciesType.hpp
@@ -0,0 +1,81 @@
+#ifndef SPECIES_TYPE_HPP
+#define SPECIES_TYPE_HPP
+
+#include <ostream>
+#include <string>
+#include <boost/format.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/iterator_range.hpp>
+
+#include "SpeciesTypeID.hpp"
+
+#include "exceptions.hpp"
+#include <ecell4/core/get_mapper_mf.hpp>
+
+class Model;
+
+class SpeciesType
+{
+ friend class Model;
+private:
+ typedef ecell4::utils::get_mapper_mf<std::string, std::string>::type string_map_type;
+
+public:
+ typedef SpeciesTypeID identifier_type;
+ typedef string_map_type::const_iterator string_map_iterator;
+ typedef boost::iterator_range<string_map_iterator> attributes_range;
+
+public:
+ identifier_type const& id() const;
+
+ std::string const& operator[](std::string const& name) const;
+
+ std::string& operator[](std::string const& name);
+
+ attributes_range attributes() const;
+
+ Model* model() const
+ {
+ return model_;
+ }
+
+ SpeciesType(): model_(0) {}
+
+protected:
+ void bind_to_model(Model* model, identifier_type const& id)
+ {
+ model_ = model;
+ id_ = id;
+ }
+
+private:
+ Model* model_;
+ identifier_type id_;
+ string_map_type attrs_;
+};
+
+template<typename Tchar_, typename Ttraits_>
+inline std::basic_ostream<Tchar_, Ttraits_>&
+operator<<(std::basic_ostream<Tchar_, Ttraits_>& out, const SpeciesType& v)
+{
+ bool first = true;
+ out << "SpeciesType(id=" << v.id() << ", attributes={";
+
+ typename SpeciesType::attributes_range attributes(v.attributes());
+ for (typename boost::range_const_iterator<
+ typename SpeciesType::attributes_range>::type
+ i(attributes.begin()), e(attributes.end()); i != e; ++i)
+ {
+ typename boost::range_value<typename SpeciesType::attributes_range>::type
+ const& pair(*i);
+ if (!first)
+ out << ", ";
+ out << pair.first << ":" << pair.second;
+ first = false;
+ }
+ out << "})";
+ return out;
+}
+
+#endif /* SPECIES_TYPE_HPP */
diff --git a/ecell4/egfrd/legacy/SpeciesTypeID.hpp b/ecell4/egfrd/legacy/SpeciesTypeID.hpp
new file mode 100644
index 0000000..5bfb0fa
--- /dev/null
+++ b/ecell4/egfrd/legacy/SpeciesTypeID.hpp
@@ -0,0 +1,57 @@
+#ifndef SPECIES_TYPE_ID_HPP
+#define SPECIES_TYPE_ID_HPP
+
+#include <ecell4/core/config.h>
+
+#include <ostream>
+#if defined(HAVE_TR1_FUNCTIONAL)
+#include <tr1/functional>
+#elif defined(HAVE_STD_HASH)
+#include <functional>
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+#include <boost/functional/hash.hpp>
+#endif
+#include "Identifier.hpp"
+
+struct SpeciesTypeID: public Identifier<SpeciesTypeID, unsigned long long, int>
+{
+ typedef Identifier<SpeciesTypeID, unsigned long long, int> base_type;
+
+ SpeciesTypeID(value_type const& value = value_type(0, 0))
+ : base_type(value) {}
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<>
+struct hash<SpeciesTypeID>
+{
+ std::size_t operator()(SpeciesTypeID const& val) const
+ {
+ return static_cast<std::size_t>(val().first ^ val().second);
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const SpeciesTypeID& v)
+{
+ strm << "SID(" << v().first << ":" << v().second << ")";
+ return strm;
+}
+
+#endif /* SPECIES_TYPE_ID_HPP */
diff --git a/ecell4/egfrd/legacy/Sphere.hpp b/ecell4/egfrd/legacy/Sphere.hpp
new file mode 100644
index 0000000..238cd4f
--- /dev/null
+++ b/ecell4/egfrd/legacy/Sphere.hpp
@@ -0,0 +1,184 @@
+#ifndef SPHERE_HPP
+#define SPHERE_HPP
+
+#include <ostream>
+#include "Vector3.hpp"
+#include "Position3Type.hpp"
+#include "Shape.hpp"
+
+class Sphere;
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const Sphere& v);
+
+class Sphere
+{
+public:
+ /*
+ typedef T_ value_type;
+ typedef Vector3<T_> position_type;
+ typedef T_ length_type;
+ */
+ typedef ecell4::Position3 position_type;
+ typedef position_type::value_type value_type;
+ typedef position_type::value_type length_type;
+
+public:
+ Sphere()
+ : position_(), radius_(0) {}
+
+ Sphere(const position_type& position, const length_type& radius)
+ : position_(position), radius_(radius) {}
+
+ bool operator==(const Sphere& rhs) const
+ {
+ return position_ == rhs.position_ && radius_ == rhs.radius_;
+ }
+
+ bool operator!=(const Sphere& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ position_type const& position() const
+ {
+ return position_;
+ }
+
+ position_type& position()
+ {
+ return position_;
+ }
+
+ length_type const& radius() const
+ {
+ return radius_;
+ }
+
+ length_type& radius()
+ {
+ return radius_;
+ }
+
+ std::string show(int precision)
+ {
+ std::ostringstream strm;
+ strm.precision(precision);
+ strm << *this;
+ return strm.str();
+ }
+
+private:
+ position_type position_;
+ length_type radius_;
+};
+
+template<typename Tstrm_, typename Ttraits_>
+inline std::basic_ostream<Tstrm_, Ttraits_>& operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm,
+ const Sphere& v)
+{
+ strm << "{" << v.position() << ", " << v.radius() << "}";
+ return strm;
+}
+
+
+inline std::pair<Sphere::position_type,
+ Sphere::length_type>
+projected_point(Sphere const& obj,
+ Sphere::position_type const& pos)
+{
+ // Todo. If we ever need it.
+ // The projection of a point on a sphere.
+ return std::make_pair(Sphere::position_type(),
+ Sphere::length_type());
+}
+
+
+inline Sphere::length_type
+distance(Sphere const& obj, Sphere::position_type const& pos)
+{
+ return distance(pos, obj.position()) - obj.radius();
+}
+
+
+inline Sphere const& shape(Sphere const& shape)
+{
+ return shape;
+}
+
+
+inline Sphere& shape(Sphere& shape)
+{
+ return shape;
+}
+
+template<typename Trng>
+inline Sphere::position_type
+random_position(Sphere const& shape, Trng& rng)
+{
+ return add(shape.position(),
+ create_vector<Sphere::position_type>(
+ shape.radius() * rng(),
+ shape.radius() * rng(),
+ shape.radius() * rng()));
+}
+
+template<>
+struct is_shape<Sphere>: public boost::mpl::true_ {};
+
+template<>
+struct shape_position_type<Sphere> {
+ typedef Sphere::position_type type;
+};
+
+template<>
+struct shape_position_type<const Sphere> {
+ typedef Sphere::position_type type;
+};
+
+template<>
+struct shape_length_type<Sphere> {
+ typedef Sphere::length_type type;
+};
+
+
+inline typename shape_length_type<Sphere>::type const& shape_size(Sphere const& shape)
+{
+ return shape.radius();
+}
+
+
+inline typename shape_length_type<Sphere>::type& shape_size(Sphere &shape)
+{
+ return shape.radius();
+}
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<>
+struct hash<Sphere>
+{
+ typedef Sphere argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<typename argument_type::position_type>()(val.position()) ^
+ hash<typename argument_type::length_type>()(val.radius());
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+#endif /* SPHERE_HPP */
diff --git a/ecell4/egfrd/legacy/SphericalSurface.hpp b/ecell4/egfrd/legacy/SphericalSurface.hpp
new file mode 100644
index 0000000..875f28d
--- /dev/null
+++ b/ecell4/egfrd/legacy/SphericalSurface.hpp
@@ -0,0 +1,54 @@
+#ifndef SPHERICAL_SURFACE_HPP
+#define SPHERICAL_SURFACE_HPP
+
+#include "Surface.hpp"
+#include "Sphere.hpp"
+
+template<typename Ttraits_>
+class SphericalSurface
+ : public BasicSurfaceImpl<Ttraits_, Sphere >
+{
+public:
+ typedef BasicSurfaceImpl<Ttraits_, Sphere > base_type;
+ typedef typename base_type::traits_type traits_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::shape_type shape_type;
+ typedef typename base_type::rng_type rng_type;
+ typedef typename base_type::position_type position_type;
+ typedef typename base_type::length_type length_type;
+
+ virtual position_type random_position(rng_type& rng) const
+ {
+ return position_type(); // TODO
+ }
+
+ virtual position_type random_vector(length_type const& r, rng_type& rng) const
+ {
+ return position_type(); // TODO
+ }
+
+ virtual position_type bd_displacement(length_type const& r, rng_type& rng) const
+ {
+ return position_type(); // TODO
+ }
+
+ virtual length_type minimal_distance(length_type const& radius) const
+ {
+ return 0.; // TODO
+ }
+
+ virtual void accept(ImmutativeStructureVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ virtual void accept(MutativeStructureVisitor<traits_type> const& visitor)
+ {
+ visitor(*this);
+ }
+
+ SphericalSurface(identifier_type const& id, shape_type const& shape)
+ : base_type(id, shape) {}
+};
+
+#endif /* SPHERICAL_SURFACE_HPP */
diff --git a/ecell4/egfrd/legacy/Structure.hpp b/ecell4/egfrd/legacy/Structure.hpp
new file mode 100644
index 0000000..04d598f
--- /dev/null
+++ b/ecell4/egfrd/legacy/Structure.hpp
@@ -0,0 +1,114 @@
+#ifndef STRUCTURE_HPP
+#define STRUCTURE_HPP
+
+#include <ostream>
+#if defined(HAVE_TR1_FUNCTIONAL)
+#include <tr1/functional>
+#elif defined(HAVE_STD_HASH)
+#include <functional>
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+#include <boost/functional/hash.hpp>
+#endif
+
+#include <sstream>
+#include "Vector3.hpp"
+#include "Position3Type.hpp"
+
+template<typename Ttraits_>
+class Structure
+{
+public:
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::rng_type rng_type;
+ typedef typename traits_type::structure_id_type identifier_type;
+ typedef typename traits_type::length_type length_type;
+ typedef typename traits_type::position_type position_type;
+ typedef std::pair<position_type, length_type> projected_type;
+
+public:
+ virtual ~Structure() {}
+
+ identifier_type const& id() const
+ {
+ return id_;
+ }
+
+ virtual bool operator==(Structure const& rhs) const
+ {
+ return id_ == rhs.id();
+ }
+
+ bool operator!=(Structure const& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ virtual position_type random_position(rng_type& rng) const = 0;
+
+ virtual position_type random_vector(length_type const& r, rng_type& rng) const = 0;
+
+ virtual position_type bd_displacement(length_type const& r, rng_type& rng) const = 0;
+
+ virtual projected_type projected_point(position_type const& pos) const = 0;
+
+ virtual std::size_t hash() const
+ {
+#if defined(HAVE_TR1_FUNCTIONAL)
+ using std::tr1::hash;
+#elif defined(HAVE_STD_HASH)
+ using std::hash;
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+ using boost::hash;
+#endif
+ return hash<identifier_type>()(id_);
+ }
+
+ virtual std::string as_string() const
+ {
+ std::ostringstream out;
+ out << "Structure(" << id() << ")";
+ return out.str();
+ }
+
+ Structure(identifier_type const& id)
+ : id_(id) {}
+
+protected:
+ identifier_type id_;
+};
+
+template<typename Tstrm, typename Ttraits, typename T_traits>
+inline std::basic_ostream<Tstrm, Ttraits>& operator<<(std::basic_ostream<Tstrm, Ttraits>& strm, const Structure<T_traits>& v)
+{
+ strm << v.as_string();
+ return strm;
+}
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<typename Ttraits>
+struct hash<Structure<Ttraits> >
+{
+ typedef Structure<Ttraits> argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return val.hash();
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+#endif /* STRUCTURE_HPP */
diff --git a/ecell4/egfrd/legacy/StructureType.cpp b/ecell4/egfrd/legacy/StructureType.cpp
new file mode 100644
index 0000000..8181f58
--- /dev/null
+++ b/ecell4/egfrd/legacy/StructureType.cpp
@@ -0,0 +1,32 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include "StructureType.hpp"
+
+StructureType::identifier_type const& StructureType::id() const
+{
+ if (!model_)
+ {
+ throw illegal_state("not bound to Model");
+ }
+ return id_;
+}
+
+std::string const& StructureType::operator[](std::string const& name) const
+{
+ string_map_type::const_iterator i(attrs_.find(name));
+ if (i == attrs_.end())
+ throw not_found((boost::format("key %s not found") % name).str());
+ return (*i).second;
+}
+
+std::string& StructureType::operator[](std::string const& name)
+{
+ return attrs_[name];
+}
+
+StructureType::attributes_range StructureType::attributes() const
+{
+ return attributes_range(attrs_.begin(), attrs_.end());
+}
diff --git a/ecell4/egfrd/legacy/StructureType.hpp b/ecell4/egfrd/legacy/StructureType.hpp
new file mode 100644
index 0000000..379aaad
--- /dev/null
+++ b/ecell4/egfrd/legacy/StructureType.hpp
@@ -0,0 +1,79 @@
+#ifndef STRUCTURE_TYPE_HPP
+#define STRUCTURE_TYPE_HPP
+
+#include <ostream>
+#include <string>
+#include <boost/format.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/iterator_range.hpp>
+
+#include "exceptions.hpp"
+#include <ecell4/core/get_mapper_mf.hpp>
+
+class ParticleModel;
+
+class StructureType
+{
+ friend class ParticleModel;
+private:
+ typedef ecell4::utils::get_mapper_mf<std::string, std::string>::type string_map_type;
+
+public:
+ typedef std::string identifier_type;
+ typedef string_map_type::const_iterator string_map_iterator;
+ typedef boost::iterator_range<string_map_iterator> attributes_range;
+
+public:
+ identifier_type const& id() const;
+
+ std::string const& operator[](std::string const& name) const;
+
+ std::string& operator[](std::string const& name);
+
+ attributes_range attributes() const;
+
+ ParticleModel* model() const
+ {
+ return model_;
+ }
+
+ StructureType(): model_(0) {}
+
+protected:
+ void bind_to_model(ParticleModel* model, identifier_type const& id)
+ {
+ model_ = model;
+ id_ = id;
+ }
+
+private:
+ ParticleModel* model_;
+ identifier_type id_;
+ string_map_type attrs_;
+};
+
+template<typename Tchar_, typename Ttraits_>
+inline std::basic_ostream<Tchar_, Ttraits_>&
+operator<<(std::basic_ostream<Tchar_, Ttraits_>& out, const StructureType& v)
+{
+ bool first = true;
+ out << "StructureType(id=" << v.id() << ", attributes={";
+
+ typename StructureType::attributes_range attributes(v.attributes());
+ for (typename boost::range_const_iterator<
+ typename StructureType::attributes_range>::type
+ i(attributes.begin()), e(attributes.end()); i != e; ++i)
+ {
+ typename boost::range_value<typename StructureType::attributes_range>::type
+ const& pair(*i);
+ if (!first)
+ out << ", ";
+ out << pair.first << ":" << pair.second;
+ first = false;
+ }
+ out << "})";
+ return out;
+}
+
+#endif /* STRUCTURE_TYPE_HPP */
diff --git a/ecell4/egfrd/legacy/StructureUtils.hpp b/ecell4/egfrd/legacy/StructureUtils.hpp
new file mode 100644
index 0000000..bc9e037
--- /dev/null
+++ b/ecell4/egfrd/legacy/StructureUtils.hpp
@@ -0,0 +1,111 @@
+#ifndef STRUCTURE_UTILS_HPP
+#define STRUCTURE_UTILS_HPP
+
+#include <string>
+#include <typeinfo>
+#include "linear_algebra.hpp"
+#include "geometry.hpp"
+#include "exceptions.hpp"
+#include "Surface.hpp"
+#include "Region.hpp"
+
+template<typename Tsim_>
+struct StructureUtils
+{
+ typedef Tsim_ simulator_type;
+ typedef typename simulator_type::traits_type traits_type;
+ typedef typename traits_type::world_type::position_type position_type;
+ typedef typename traits_type::world_type::length_type length_type;
+ typedef typename traits_type::world_type::structure_id_type structure_id_type;
+ typedef typename traits_type::world_type::structure_type structure_type;
+ typedef typename simulator_type::surface_type surface_type;
+ typedef typename simulator_type::region_type region_type;
+ typedef typename simulator_type::sphere_type sphere_type;
+ typedef typename simulator_type::cylinder_type cylinder_type;
+ typedef typename simulator_type::box_type box_type;
+ typedef typename simulator_type::plane_type plane_type;
+ typedef typename simulator_type::spherical_surface_type spherical_surface_type;
+ typedef typename simulator_type::cylindrical_surface_type cylindrical_surface_type;
+ typedef typename simulator_type::planar_surface_type planar_surface_type;
+ typedef typename simulator_type::cuboidal_region_type cuboidal_region_type;
+ typedef typename simulator_type::world_type::traits_type::rng_type rng_type;
+
+ static planar_surface_type* create_planar_surface(
+ structure_id_type const& id,
+ position_type const& corner,
+ position_type const& unit_x,
+ position_type const& unit_y,
+ length_type const& lx,
+ length_type const& ly)
+ {
+ BOOST_ASSERT(is_cartesian_versor(unit_x));
+ BOOST_ASSERT(is_cartesian_versor(unit_y));
+ BOOST_ASSERT(is_cartesian_versor(cross_product(unit_x, unit_y)));
+
+ const length_type half_lx(lx / 2);
+ const length_type half_ly(ly / 2);
+
+ const position_type pos(add(add(corner, multiply(unit_x, half_lx)),
+ multiply(unit_y, half_ly)));
+
+ return new planar_surface_type(id,
+ plane_type(pos, unit_x, unit_y,
+ half_lx, half_ly));
+ }
+
+ static spherical_surface_type* create_spherical_surface(
+ structure_id_type const& id,
+ position_type const& pos,
+ length_type const& radius)
+ {
+ return new spherical_surface_type(id, sphere_type(pos, radius));
+ }
+
+ static cylindrical_surface_type* create_cylindrical_surface(
+ structure_id_type const& id,
+ position_type const& corner,
+ length_type const& radius,
+ position_type const& unit_z,
+ length_type const& length)
+ {
+ BOOST_ASSERT(is_cartesian_versor(unit_z));
+
+ const length_type half_length(length / 2);
+ const position_type pos(add(corner, multiply(unit_z, half_length)));
+
+ return new cylindrical_surface_type(id,
+ cylinder_type(pos, radius, unit_z, half_length));
+ }
+
+ static cuboidal_region_type* create_cuboidal_region(
+ structure_id_type const& id,
+ position_type const& corner,
+ boost::array<length_type, 3> const& extent)
+ {
+ const boost::array<length_type, 3> half_extent(divide(extent, 2));
+ return new cuboidal_region_type(id,
+ box_type(add(corner, half_extent),
+ create_vector<position_type>(1, 0, 0),
+ create_vector<position_type>(0, 1, 0),
+ create_vector<position_type>(0, 0, 1),
+ half_extent));
+ }
+
+ static position_type random_vector(structure_type const& structure,
+ length_type const& r, rng_type& rng)
+ {
+ return structure.random_vector(r, rng);
+ }
+
+ static position_type random_position(structure_type const& structure, rng_type& rng)
+ {
+ return structure.random_position(rng);
+ }
+
+ static length_type minimal_distance_from_surface(surface_type const& surface, length_type const& radius)
+ {
+ return surface.minimal_distance(radius);
+ }
+};
+
+#endif /* STRUCTURE_UTILS_HPP */
diff --git a/ecell4/egfrd/legacy/Surface.hpp b/ecell4/egfrd/legacy/Surface.hpp
new file mode 100644
index 0000000..0dd37e7
--- /dev/null
+++ b/ecell4/egfrd/legacy/Surface.hpp
@@ -0,0 +1,98 @@
+#ifndef SURFACE_HPP
+#define SURFACE_HPP
+
+#include <ostream>
+#if defined(HAVE_TR1_FUNCTIONAL)
+#include <tr1/functional>
+#elif defined(HAVE_STD_HASH)
+#include <functional>
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+#include <boost/functional/hash.hpp>
+#endif
+
+#include <sstream>
+#include "ParticleSimulationStructure.hpp"
+#include "Cylinder.hpp"
+#include "Sphere.hpp"
+#include "Plane.hpp"
+
+template<typename Ttraits_>
+class Surface: public ParticleSimulationStructure<Ttraits_>
+{
+public:
+ typedef ParticleSimulationStructure<Ttraits_> base_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::length_type length_type;
+
+public:
+ virtual ~Surface() {}
+
+ Surface(identifier_type const& id): base_type(id) {}
+
+ virtual length_type minimal_distance(length_type const& radius) const = 0;
+};
+
+template<typename Ttraits_, typename Tshape_>
+class BasicSurfaceImpl: public Surface<Ttraits_>
+{
+public:
+ typedef Surface<Ttraits_> base_type;
+ typedef Tshape_ shape_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::length_type length_type;
+ typedef typename base_type::position_type position_type;
+ typedef std::pair<position_type, length_type> projected_type;
+
+public:
+ virtual ~BasicSurfaceImpl() {}
+
+ shape_type& shape()
+ {
+ return shape_;
+ }
+
+ shape_type const& shape() const
+ {
+ return shape_;
+ }
+
+ // virtual bool operator==(Structure<typename Ttraits_::world_type::traits_type> const& rhs) const
+ virtual bool operator==(Structure<Ttraits_> const& rhs) const
+ {
+ BasicSurfaceImpl const* _rhs(dynamic_cast<BasicSurfaceImpl const*>(&rhs));
+ return _rhs && base_type::id_ == rhs.id() && shape_ == _rhs->shape();
+ }
+
+ virtual std::size_t hash() const
+ {
+#if defined(HAVE_TR1_FUNCTIONAL)
+ using std::tr1::hash;
+#elif defined(HAVE_STD_HASH)
+ using std::hash;
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+ using boost::hash;
+#endif
+ return hash<identifier_type>()(base_type::id_) ^ hash<shape_type>()(shape());
+ }
+
+ virtual std::string as_string() const
+ {
+ std::ostringstream out;
+ out << "Surface(" << base_type::id_ << ":" << shape() << ")";
+ return out.str();
+ }
+
+ projected_type
+ projected_point(position_type const& pos) const
+ {
+ return ::projected_point(shape(), pos);
+ }
+
+ BasicSurfaceImpl(identifier_type const& id, shape_type const& shape)
+ : base_type(id), shape_(shape) {}
+
+protected:
+ shape_type shape_;
+};
+
+#endif /* SURFACE_HPP */
diff --git a/ecell4/egfrd/legacy/Vector3.hpp b/ecell4/egfrd/legacy/Vector3.hpp
new file mode 100644
index 0000000..adf20f5
--- /dev/null
+++ b/ecell4/egfrd/legacy/Vector3.hpp
@@ -0,0 +1,149 @@
+#ifndef VECTOR3_HPP
+#define VECTOR3_HPP
+
+#include <ecell4/core/config.h>
+
+#include <ostream>
+#include <iomanip>
+#include <functional>
+#include <algorithm>
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+#include <tr1/functional>
+#elif defined(HAVE_STD_HASH)
+#include <functional>
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+#include <boost/functional/hash.hpp>
+#endif
+
+#include <boost/array.hpp>
+#include "utils/array_traits.hpp"
+#include "linear_algebra.hpp"
+
+template<typename T_>
+struct Vector3: public boost::array<T_, 3>
+{
+ typedef boost::array<T_, 3> base_type;
+ typedef typename base_type::value_type value_type;
+ typedef typename base_type::size_type size_type;
+
+ Vector3& operator+=(Vector3 const& rhs)
+ {
+ *this = add(*this, rhs);
+ return *this;
+ }
+
+ Vector3& operator-=(Vector3 const& rhs)
+ {
+ *this = subtract(*this, rhs);
+ return *this;
+ }
+
+ template<typename TT_>
+ Vector3& operator*=(TT_ const& rhs)
+ {
+ *this = multiply(*this, rhs);
+ return *this;
+ }
+
+ template<typename TT_>
+ Vector3& operator/=(TT_ const& rhs)
+ {
+ *this = divide(*this, rhs);
+ return *this;
+ }
+
+ Vector3()
+ {
+ (*this)[0] = 0;
+ (*this)[1] = 0;
+ (*this)[2] = 0;
+ }
+
+ Vector3(const T_ (&a)[3]): base_type(
+ *reinterpret_cast<const base_type*>(&a)) {}
+
+ Vector3(const T_ a[3]): base_type(
+ *reinterpret_cast<const base_type*>(a)) {}
+
+ Vector3(const base_type& a): base_type(a) {}
+
+ Vector3(value_type p0, value_type p1, value_type p2)
+ {
+ (*this)[0] = p0;
+ (*this)[1] = p1;
+ (*this)[2] = p2;
+ }
+};
+
+template< typename T_ >
+inline Vector3< T_ > operator+(Vector3< T_ > const& lhs, Vector3< T_ > const& rhs)
+{
+ return add( lhs, rhs );
+}
+
+template< typename T_ >
+inline Vector3< T_ > operator-(Vector3< T_ > const& lhs, Vector3< T_ > const& rhs)
+{
+ return subtract( lhs, rhs );
+}
+
+template<typename T_>
+inline Vector3<T_> operator/(Vector3<T_> const& lhs, T_ const& rhs)
+{
+ return divide(lhs, rhs);
+}
+
+template<typename T_>
+inline Vector3<T_> operator*(Vector3<T_> const& lhs, T_ const& rhs)
+{
+ return multiply(lhs, rhs);
+}
+
+template<typename Tstrm_, typename Ttraits_, typename T_>
+inline std::basic_ostream<Tstrm_, Ttraits_>&
+operator<<(std::basic_ostream<Tstrm_, Ttraits_>& strm, const Vector3<T_>& v)
+{
+ strm << std::setprecision(12) << "(" << v[0] << ", " << v[1] << ", " << v[2] << ")";
+ return strm;
+}
+
+template<typename T_>
+struct is_vector<Vector3<T_>, 3>: public boost::mpl::true_ {};
+
+template< typename T_ >
+struct element_type_of< Vector3< T_ > >
+{
+ typedef T_ type;
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+namespace std { namespace tr1 {
+#elif defined(HAVE_STD_HASH)
+namespace std {
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+namespace boost {
+#endif
+
+template<typename T_>
+struct hash<Vector3<T_> >
+{
+ typedef Vector3<T_> argument_type;
+
+ std::size_t operator()(argument_type const& val)
+ {
+ return hash<typename argument_type::value_type>()(val[0]) ^
+ hash<typename argument_type::value_type>()(val[1]) ^
+ hash<typename argument_type::value_type>()(val[2]);
+ }
+};
+
+#if defined(HAVE_TR1_FUNCTIONAL)
+} } // namespace std::tr1
+#elif defined(HAVE_STD_HASH)
+} // namespace std
+#elif defined(HAVE_BOOST_FUNCTIONAL_HASH_HPP)
+} // namespace boost
+#endif
+
+#endif /* VECTOR3_HPP */
diff --git a/ecell4/egfrd/legacy/acinclude.m4 b/ecell4/egfrd/legacy/acinclude.m4
new file mode 100644
index 0000000..017d7a1
--- /dev/null
+++ b/ecell4/egfrd/legacy/acinclude.m4
@@ -0,0 +1,142 @@
+
+## this one is commonly used with AM_PATH_PYTHON ...
+dnl AM_CHECK_PYMOD(MODNAME [,SYMBOL [,ACTION-IF-FOUND [,ACTION-IF-NOT-FOUND]]])
+dnl Check if a module containing a given symbol is visible to python.
+AC_DEFUN([AM_CHECK_PYMOD],
+[AC_REQUIRE([AM_PATH_PYTHON])
+py_mod_var=`echo $1['_']$2 | sed 'y%./+-%__p_%'`
+AC_MSG_CHECKING(for ifelse([$2],[],,[$2 in ])python module $1)
+AC_CACHE_VAL(py_cv_mod_$py_mod_var, [
+ifelse([$2],[], [prog="
+import sys
+try:
+ import $1
+except ImportError:
+ sys.exit(1)
+except:
+ sys.exit(0)
+sys.exit(0)"], [prog="
+import $1
+$1.$2"])
+if $PYTHON -c "$prog" 1>&AC_FD_CC 2>&AC_FD_CC
+ then
+ eval "py_cv_mod_$py_mod_var=yes"
+ else
+ eval "py_cv_mod_$py_mod_var=no"
+ fi
+])
+py_val=`eval "echo \`echo '$py_cv_mod_'$py_mod_var\`"`
+if test "x$py_val" != xno; then
+ AC_MSG_RESULT(yes)
+ ifelse([$3], [],, [$3
+])dnl
+else
+ AC_MSG_RESULT(no)
+ ifelse([$4], [],, [$4
+])dnl
+fi
+])
+
+dnl a macro to check for ability to create python extensions
+dnl AM_CHECK_PYTHON_HEADERS([ACTION-IF-POSSIBLE], [ACTION-IF-NOT-POSSIBLE])
+dnl function also defines PYTHON_INCLUDES
+AC_DEFUN([AM_CHECK_PYTHON_HEADERS],
+[AC_REQUIRE([AM_PATH_PYTHON])
+AC_MSG_CHECKING(for headers required to compile python extensions)
+dnl deduce PYTHON_INCLUDES
+py_prefix=`$PYTHON -c "import sys; print sys.prefix"`
+py_exec_prefix=`$PYTHON -c "import sys; print sys.exec_prefix"`
+PYTHON_INCLUDES="-I${py_prefix}/include/python${PYTHON_VERSION}"
+if test "$py_prefix" != "$py_exec_prefix"; then
+ PYTHON_INCLUDES="$PYTHON_INCLUDES -I${py_exec_prefix}/include/python${PYTHON_VERSION}"
+fi
+AC_SUBST(PYTHON_INCLUDES)
+dnl check if the headers exist:
+save_CPPFLAGS="$CPPFLAGS"
+CPPFLAGS="$CPPFLAGS $PYTHON_INCLUDES"
+AC_TRY_CPP([#include <Python.h>],dnl
+[AC_MSG_RESULT(found)
+$1],dnl
+[AC_MSG_RESULT(not found)
+$2])
+CPPFLAGS="$save_CPPFLAGS"
+])
+
+dnl numpy package.
+dnl find arrayobject.h.
+dnl
+AC_DEFUN([ECELL_CHECK_NUMPY], [
+ AC_REQUIRE([AM_CHECK_PYTHON_HEADERS])
+
+ AC_ARG_WITH(numpy-includes,
+ AC_HELP_STRING([--with-numpy-includes=DIR],
+ [specify the numpy header location]),
+ [NUMPY_INCLUDE_DIR=$withval],
+ [NUMPY_INCLUDE_DIR=]
+ )
+
+ AC_MSG_CHECKING([for numpy include directory])
+ if test -z "$NUMPY_INCLUDE_DIR"; then
+ if ! NUMPY_INCLUDE_DIR=`$PYTHON -c "import numpy; print numpy.get_include();"`; then
+ py_prefix=`$PYTHON -c "import sys; print sys.prefix"`
+ pydir=python${PYTHON_VERSION}
+ numpy_include="site-packages/numpy/core/include"
+ EXT_GUESS= \
+ "${py_prefix}/Lib/${numpy_include}" \
+ "${py_prefix}/lib/${pydir}/${numpy_include}" \
+ "${py_prefix}/lib64/${pydir}/${numpy_include}" \
+ "/usr/lib/${pydir}/${numpy_include}" \
+ "/usr/lib64/${pydir}/${numpy_include}" \
+ "/usr/local/lib/${pydir}/${numpy_include}" \
+ "/usr/local/lib64/${pydir}/${numpy_include}" \
+ "${prefix}/include" \
+ "/usr/include/${pydir}" \
+ "/usr/local/include" \
+ "/opt/numpy/include"
+ NUMPY_INCLUDE_DIR=""
+ for ac_dir in $EXT_GUESS ; do
+ if test -f ${ac_dir}/numpy/arrayobject.h ; then
+ NUMPY_INCLUDE_DIR=`(cd $ac_dir ; pwd)`
+ fi
+ done
+ fi
+ fi
+ if test -z "${NUMPY_INCLUDE_DIR}"; then
+ AC_MSG_RESULT([not found in ${EXT_GUESS}.])
+ else
+ AC_MSG_RESULT(${NUMPY_INCLUDE_DIR})
+ fi
+ ac_save_CPPFLAGS="${CPPFLAGS}"
+ CPPFLAGS="-I${NUMPY_INCLUDE_DIR} ${PYTHON_INCLUDES}"
+ AC_CHECK_HEADERS([numpy/arrayobject.h], [], [
+ AC_MSG_ERROR([no usable NumPy headers were found. please check the installation of NumPy package.])
+ ], [
+#include <Python.h>
+ ])
+ CPPFLAGS="${ac_save_CPPFLAGS}"
+ AC_SUBST(NUMPY_INCLUDE_DIR)
+])
+
+AC_DEFUN([ECELL_CHECK_NUMPY_ARRAY_DESCR], [
+ AC_MSG_CHECKING([PyArray_Descr has hasobject])
+ ac_save_CPPFLAGS="$CPPFLAGS"
+ CPPFLAGS="-I${NUMPY_INCLUDE_DIR} ${PYTHON_INCLUDES} $CPPFLAGS"
+ AC_CHECK_MEMBER([PyArray_Descr.hasobject], [
+ AC_DEFINE([PYARRAY_DESCR_HAS_HASOBJECT], [1], [Define to 1 if PyArray_Descr has hasobject field])
+ ], [], [
+#include <Python.h>
+#include <numpy/arrayobject.h>
+])
+ CPPFLAGS="$ac_save_CPPFLAGS"
+])
+
+AC_DEFUN([ECELL_CHECK_LOGGING_MODULE], [
+ AC_MSG_CHECKING([if classes in the Python's logging module is old-fashioned])
+ AC_REQUIRE([AM_PATH_PYTHON])
+ if "$PYTHON" -c "import sys, logging; sys.exit(type(logging.Handler) == type)"; then
+ AC_MSG_RESULT(yes)
+ AC_DEFINE([HAVE_OLD_FASHIONED_LOGGER_CLASSES], [1], [Defined to 1 if Python's logging module is old-fashioned])
+ else
+ AC_MSG_RESULT(no)
+ fi
+])
diff --git a/ecell4/egfrd/legacy/autogen.sh b/ecell4/egfrd/legacy/autogen.sh
new file mode 100755
index 0000000..4f65d4e
--- /dev/null
+++ b/ecell4/egfrd/legacy/autogen.sh
@@ -0,0 +1,63 @@
+#!/bin/sh
+# Run this to generate all the initial makefiles, etc.
+# This was lifted from the Gimp, and adapted slightly by
+# Raph Levien .
+
+DIE=0
+
+PROJECT="brown"
+
+libtoolize=libtoolize
+
+if which glibtoolize >/dev/null 2>&1; then
+ libtoolize=glibtoolize
+fi
+
+(autoconf --version) < /dev/null > /dev/null 2>&1 || {
+ echo
+ echo "You must have autoconf installed to compile $PROJECT."
+ DIE=1
+}
+
+($libtoolize --version) < /dev/null > /dev/null 2>&1 || {
+ echo
+ echo "You must have libtool installed to compile $PROJECT."
+ DIE=1
+}
+
+(automake --version) < /dev/null > /dev/null 2>&1 || {
+ echo
+ echo "You must have automake installed to compile $PROJECT."
+ DIE=1
+}
+
+if test "$DIE" -eq 1; then
+ exit 1
+fi
+
+$libtoolize -c --force --automake
+
+case $CC in
+*xlc | *xlc\ * | *lcc | *lcc\ *) am_opt=--include-deps;;
+esac
+
+for dir in .
+ do
+ echo -n Running autotools for $dir ...
+ (cd $dir; \
+ { echo -n ' aclocal '; aclocal -I m4 ; } && \
+ { echo -n 'autoheader '; autoheader -f ; } && \
+ { echo -n 'automake '; automake --copy --add-missing $am_opt; } && \
+ { echo -n 'autoconf '; autoconf; } && \
+ echo )
+
+ if test $? != 0 ; then
+ echo "Error processing $dir"
+ exit $?
+ fi
+
+done
+
+echo 'Finished running autotools. Run ./configure next.'
+
+
diff --git a/ecell4/egfrd/legacy/bessel.hpp b/ecell4/egfrd/legacy/bessel.hpp
new file mode 100644
index 0000000..a8751a9
--- /dev/null
+++ b/ecell4/egfrd/legacy/bessel.hpp
@@ -0,0 +1,7 @@
+#ifndef __BESSEL_HPP__
+#define __BESSEL_HPP__
+
+void bessjy(double x, double xnu, double *rj, double *ry, double *rjp, double *ryp);
+
+
+#endif /* __BESSEL_HPP__ */
diff --git a/ecell4/egfrd/legacy/configure.ac b/ecell4/egfrd/legacy/configure.ac
new file mode 100644
index 0000000..f27e35c
--- /dev/null
+++ b/ecell4/egfrd/legacy/configure.ac
@@ -0,0 +1,195 @@
+AC_REVISION([$Id$])
+dnl
+dnl
+AC_INIT
+AC_CONFIG_SRCDIR([autogen.sh])
+dnl
+AC_DISABLE_STATIC
+AM_PROG_LIBTOOL
+dnl AC_CONFIG_AUX_DIR()
+dnl
+dnl
+AH_TEMPLATE(HAVE_SINCOS)
+AH_TEMPLATE(HAVE_INLINE)
+dnl
+dnl
+AC_CANONICAL_TARGET([])
+AM_INIT_AUTOMAKE([epdp],[0.3b])
+
+dnl Check pdflatex
+AC_PROG_PDFLATEX()
+
+dnl
+AC_PROG_MAKE_SET
+dnl
+dnl checks for programs
+dnl
+AM_PATH_PYTHON(2.4)
+
+dnl
+dnl
+dnl checks for libraries
+dnl
+dnl
+AX_PATH_GSL([1.11],,AC_MSG_ERROR([could not find required version of GSL.]))
+dnl
+AC_CHECK_LIB(m,exp,,AC_MSG_ERROR([could not find libm.]))
+dnl
+AC_CHECK_LIB(python${PYTHON_VERSION},PySys_GetObject,,AC_MSG_ERROR([could not find libpython.]))
+dnl
+AC_PROG_CXX
+AC_LANG_CPLUSPLUS
+dnl
+dnl
+
+DEBUG=
+AC_ARG_ENABLE([debug],
+ AC_HELP_STRING([--enable-debug],
+ [inhibit any optimization options]),
+ [ DEBUG=1 ]
+)
+
+if test -n "$DEBUG"; then
+ CFLAGS=""
+ CXXFLAGS=""
+ CPPFLAGS="-DDEBUG=1"
+fi
+
+if test "$GXX" = "yes"; then
+ CXXFLAGS="$CXXFLAGS -Wall -Wstrict-aliasing=0 -Wno-invalid-offsetof"
+ CFLAGS="$CFLAGS -Wall"
+fi
+
+AC_SUBST(DEBUG)
+
+CXXFLAGS="$CXXFLAGS -g"
+CFLAGS="$CFLAGS -g"
+
+AX_BOOST_BASE([1.37],,AC_MSG_ERROR([could not find required version of BOOST.]))
+
+CPPFLAGS="$CPPFLAGS $BOOST_CPPFLAGS"
+LDFLAGS="$LDFLAGS $BOOST_LDFLAGS"
+
+BOOST_PYTHON_LIBNAME=boost_python
+
+AC_ARG_WITH(boost-python-libname,
+ AC_HELP_STRING([--with-boost-python-libname=LIBNAME],
+ [specify the library name of Boost.Python [[boost_python]]]
+ ),
+ [BOOST_PYTHON_LIBNAME=$withval]
+)
+AC_SUBST(BOOST_PYTHON_LIBNAME)
+
+BOOST_REGEX_LIBNAME=boost_regex
+
+AC_ARG_WITH(boost-regex-libname,
+ AC_HELP_STRING([--with-boost-date-time-libname=LIBNAME],
+ [specify the library name of Boost.Python [[boost_regex]]]
+ ),
+ [BOOST_REGEX_LIBNAME=$withval]
+)
+AC_SUBST(BOOST_REGEX_LIBNAME)
+
+dnl
+dnl
+AM_CHECK_PYMOD(numpy,,,[AC_MSG_ERROR([could not find Python numpy module.])])
+AM_CHECK_PYMOD(scipy,,,[AC_MSG_ERROR([could not find Python scipy module.])])
+dnl
+dnl
+dnl
+dnl checks for header files
+dnl
+dnl
+dnl
+ECELL_CHECK_NUMPY
+ECELL_CHECK_NUMPY_ARRAY_DESCR
+ECELL_CHECK_LOGGING_MODULE
+dnl
+AM_CHECK_PYTHON_HEADERS()
+ac_save_CPPFLAGS="$CPPFLAGS"
+CPPFLAGS="$CPPFLAGS $PYTHON_INCLUDES"
+AC_CHECK_TYPES([PyBaseExceptionObject],[],[],[
+#include <Python.h>
+#include <pyerrors.h>
+])
+CPPFLAGS="$ac_save_CPPFLAGS"
+AC_CHECK_FUNCS([PyInt_FromSize_t],[],[],[
+#include <Python.h>
+])
+dnl
+dnl
+AC_CHECK_HEADERS([unordered_map boost/unordered_map.hpp boost/functional/hash.hpp])
+AC_CHECK_HEADER([tr1/unordered_map], [
+ AC_LANG_SAVE
+ AC_LANG_CPLUSPLUS
+ AC_MSG_CHECKING([for a stupid bug in tr1/unordered_map])
+ AC_TRY_COMPILE([
+#include <tr1/unordered_map>
+ ], [
+std::tr1::unordered_map<int, int> a, b(a);
+ ], [
+ AC_MSG_RESULT([ok])
+ AC_DEFINE([HAVE_TR1_UNORDERED_MAP], 1, [Define to 1 if you have usable <tr1/unordered_map> header file])
+ ], [
+ AC_MSG_RESULT([buggy])
+ ])
+ AC_LANG_RESTORE
+], [
+ AC_MSG_RESULT([buggy])
+])
+
+AC_CHECK_TYPES([std::hash<int>],[],[],[
+#include <functional>
+])
+AC_CHECK_HEADERS([tr1/functional], [
+ AC_CHECK_TYPES([std::tr1::hash<int>],[],[],[
+#include <tr1/functional>
+ ])
+])
+dnl
+dnl checks for types
+dnl
+dnl
+dnl checks for structures
+dnl
+dnl
+dnl checks for compiler characteristics
+dnl
+dnl
+AC_C_INLINE
+if test "$ac_cv_c_inline" != no ; then
+ AC_DEFINE(HAVE_INLINE,1)
+ AC_SUBST(HAVE_INLINE)
+fi
+dnl
+dnl extract LTDL_SHLIB_EXT
+dnl
+rm -f conftest
+./libtool --config > conftest
+. ./conftest
+rm -f conftest
+dnl
+dnl compatibility for libtool 1.5.6
+LTDL_SHLIB_EXT=""
+if test -n "$shrext_cmds"; then
+ LTDL_SHLIB_EXT=$shrext_cmds
+ AC_SUBST(LTDL_SHLIB_EXT)
+dnl compatibility for libtool 1.5.0
+elif test -n "$shrext"; then
+ LTDL_SHLIB_EXT=$shrext
+ AC_SUBST(LTDL_SHLIB_EXT)
+fi
+dnl
+dnl checks for library functions
+dnl
+AC_CHECK_FUNCS([sincos isfinite])
+AC_CHECK_DECLS([INFINITY, HUGE_VAL],,,[
+#include <math.h>
+])
+dnl
+dnl
+dnl no checks for system services
+dnl
+AC_CONFIG_HEADERS([config.h])
+AC_CONFIG_FILES([Makefile binding/Makefile test/Makefile doc/Makefile samples/benchmark/Makefile])
+AC_OUTPUT([])
diff --git a/ecell4/egfrd/legacy/doc/Makefile.am b/ecell4/egfrd/legacy/doc/Makefile.am
new file mode 100644
index 0000000..091794b
--- /dev/null
+++ b/ecell4/egfrd/legacy/doc/Makefile.am
@@ -0,0 +1,30 @@
+
+# BUILT
+if HAVE_PDFLATEX
+# Automake manual 18.2 Handling new file extensions
+.tex.pdf:
+ pdflatex $<
+
+# Compile and install; do not distribute.
+pdf_DATA = \
+ implementation_notes.pdf\
+ p1_fp.pdf
+endif
+
+
+# INSTALL
+# Install and distribute.
+nobase_dist_doc_DATA = \
+ testing.txt\
+ math/*
+
+
+# DIST
+# Distribute; do not install.
+EXTRA_DIST = *.tex
+
+
+# CLEAN
+clean-local:
+ rm -f *.log *.aux *.pdf
+
diff --git a/ecell4/egfrd/legacy/doc/implementation_notes.tex b/ecell4/egfrd/legacy/doc/implementation_notes.tex
new file mode 100644
index 0000000..52177f8
--- /dev/null
+++ b/ecell4/egfrd/legacy/doc/implementation_notes.tex
@@ -0,0 +1,382 @@
+\documentclass[english]{article}
+
+
+\begin{document}
+
+\title{Enhanced Green's Function Reaction Dynamics Implementation Notes}
+
+
+\author{Koichi Takahashi}
+
+\maketitle
+
+\section*{Definitions}
+
+
+\subsection*{Conventions}
+
+\begin{itemize}
+\item Units are in SI MKS unless otherwise noted.
+\end{itemize}
+
+\subsection*{Symbols}
+
+\begin{description}
+\item [{$D$}] a translational diffusion coefficient.
+\item [{$a$}] a radius of the protective sphere.
+\item [{$e$}] the base of natural logarithm.
+\item [{$t$}] time.
+\item [{$r$}] a distance from the origin.
+\item [{$r_{0}$}] an initial distance of the particle from the origin.
+\item [{$\mathbf{r}$}] a position in Cartesian coordinates.
+\item [{$\mathbf{r_{0}}$}] an initial position in Cartesian coordinates
+\item [{\textmd{$\vartheta_{i}$}}] Jacobi theta function as defined in
+\emph{Abramowitz and Stegun}.
+\item [{$\mathcal{U}$}] a unit uniform random variable.
+\end{description}
+
+\subsection*{Terminology}
+
+\begin{description}
+\item[Distance (between objects)] Distance between positions of two
+ objects in space.
+\item[Gap (between objects)] Smallest distance between surfaces of two objects.
+\item[Protective Sphere / Domain / Shell] Excluive region for an object.
+\item[Mobility radius (of an object)] The maximum displacement an
+ object can make within its protective sphere.
+
+\end{description}
+
+
+
+\section{Green's functions}
+
+
+\subsection{Free Single}
+
+Cartesian form:
+
+\begin{equation}
+p(\mathbf{r},t)=
+\frac{1}{(4\pi Dt)^{\frac{3}{2}}}e^{-\frac{|\mathbf{r}|^{2}}{4Dt}}.
+\end{equation}
+
+
+In spherical coordinates:
+
+\begin{equation}
+ p(r,t|r_{0},t_{0}=0)=
+ \frac{1}{(4\pi Dt)^{\frac{3}{2}}}
+ e^{-\frac{r^{2}+r_{0}^{2}-2rr_{0}\cos(\theta)}
+ {4Dt}}.
+\end{equation}
+
+
+\subsubsection{Survival probability}
+
+\begin{equation}
+S(t)=1.
+\end{equation}
+
+
+\subsubsection{Sampling $r$}
+
+\begin{equation}
+\mathrm{erf}\left(\frac{r}{2 \sqrt{Dt}}\right)
+- \frac{e^{-\frac{r^2}{4 D t}} r}{\sqrt{\pi D t}}
+\end{equation}
+
+
+\subsubsection{Sampling $\theta$}
+
+
+\subsection{Single with an absorbing sphere}
+
+We find the following in section 14.7 of C\&J (eq. 17 in page 366),
+that is for the sphere $0 \geq r>a$ with an absorbing surface and
+an unit instantaneous spherical surface source at $r=r_{0},t=0$;
+
+\begin{equation}
+\frac{1}{2\pi arr_{0}}\sum_{n=1}^{\infty}e^{-\frac{Dn^{2}\pi^{2}t}{a^{2}}}\sin\frac{n\pi r}{a}\sin\frac{n\pi r_{0}}{a}.\end{equation}
+
+
+The initial condition with a Dirac delta $\delta(r,t)$ corresponds to
+taking the limit $r_{0}\rightarrow0$. Using
+\begin{equation}
+ \lim_{r_{0}\rightarrow0}\left(\frac{a}{n\pi r_{0}}\sin\frac{n\pi
+ r_{0}}{a}\right)=1,
+\end{equation}
+ we obtain the desired Green's function
+ \begin{equation}
+ p_{1}(r,t)=\frac{1}{2a^{2}r}\sum_{n=1}^{\infty}n\, e^{-\frac{Dn^{2}\pi^{2}t}{a^{2}}}\sin\frac{n\pi r}{a}.
+ \end{equation}
+
+
+A conceptually identical equation can be found in eq (3.12) in \textit{Kalos
+and Verlet 1974}. See also 9.3 (3) and (19) in C\&J.
+
+Note the Jacobian in terms of $r$, $4\pi r^{2}$.
+
+
+\subsubsection{Survival probability}
+
+We want to calculate \begin{equation}
+S(t)=\int_{0}^{a}4\pi r^{2}p_{1}(r,t)dr.\end{equation}
+
+
+We get \begin{equation}
+S(t)=-2\sum_{n=1}^{\infty}(-1)^{n}e^{-\frac{Dn^{2}\pi^{2}t}{a^{2}}}.\end{equation}
+
+
+Numerically, this series is not a good behaving one and does not converge
+well. Using the fact that \begin{equation}
+\sum_{n=1}^{\infty}(-1)^{(n-1)}e^{-n^{2}w}=\frac{1}{2}(1-\vartheta_{4}(0,e^{-w})),\end{equation}
+ where $\vartheta$ is Jacobi's theta, we rewrite $S(t)$ as \begin{equation}
+S(t)=1-\vartheta_{4}(0,e^{-\frac{D\pi^{2}t}{a^{2}}}).\end{equation}
+ Then we can efficiently evaluate this function through a product
+representation \begin{equation}
+\vartheta_{4}(0,q)=\prod_{n=1}^{\infty}(1-q^{2n})(1-q^{(2n-1)})^{2}.\end{equation}
+
+
+
+\subsubsection{Sampling $r$}
+
+Unless we are somehow able to obtain an inverse function, one simple
+but not awfully efficient way to sample $r$ is to use another integral
+of $p_{1}(r,t)$, \begin{equation}
+\int_{0}^{r'}4\pi r^{2}p_{1}(r,t)dr=\frac{2}{a\pi}\sum_{n=1}^{\infty}\frac{e^{-\frac{Dn^{2}\pi^{2}t}{a^{2}}}\left(a\sin\frac{n\pi r'}{a}-n\pi r'\cos\frac{n\pi r'}{a}\right)}{n}.\end{equation}
+
+
+Using this, and eq. (6), with nonlinear programming, we find $r'$
+so that
+\begin{equation}
+ \mathcal{U}-\frac{\int_{0}^{r'}4\pi r^{2}p_{1}(r,t)dr}{S(t)}=0,
+\end{equation}
+ where $\mathcal{U}$ is a unit uniform random number.
+
+
+\section{Main algorithm}
+
+The main part of the implementation of EGFRD algorithm is described
+in this section. Here I avoided details and concentrated on basic
+concepts, flows and schemes that should be useful to understand
+the implementation.
+
+\subsection{Classes}
+
+\subsubsection{Species}
+
+\paragraph{Properties}
+
+\begin{itemize}
+\item[radius] the radius of a particle of this Species in [$m$].
+\item[D] the diffusion coefficient of particles of this Species in [$m^2/s$].
+\end{itemize}
+
+\subsubsection{Particle}
+
+\paragraph{Properties}
+
+\begin{itemize}
+\item[pos] the position of this Particle.
+\item[species] the Species this Particle belongs to.
+\end{itemize}
+
+\subsubsection{Single}
+
+\paragraph{Properties}
+
+\begin{itemize}
+\item[eventType] the time of the next event, either SINGLE\_REACTION or
+ SINGLE\_ESCAPE.
+\item[dt] the time to the next event from the lastTime.
+\item[lastTime] the last time this Single was updated.
+\item[mobilityRadius] $shellSize - particle.radius$. This
+ indicates the maximum displacement the particle can make within the
+ shell.
+\item[particle] the particle that this Single represents.
+\item[pos] the position of this Single defined as the position of the
+ particle.
+\item[shellSize] the shell size of this Single.
+
+
+\end{itemize}
+
+\paragraph{Methods}
+
+\begin{itemize}
+\item[burst( t )] This method updates the position of the particle at
+ time $t$.
+ \begin{enumerate}
+ \item[precondition] $lastTime <= t <= lastTime + dt$.
+
+ \item draw $r$ from the Greens Function (which one?).
+
+ \item propagate( r, t )
+ \end{enumerate}
+
+\item[determineNextEvent()] This method updates dt and eventType of
+ this Single.
+
+%\item[displace( r )] This method displaces the particle to a random
+% point on the spherical surface of distance r from the original
+% position.
+
+\item[propagate( r, t )] This method displaces the particle to a
+ random point on the spherical surface of distance r from the
+ original position, set lastTime to t, then reset the shell size to
+ the radius of the particle, dt to zero, and eventType to SINGLE\_ESCAPE.
+
+\end{itemize}
+
+\subsubsection{Pair}
+
+\paragraph{Properties}
+
+\begin{itemize}
+\item[CoM] Center-of-Mass
+ $= ( \frac{\sqrt{D2}}{\sqrt{D1}} * single1.pos +
+ \frac{\sqrt{D1}}{\sqrt{D2}} * single2.pos ) / (
+ \frac{\sqrt{D2}}{\sqrt{D1}}+\frac{\sqrt{D1}}{\sqrt{D2}})$
+
+\item[D\_tot] Total of the diffusion constants of the pair of particles.
+ $single1.particle.D + single2.particle.D$
+
+\item[D\_geom] Geometric mean of the diffusion constants of the pair of
+ particles. $\sqrt{ single1.particle.D \cdot single2.particle.D}$.
+ This defines the diffusion constant of the CoM $D_{CoM}$
+
+
+\item[single1, single2] the pair of singles this Pair is responsible for.
+
+\item[eventType] the type of the next event, one of SINGLE\_REACTION,
+ IV\_REACTION, IV\_ESCAPE, or COM\_ESCAPE.
+
+\item[lastTime] the last time this Pair was updated.
+
+\item[dt] the time to the next event from the lastTime.
+
+\item[shellSize] the shell size of this Pair.
+
+\end{itemize}
+
+\paragraph{Methods}
+
+\begin{itemize}
+\item
+\end{itemize}
+
+
+\subsection{Pair implementation}
+
+\subsubsection{Determining Next Event}
+
+\paragraph{Determining $a_r$ and $a_R$}
+
+Here we have some degrees of freedom in Pair parameters, such as how
+to determine the ratio between $a_r$ and $a_R$ given certain size of
+the shell. The objective here is to maximize the probability for the
+pair to react, not to escape either through the protective shells of
+the CoM or the inter-particle vector. If the pair is non-reactive, on
+the other hand, we want to maximize the time to escape by setting
+these two parameters. To do a perfect job here can be as hard as
+solving some equations involving the Green's functions analytically.
+However, the empirical strategy described below works reasonably
+good in most cases.
+
+We want to equalize the expected mean time for the CoM to escape
+through $a_R$ and for the inter-particle vector to escape through
+$a_r$. To keep the problem handy, here we ignore the boundary
+at $\sigma$. Then, we can expect that the mean time for the CoM
+and the inter-particle vector to arrive at the absorbing shell
+are
+
+\begin{eqnarray}
+ \Delta t_r &=& \frac{a^{\{A,B\}}_r - r^{\{A,B\}}_0 - \sigma^{\{A,B\}}}
+ {\sqrt{D_{tot}}},\\
+ \Delta t_R &=& \frac{a_R}{\sqrt{D_{CoM}}},
+\end{eqnarray}
+respectively, where ${\{A,B\}}$ is either $A$ or $B$, depending on which
+one of the particles define the protective shell.
+
+
+Use the following to set $a_R$ and $a_r$
+
+\begin{eqnarray}
+ a_R &=& \frac{\sqrt{D_{CoM}}
+ (D_A ( a - r_0 - \sigma_A ) + D_B (a - \sigma_A))}
+ {(D_A {D_B}^5)^{1/4} + D_A( \sqrt{D_{CoM}} + \sqrt{D_{tot}})}, \\
+ a_r &=& \frac{D_{tot}
+ (\sqrt{D_{CoM}} r_0 + \sqrt{D_{tot}} (a - \sigma_A))}
+ {(D_A {D_B}^5)^{1/4} + D_A( \sqrt{D_{CoM}} + \sqrt{D_{tot}})},
+\end{eqnarray}
+when
+\begin{math}
+ ( D_A = D_B \wedge \sigma_A > \sigma_B ) \ \vee \ \\
+ \left ( ( D_A > D_B ) \wedge a_r > a_{thr} \right ) \ \vee \
+ \left ( ( D_A < D_B ) \wedge a_r < a_{thr} \right ), \\
+ a_{thr} = \frac{( D_A + D_B ) (\sigma_B - \sigma_A)}{D_A - D_B},
+\end{math}
+that means the particle $A$ defines the Pair shell. Otherwise,
+\begin{eqnarray}
+ a_R &=& \frac{\sqrt{D_{CoM}}
+ (D_B ( a - r_0 - \sigma_B ) + D_A (a - \sigma_B))}
+ {({D_A}^5 D_B)^{1/4} + D_B( \sqrt{D_{CoM}} + \sqrt{D_{tot}})}, \\
+ a_r &=& \frac{D_{tot}
+ (\sqrt{D_{CoM}} r_0 + \sqrt{D_{tot}} (a - \sigma_B))}
+ {({D_A}^5 D_B)^{1/4} + D_B( \sqrt{D_{CoM}} + \sqrt{D_{tot}})},
+\end{eqnarray}
+
+When $D_A = D_B \wedge \sigma_A = \sigma_B$, the choice of shell-defining particle
+doesn't make any difference.
+
+
+
+
+
+
+
+
+\subsection{Handling the Squeezing Conditions}
+
+When two particles are very close to each other, a Pair must be formed
+to advance time. However, the distance from the center-of-mass of the
+Pair to the closest neighbor of this pair of particles is very close
+to or is less than the minimum mobility radius of the pair, the Pair
+can no longer hold, and the couple of particles is said to be 'squeezed'
+by the closest neighbor of the Pair.
+
+(FIXME: a figure here)
+
+There are three types of methods in avoiding and handling the squeezing
+conditions.
+
+\begin{enumerate}
+\item To avoid (or minimize the possibility of) squeezing in the first place.
+
+\item To recover from a squeezing condition by displacing one or more
+ particles in some arbitrary methods.
+
+\item To allow squeezing to happen under some controlled conditions,
+ watch influenced objects, and, when necessary, intervene the
+ physical simulation in order to protect consistency of the simulator
+ until the squeezing condition is dissolved.
+\end{enumerate}
+
+It is unclear if methods of type (1) that can avoid squeezing to
+happen completely can be possible, thus this type of method shall be used in
+conjunction with either (2) 'recovery' methods or (3) 'allow and
+watch' methods.
+
+Here I describe a type of 'allow and watch' methods that is included
+in the implementation.
+
+
+
+\subsection{Subvolumes and Cyclic Boundaries}
+
+
+
+
+
+\end{document}
diff --git a/ecell4/egfrd/legacy/doc/math/Pair2D.nb b/ecell4/egfrd/legacy/doc/math/Pair2D.nb
new file mode 100644
index 0000000..bc57dab
--- /dev/null
+++ b/ecell4/egfrd/legacy/doc/math/Pair2D.nb
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+ BesselI[1\/2 + n,
+ q\ r]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\)\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] + q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\))\))\)/\((\((\(-n\) +
+ h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["Solve[equationk==0,BesselI[1/2 + n, a q]]", "Input"],
+
+Cell[BoxData[
+ \({{BesselI[1\/2 + n, a\ q] \[Rule]
+ \(-\(\(\((
+ n\ BesselI[1\/2 + n, q\ s] -
+ h\ s\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\
+ BesselK[1\/2 + n, a\ q]\)\/\(\(-n\)\
+ BesselK[1\/2 + n, q\ s] + h\ s\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s]\)\)\)}}\)], "Output"]
+}, Open ]],
+
+Cell[BoxData[
+ \(denominator =
+ Simplify[\(1\/q\)
+ \((BesselK[1\/2 + n, a\ q]\
+ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ 2\ q\ s\ BesselK[3\/2 + n, q\ s])\)\
+ \((1\/BesselK[1\/2 + n, a\ q]\^2 +
+ \(n + n\^2 -
+ s\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((
+ \((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\))\)]\)],
+ "Input"],
+
+Cell["The residues for this integration are", "Input"],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(denominator =
+ Simplify[\(1\/q\) \((BesselK[1\/2 + n,
+ a\ q]\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ 2\ q\ s\ BesselK[3\/2 + n,
+ q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 + \(n + n\^2 \
+- s\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, \
+q\ s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\))\)]\)], "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(denominator\\)\\\" is similar to existing \
+symbol \\\"\\!\\(Denominator\\)\\\". \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\
+\", ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ \(\(BesselK[1\/2 + n, a\ q]\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n, \
+q\ s] + 2\ q\ s\ BesselK[3\/2 + n, q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 \
++ \(n + n\^2 - s\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ \
+BesselK[1\/2 + n, q\ s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\)\)\/q\)], \
+"Output"]
+}, Open ]],
+
+Cell["\<\
+Such that the solution is
+\
+\>", "Input"],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(prefn = \
+ q\ numerator/\((2\ \[Pi]\ \@r\ \@r0\ \ denominator)\)\)], "Input"],
+
+Cell[BoxData[
+ \(\((q\^2\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n,
+ q\ r] +
+ BesselI[1\/2 + n,
+ q\ r]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\)\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] + q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)/\((\[Pi]\ \@r\ \@r0\ \((\((\(-n\) +
+ h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\)\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n,
+ q\ s] +
+ 2\ q\ s\ BesselK[3\/2 + n,
+ q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 + \(n + n\^2 - s\
+\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ \
+s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\))\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["mysol=FullSimplify[prefn/.{n->0, q->I al}]", "Input"],
+
+Cell[BoxData[
+ \(\(\[ExponentialE]\^\(2\ \[ImaginaryI]\ al\ s\)\
+ \@\(\[ImaginaryI]\ al\ r\)\
+ \((al\ s\ Cos[al\ \((r - s)\)] + \((1 + h\ s)\)\ Sin[al\ \((r - s)\)])
+ \)\ \((al\ s\ Cos[al\ \((r0 - s)\)] +
+ \((1 + h\ s)\)\ Sin[al\ \((r0 - s)\)])\)\)\/\(2\ \[Pi]\
+ r\^\(3/2\)\ \@r0\ \@\(\[ImaginaryI]\ al\ r0\)\
+ \((\[ExponentialE]\^\(2\ \[ImaginaryI]\ al\ s\)\ s\^2\
+ \((h + \((al\^2 + h\^2)\)\ s)\) +
+ a\ \[ExponentialE]\^\(2\ \[ImaginaryI]\ a\ al\)\
+ \((al\ s - \[ImaginaryI]\ \((1 + h\ s)\))\)\^2)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[BoxData[
+ \(\(\[ImaginaryI]\ \((al\ s\ Cos[al\ \((a - s)\)] + \((1 + h\ s)\)\ \
+Sin[al\ \((a - s)\)])\)\)\/\(\@\(\[ImaginaryI]\ a\ al\)\ \@\(\[ImaginaryI]\ \
+al\ s\)\)\)], "Input"],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(trans = {BesselK[n_, q\ x_] ->
+ 1/2\ Pi\ \ I\ Exp[\(-Pi\)\ \((n)\)/2\ I] \((\(-BesselJ[n, u\ x]\) +
+ I\ BesselY[n, u\ x])\),
+ BesselI[n_, q\ x_] -> Exp[\ Pi\ \((n)\)/2\ I] BesselJ[n, u\ x],
+ q \[Rule] I\ u}\)], "Input"],
+
+Cell[BoxData[
+ \({BesselK[n_, q\ x_] \[Rule]
+ 1\/2\ \[ImaginaryI]\ \[ExponentialE]\^\(\(-\(1\/2\)\)\ \[ImaginaryI]\ \
+n\ \[Pi]\)\ \[Pi]\ \((\(-BesselJ[n, u\ x]\) + \[ImaginaryI]\ BesselY[n,
+ u\ x])\),
+ BesselI[n_,
+ q\ x_] \[Rule] \[ExponentialE]\^\(\(\[ImaginaryI]\ n\ \[Pi]\)\/2\)\ \
+BesselJ[n, u\ x], q \[Rule] \[ImaginaryI]\ u}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["perfnBJ=Simplify[prefn/.trans]", "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((\((n - h\ s)\)\ \
+BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u] + \[ImaginaryI]\ \
+\((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
+u])\))\)\^2\ \((1\/\((BesselJ[1\/2 + n, a\ u] - \[ImaginaryI]\ BesselY[1\/2 + \
+n, a\ u])\)\^2 + \((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\))\)/\((\((\(-n\) + h\ s)\)\ \
+BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u] - \[ImaginaryI]\ \
+\((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
+u])\))\)\^2)\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["equationj=Simplify[equationk/.trans]", "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(equationj\\)\\\" is similar to existing \
+symbol \\\"\\!\\(equationk\\)\\\". \
+\\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", ButtonStyle->\\\"RefGuideLinkText\
+\\\", ButtonFrame->None, ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], \
+"Message"],
+
+Cell[BoxData[
+ \(\(-\(1\/2\)\)\ \[Pi]\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, a\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, a\ u] +
+ BesselJ[1\/2 + n,
+ a\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\(\[IndentingNewLine]\)\(solnBJ = \(-\((\[Pi]\ u\^2\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)\)/\((8\ \@r\ \@r0\ \(\((n + n\^2 - \
+s\ \((h + h\^2\ s + s\ u\^2)\))\)\ BesselJ[1\/2 + n, a\ u]\^2 + \((\((\(-n\) \
++ h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ \
+u])\)\^2\)\/BesselJ[1\/2 + n, a\ u]\^2)\)\)\)\)], "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((
+ \[Pi]\ u\^2\ BesselJ[1\/2 + n, a\ u]\^2\
+ \((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u]\
+ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n, r\ u]\
+ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\
+ \((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u]\
+ BesselY[1\/2 + n, r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n, r0\ u]\
+ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\))\)/
+ \((8\ \@r\ \@r0\
+ \((\((n + n\^2 - s\ \((h + h\^2\ s + s\ u\^2)\))\)\
+ BesselJ[1\/2 + n, a\ u]\^2 +
+ \((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, s\ u] +
+ s\ u\ BesselJ[3\/2 + n, s\ u])\)\^2)\))\)\)\)\)],
+ "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+P[n_,x_]=BesselY[n,x]+BesselJ[n,x]
+M[n_,x_]=BesselY[n,x]-BesselJ[n,x]\
+\>", "Input"],
+
+Cell[BoxData[
+ \(BesselJ[n, x] + BesselY[n, x]\)], "Output"],
+
+Cell[BoxData[
+ \(\(-BesselJ[n, x]\) + BesselY[n, x]\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+Solve[{PL[n,x]==BesselY[n,x]+BesselJ[n,x],
+MI[n,x]==BesselY[n,x]-BesselJ[n,x]},{BesselY[n,x],BesselJ[n,x]}]\
+\>", "Input"],
+
+Cell[BoxData[
+ \({{BesselY[n, x] \[Rule] 1\/2\ \((MI[n, x] + PL[n, x])\),
+ BesselJ[n, x] \[Rule]
+ 1\/2\ \((\(-MI[n, x]\) + PL[n, x])\)}}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(solnBJ1 =
+ Simplify[\(-\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)\)/\((8\ \@r\ \@r0\ \((\((n +
+ n\^2 - s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((n - h\ s)\)\ \((BesselJ[1\/2 + \
+n, s\ u] + BesselY[1\/2 + n, s\ u])\) - s\ u\ \((BesselJ[3\/2 + n, s\ u] + \
+BesselY[3\/2 + n, s\ u])\))\)\^2\/\((BesselJ[1\/2 + n, a\ u] + BesselY[1\/2 + \
+n, a\ u])\)\^2)\))\))\)]\)], "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((n - h\ s)\)\ \((BesselJ[1\/2 + n, s\ \
+u] + BesselY[1\/2 + n, s\ u])\) - s\ u\ \((BesselJ[3\/2 + n, s\ u] + \
+BesselY[3\/2 + n, s\ u])\))\)\^2\/\((BesselJ[1\/2 + n, a\ u] + BesselY[1\/2 + \
+n, a\ u])\)\^2)\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["siso=Solve[FullSimplify[equationj/.n->0]==0,Sin[(a-s) u]]", "Input"],
+
+Cell[BoxData[
+ \({{Sin[\((a - s)\)\ u] \[Rule] \(-\(\(s\ u\ Cos[\((a - s)\)\ u]\)\/\(1 +
+ h\ s\)\)\)}}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(FullSimplify[
+ Simplify[\(-\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[
+ 1\/2 + n, r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)\)/\((8\ \@r\ \@r0\ \(\((n + \
+n\^2 - s\ \((h + h\^2\ s + s\ u\^2)\))\)\ BesselJ[1\/2 + n, a\ u]\^2 + \((\((\
+\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ \
+u])\)\^2\)\/BesselJ[1\/2 + n, a\ u]\^2)\) /. n \[Rule] 0]]\)], "Input"],
+
+Cell[BoxData[
+ \(\(\@\(r\ u\)\ Sin[a\ u]\^2\ \((s\ u\ Cos[\((r - s)\)\ u] + \((1 + h\ s)\
+\)\ Sin[\((r - s)\)\ u])\)\ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 + h\ s)\)\ \
+Sin[\((r0 - s)\)\ u])\)\)\/\(2\ \[Pi]\ r\^\(3/2\)\ \@r0\ \@\(r0\ u\)\ \((\(-a\
+\)\ s\^2\ u\^2\ Cos[s\ u]\^2 + s\^2\ \((h + h\^2\ s + s\ u\^2)\)\ Sin[a\ \
+u]\^2 + a\ \((1 + h\ s)\)\ \((\(-\((1 + h\ s)\)\)\ Sin[s\ u]\^2 + s\ u\ Sin[2\
+\ s\ u])\))\)\)\)], "Output"]
+}, Open ]],
+
+Cell["", "Input"],
+
+Cell[CellGroupData[{
+
+Cell["FullSimplify[perfnBJ/.n->0,]", "Input"],
+
+Cell[BoxData[
+ \(\(-\(\(\[ExponentialE]\^\(\(-\[ImaginaryI]\)\ \((a - s)\)\ u\)\ \@\(r\ \
+u\)\ \((s\ u\ Cos[\((r - s)\)\ u] + \((1 +
+ h\ s)\)\ Sin[\((r - s)\)\ u])\)\ \((s\ u\ Cos[\((r0 -
+ s)\)\ u] + \((1 +
+ h\ s)\)\ Sin[\((r0 -
+ s)\)\ u])\)\)\/\(2\ \[Pi]\ r\^\(3/2\)\ \@r0\ \@\(r0\
+\ u\)\ \((\((a\ \((1 + h\ s + \[ImaginaryI]\ s\ u)\)\^2 -
+ s\^2\ \((h + h\^2\ s + s\ u\^2)\))\)\ Cos[\((a -
+ s)\)\ u] + \[ImaginaryI]\ \((a\ \((1 + h\ s + \
+\[ImaginaryI]\ s\ u)\)\^2 +
+ s\^2\ \((h + h\^2\ s + s\ u\^2)\))\)\ Sin[\((a -
+ s)\)\ u])\)\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["perfnBJ", "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((\((n - h\ s)\)\ \
+BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u] + \[ImaginaryI]\ \
+\((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
+u])\))\)\^2\ \((1\/\((BesselJ[1\/2 + n, a\ u] - \[ImaginaryI]\ BesselY[1\/2 + \
+n, a\ u])\)\^2 + \((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\))\)/\((\((\(-n\) + h\ s)\)\ \
+BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u] - \[ImaginaryI]\ \
+\((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
+u])\))\)\^2)\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell["The final solution", "Input"],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(solnBJY = \((1 +
+ 2\ n)\) \((\[Pi]\ u\^2\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ -
+ s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[1\/2 + n,
+ r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\)\ \((\((\((n - h\ s)\)\ BesselJ[
+ 1\/2 + n, s\ u]\ -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ )\)
+ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \(\@r0\) \((\
+ n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 \
++ n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u])\)\^2 + \((\((\(-n\) + h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ u])\)\^2)\)/\((BesselJ[1\
+\/2 + n, a\ u]\^2 + BesselY[1\/2 + n, a\ u]\^2)\))\))\)\)], "Input"],
+
+Cell[BoxData[
+ \(\((\((1 +
+ 2\ n)\)\ \[Pi]\ u\^2\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[
+ 1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\)\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[
+ 1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, \
+s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u])\)\^2 + \((\((\(-n\) + h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ u])\)\^2)\)/\((BesselJ[1\
+\/2 + n, a\ u]\^2 + BesselY[1\/2 + n, a\ u]\^2)\))\))\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\(\[IndentingNewLine]\)\(\[IndentingNewLine]\)\(\((FullSimplify[
+ Expand[\((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\
+\/2 + n, s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ \
+u] + s\ u\ BesselY[3\/2 + n, s\ u])\))\)\^2/\((BesselJ[1\/2 + n, a\ u] - \
+\[ImaginaryI]\ BesselY[1\/2 + n, a\ u])\)\^2 di1/di2]] +
+ FullSimplify[
+ n + n\^2 - s\ \((h + h\^2\ s + s\ u\^2)\)])\)\[IndentingNewLine]
+ FullSimplify[
+ 1\/\((BesselJ[1\/2 + n, a\ u] + \[ImaginaryI]\ BesselY[1\/2 + n, a\ u])\
+\) /. n \[Rule] 0]\[IndentingNewLine]
+ FullSimplify[\((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\
+\/2 + n, s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ \
+u] + s\ u\ BesselY[3\/2 + n, s\ u])\))\)\/1 /.
+ n \[Rule] 0]\[IndentingNewLine]
+ si = Collect[
+ equationk/\((\(1\/\((BesselJ[1\/2 + n,
+ a\ u] + \[ImaginaryI]\ BesselY[1\/2 + n,
+ a\ u])\)\) \(\(1\/1\)\((\((n - h\ s)\)\ BesselJ[
+ 1\/2 + n, s\ u] -
+ s\ u\ BesselJ[3\/2 + n,
+ s\ u] + \[ImaginaryI]\ \((\((\(-n\) +
+ h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\))\) /. trans,
+ BesselY[1\/2 + n, a\ u], FullSimplify]\[IndentingNewLine]
+ Simplify[
+ equationk/\((\((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] - s\ u\ \
+BesselJ[3\/2 + n, s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 \
++ n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ u])\))\)\/\((BesselJ[1\/2 + n, a\ u] \
++ \[ImaginaryI]\ BesselY[1\/2 + n, a\ u])\))\) /. {q \[Rule] \ u\ I,
+ n \[Rule] 0}]\[IndentingNewLine]
+ FullSimplify[\(si/I\)/Pi*4 - di1 + di2]\[IndentingNewLine]
+ di1 =
+ FullSimplify[\(si/I\)/Pi*4 - \ \((\
+ BesselJ[1\/2 + n, a\ u]^2)\) + \ \((\
+ BesselY[1\/2 + n, a\ u]^2)\) +
+ 1\/2\ \[Pi]\ BesselJ[1\/2 + n, a\ u]\ \(BesselY[1\/2 + n, a\ u]/I\)/
+ Pi*4]\[IndentingNewLine]
+ di2 =
+ Simplify[\((\ \(-\ \((\ BesselJ[1\/2 + n, a\ u]^2)\)\) + \ \((\
+ BesselY[1\/2 + n, a\ u]^2)\) +
+ 1\/2\ \[Pi]\ BesselJ[1\/2 + n,
+ a\ u]\ \(BesselY[1\/2 + n, a\ u]/I\)/
+ Pi*4)\)]\[IndentingNewLine]\[IndentingNewLine]
+ \)\)\)], "Input"],
+
+Cell[BoxData[
+ \(n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((n - h\ s)\)\^2\ BesselJ[1\/2 + n, s\ u]\^2 +
+ 2\ s\ \((\(-n\) + h\ s)\)\ u\ BesselJ[1\/2 + n, s\ u]\ BesselJ[
+ 3\/2 + n, s\ u] +
+ s\^2\ u\^2\ BesselJ[3\/2 + n, s\ u]\^2 + \((\((\(-n\) + h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ u])\)\^2)\)/\((BesselJ[1\
+\/2 + n, a\ u]\^2 + BesselY[1\/2 + n, a\ u]\^2)\)\)], "Output"],
+
+Cell[BoxData[
+ \(\[ImaginaryI]\ \[ExponentialE]\^\(\(-\[ImaginaryI]\)\ a\ u\)\ \@\(\[Pi]\
+\/2\)\ \@\(a\ u\)\)], "Output"],
+
+Cell[BoxData[
+ \(\(\[ExponentialE]\^\(\(-\[ImaginaryI]\)\ s\ u\)\ \@\(2\/\[Pi]\)\ \((\(-\
+\[ImaginaryI]\)\ \((1 + h\ s)\) + s\ u)\)\)\/\@\(s\ u\)\)], "Output"],
+
+Cell[BoxData[
+ \(\(-\(1\/2\)\)\ \[Pi]\ BesselJ[1\/2 + n, a\ u]\ BesselY[1\/2 + n,
+ a\ u] - \(\[Pi]\ BesselJ[1\/2 + n, a\ u]\^2\ \((\((n - h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] - s\ u\ BesselY[3\/2 + n, s\ u])\)\)\/\(2\ \((\((\(-n\
+\) + h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u] + \
+\[ImaginaryI]\ \((\((n - h\ s)\)\ BesselY[1\/2 + n, s\ u] - s\ u\ \
+BesselY[3\/2 + n, s\ u])\))\)\) - \(\[ImaginaryI]\ \[Pi]\ \((\((n - h\ s)\)\ \
+BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[1\/2 + n, \
+a\ u]\^2\)\/\(2\ \((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] - 2\ s\ u\ BesselJ[3\
+\/2 + n, s\ u] + 2\ \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, \
+s\ u] + s\ u\ BesselY[3\/2 + n, s\ u])\)\)\)], "Output"],
+
+Cell[BoxData[
+ \(\(\[ImaginaryI]\ \@\(s\ u\)\ \((\[ExponentialE]\^\(2\ \[ImaginaryI]\ a\ \
+u\)\ \((\(-\[ImaginaryI]\) - \[ImaginaryI]\ h\ s + s\ u)\) + \
+\[ExponentialE]\^\(2\ \[ImaginaryI]\ s\ u\)\ \((\[ImaginaryI] + \[ImaginaryI]\
+\ h\ s + s\ u)\))\)\)\/\(2\ \@\(\[ImaginaryI]\ a\ u\)\ \@\(a\ u\)\ \@\(\
+\[ImaginaryI]\ s\ u\)\ \((1 + h\ s + \[ImaginaryI]\ s\ u)\)\)\)], "Output"],
+
+Cell[BoxData[
+ \(0\)], "Output"],
+
+Cell[BoxData[
+ \(\(-\(\((\((BesselJ[1\/2 + n, a\ u]\^2 +
+ BesselY[1\/2 + n, a\ u]\^2)\)\ \((\((n - h\ s)\)\ BesselJ[
+ 1\/2 + n, s\ u] -
+ s\ u\ BesselJ[3\/2 + n,
+ s\ u] + \[ImaginaryI]\ \((\((n - h\ s)\)\ BesselY[
+ 1\/2 + n, s\ u] -
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\))\)/\((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u] -
+ s\ u\ BesselJ[3\/2 + n,
+ s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[
+ 1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\)\)\)], "Output"],
+
+Cell[BoxData[
+ \(\(-\((BesselJ[1\/2 + n, a\ u] + \[ImaginaryI]\ BesselY[1\/2 + n, a\ u])\
+\)\^2\)\)], "Output"]
+}, Open ]],
+
+Cell["The solution from the bible at n=0", "Input"],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+R[r_]=(Sqrt[H^2+b^2k2^2al^2](G Sin[(r-a)al]+a k1 al \
+Cos[(r-a)al]))/Sqrt[(b-a)(a^2k1^2al^2+G^2)(H^2+b^2k2^2al^2)+(H a k1+G b k2)(G \
+H + a b k2 k1 al^2)]\
+\>", "Input"],
+
+Cell[BoxData[
+ \(\(\@\(H\^2 + al\^2\ b\^2\ k2\^2\)\ \((a\ al\ k1\ Cos[al\ \((\(-a\) + r)\
+\)] + G\ Sin[al\ \((\(-a\) + r)\)])\)\)\/\@\(\((a\ H\ k1 + b\ G\ k2)\)\ \((G\ \
+H + a\ al\^2\ b\ k1\ k2)\) + \((\(-a\) + b)\)\ \((G\^2 + a\^2\ al\^2\ \
+k1\^2)\)\ \((H\^2 + al\^2\ b\^2\ k2\^2)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\(\[IndentingNewLine]\)\(p = {k1 \[Rule] 1, h1 \[Rule] h,
+ a \[Rule] s, k2 \[Rule] 0, h2 \[Rule] 1, b \[Rule] ae,
+ G \[Rule] 1 + h\ s, H \[Rule] ae}\)\)\)], "Input"],
+
+Cell[BoxData[
+ \({k1 \[Rule] 1, h1 \[Rule] h, a \[Rule] s, k2 \[Rule] 0, h2 \[Rule] 1,
+ b \[Rule] ae, G \[Rule] 1 + h\ s, H \[Rule] ae}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["books=FullSimplify[1 /( 2 Pi r r0) R[r] R[r0]/.p]", "Input"],
+
+Cell[BoxData[
+ \(\(\((al\ s\ Cos[al\ \((r - s)\)] + \((1 + h\ s)\)\ Sin[al\ \((r - \
+s)\)])\)\ \((al\ s\ Cos[al\ \((r0 - s)\)] + \((1 + h\ s)\)\ Sin[al\ \((r0 - \
+s)\)])\)\)\/\(2\ \[Pi]\ r\ r0\ \((s\ \((1 + h\ s)\) + \((ae - s)\)\ \((al\^2\ \
+s\^2 + \((1 + h\ s)\)\^2)\))\)\)\)], "Output"]
+}, Open ]],
+
+Cell["Where al is the solution of", "Input"],
+
+Cell[CellGroupData[{
+
+Cell["FullSimplify[equationk/.{n->0, q->I al}]", "Input"],
+
+Cell[BoxData[
+ \(\(\[ImaginaryI]\ \((al\ s\ Cos[al\ \((a - s)\)] + \((1 + h\ s)\)\ \
+Sin[al\ \((a - s)\)])\)\)\/\(\@\(\[ImaginaryI]\ a\ al\)\ \@\(\[ImaginaryI]\ \
+al\ s\)\)\)], "Output",
+ GeneratedCell->False,
+ CellAutoOverwrite->False]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["(al s Cos[al (a-s)]+(1+h s) Sin[al (a-s)])//TeXForm", "Input"],
+
+Cell["\<\
+\\text{al} s \\cos (\\text{al} (a-s))+(h s+1) \\sin (\\text{al} (a-s))\
+\>", "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["me=FullSimplify[solnBJY/.n->0]", "Input"],
+
+Cell[BoxData[
+ \(\(\@\(r\ u\)\ \((s\ u\ Cos[\((r - s)\)\ u] + \((1 + h\ s)\)\ Sin[\((r - \
+s)\)\ u])\)\ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 + h\ s)\)\ Sin[\((r0 - s)\)\
+\ u])\)\)\/\(2\ \[Pi]\ r\^\(3/2\)\ \@r0\ \@\(r0\ u\)\ \((\((1 + h\ s)\)\ \((a \
++ a\ h\ s - h\ s\^2)\) + \((a - s)\)\ s\^2\ u\^2)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["FullSimplify[me/books/.{ae->a,u->al}]", "Input"],
+
+Cell[BoxData[
+ \(\(\@\(al\ r\)\ \@r0\)\/\(\@r\ \@\(al\ r0\)\)\)], "Output"]
+}, Open ]],
+
+Cell["\<\
+
+There is a good moment to look at the survival equation
+
+\
+\>", "Input"],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(surv[r_, r0_, u_] =
+ FullSimplify[
+ Exp[\(-D\)\ u^2\ t]
+ \(\ \((s\ u\ Cos[\((r - s)\)\ u] +
+ \((1 + h\ s)\)\ Sin[\((r - s)\)\ u])\)\
+ \((s\ u\ Cos[\((r0 - s)\)\ u] +
+ \((1 + h\ s)\)\ Sin[\((r0 - s)\)\ u])\)\)\/\(2\ \[Pi]\ r\ \
+ r0\ \ \((
+ \((1 + h\ s)\)\ \((a + a\ h\ s - h\ s\^2)\) +
+ \((a - s)\)\ s\^2\ u\^2)\)\)]\)], "Input"],
+
+Cell[BoxData[
+ \(\(E\^\(\(-D\)\ t\ u\^2\)\
+ \((s\ u\ Cos[\((r - s)\)\ u] + \((1 + h\ s)\)\ Sin[\((r - s)\)\ u])
+ \)\ \((s\ u\ Cos[\((r0 - s)\)\ u] +
+ \((1 + h\ s)\)\ Sin[\((r0 - s)\)\ u])\)\)\/\(2\ \[Pi]\ r\ r0\
+ \((\((1 + h\ s)\)\ \((a + a\ h\ s - h\ s\^2)\) +
+ \((a - s)\)\ s\^2\ u\^2)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["surv[r,r0,u]//TeXForm", "Input"],
+
+Cell["\<\
+\\frac{e^{-D t u^2} (s u \\cos ((r-s) u)+(h s+1) \\sin ((r-s) u)) (s u \\cos \
+((\\text{r0}-s) u)+(h s+1) \\sin ((\\text{r0}-s) u))}{2 \\pi r \\text{r0}
+ \\left((a-s) s^2 u^2+(h s+1) \\left(-h s^2+a h s+a\\right)\\right)}\
+\>", "Output"]
+}, Open ]],
+
+Cell[BoxData[
+ \(The\ decay\ of\ the\ survival\ function\)], "Input"],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+dsdt=FullSimplify[Integrate[D[4 Pi r^2 surv[r,r0,u],t],{r,s,a}]]\
+\>", "Input"],
+
+Cell[BoxData[
+ \(\(2\ D\ E\^\(\(-D\)\ t\ u\^2\)\
+ \((h\ s\^2\ u - \((a - s + a\ h\ s)\)\ u\ Cos[\((a - s)\)\ u] +
+ \((1 + h\ s + a\ s\ u\^2)\)\ Sin[\((a - s)\)\ u])\)\
+ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 + h\ s)\)\ Sin[\((r0 - s)\)\ u])
+ \)\)\/\(r0\ \((1 + h\ s)\)\ \((h\ s\^2 - a\ \((1 + h\ s)\))\) +
+ r0\ s\^2\ \((\(-a\) + s)\)\ u\^2\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["leavea=FullSimplify[D D[surv[r,r0,u],r]/.{r->a}]", "Input"],
+
+Cell[BoxData[
+ \(\(-\(\(D\ E\^\(\(-D\)\ t\ u\^2\)\
+ \((\(-\((a - s + a\ h\ s)\)\)\ u\ Cos[\((a - s)\)\ u] +
+ \((1 + h\ s + a\ s\ u\^2)\)\ Sin[\((a - s)\)\ u])\)\
+ \((s\ u\ Cos[\((r0 - s)\)\ u] +
+ \((1 + h\ s)\)\ Sin[\((r0 - s)\)\ u])\)\)\/\(2\ a\^2\ \[Pi]\
+ r0\ \((\((1 + h\ s)\)\ \((a + a\ h\ s - h\ s\^2)\) +
+ \((a - s)\)\ s\^2\ u\^2)\)\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell["The solution is correct", "Input"],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+FullSimplify[FullSimplify[D D[D[surv[r,r0,u],r],r]]+2 FullSimplify[D \
+D[surv[r,r0,u],r]/r]+FullSimplify[-D[surv[r,r0,u],t]]]\
+\>", "Input"],
+
+Cell[BoxData[
+ \(0\)], "Output"]
+}, Open ]],
+
+Cell["The solution has the good limit at r=s", "Input"],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[{
+ \(\[IndentingNewLine]leaves =
+ FullSimplify[\ \(-\ D\)\ D[surv[r, r0, u], r] /. {r \[Rule] s}]\n\t\t\t
+ \),
+ \(leaves =
+ FullSimplify[\(-\ D\)\ h\ surv[r, r0, u] /. {r \[Rule] s}]\)}], "Input"],
+
+Cell[BoxData[
+ \(\(D\ E\^\(\(-D\)\ t\ u\^2\)\ h\ u\
+ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 + h\ s)\)\ Sin[\((r0 - s)\)\ u])
+ \)\)\/\(\(-2\)\ \[Pi]\ r0\ \((1 + h\ s)\)\
+ \((a + a\ h\ s - h\ s\^2)\) -
+ 2\ \[Pi]\ r0\ \((a - s)\)\ s\^2\ u\^2\)\)], "Output"],
+
+Cell[BoxData[
+ \(\(D\ E\^\(\(-D\)\ t\ u\^2\)\ h\ u\
+ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 + h\ s)\)\ Sin[\((r0 - s)\)\ u])
+ \)\)\/\(\(-2\)\ \[Pi]\ r0\ \((1 + h\ s)\)\
+ \((a + a\ h\ s - h\ s\^2)\) -
+ 2\ \[Pi]\ r0\ \((a - s)\)\ s\^2\ u\^2\)\)], "Output"]
+}, Open ]],
+
+Cell[BoxData[
+ \(So\ the\ total\ decay\ is\)], "Input"],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\nFullSimplify[dsdt - leavea\ *\ 4\ Pi\ a^2 - leaves*4\ \ Pi\ s^2]
+ \)\)], "Input"],
+
+Cell[BoxData[
+ \(0\)], "Output"]
+}, Open ]],
+
+Cell["Verify also also the limit r = a", "Input"],
+
+Cell[CellGroupData[{
+
+Cell["surv[a,r0,u]", "Input"],
+
+Cell[BoxData[
+ \(\(\[ExponentialE]\^\(\(-D\)\ t\ u\^2\)\ \((s\ u\ Cos[\((a - s)\)\ u] + \
+\((1 + h\ s)\)\ Sin[\((a - s)\)\ u])\)\ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 \
++ h\ s)\)\ Sin[\((r0 - s)\)\ u])\)\)\/\(2\ a\ \[Pi]\ r0\ \((\((1 + h\ s)\)\ \
+\((a + a\ h\ s - h\ s\^2)\) + \((a - s)\)\ s\^2\ u\^2)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["solnBJY", "Input"],
+
+Cell[BoxData[
+ \(\((\((1 +
+ 2\ n)\)\ \[Pi]\ u\^2\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[
+ 1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\)\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[
+ 1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \(\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, \
+s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u])\)\^2 + \((\((\(-n\) + h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
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+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n,
+ a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\))\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\(\[IndentingNewLine]\)\(solute =
+ numerator/\((4\ D\ \[Pi]\ \@r\ \@r0\ \ equationk)\)\)\)\)], "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(numerator\\)\\\" is similar to existing \
+symbol \\\"\\!\\(Numerator\\)\\\". \
+\\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", ButtonStyle->\\\"RefGuideLinkText\
+\\\", ButtonFrame->None, ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], \
+"Message"],
+
+Cell[BoxData[
+ \(numerator\/\(4\ D\ equationk\ \[Pi]\ \@r\ \@r0\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["This solution has poles at the zeroes of ", "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(the\\)\\\" is similar to existing symbol \
+\\\"\\!\\(The\\)\\\". \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", \
+ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ \({at\ has\ of\ poles\ the\ This\ zeroes\ \((An \[Rule] \(-\(\((BesselK[
+ 1\/2 + n,
+ a\ q]\ \((\((q\ s\ BesselI[\(-\(1\/2\)\) + n,
+ q\ s] - \((1 + 2\ h\ s)\)\ BesselI[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)/\((4\ D\ \[Pi]\ \@r0\ \
+\((\((q\ s\ BesselI[\(-\(1\/2\)\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\))\))\)\)\))\),
+ at\ has\ of\ poles\ the\ This\ zeroes\ \((Bn \[Rule] \(-\(\((\((q\ s\ \
+BesselI[\(-\(1\/2\)\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ \((BesselI[
+ 1\/2 + n, q\ r0]\ BesselK[1\/2 + n, a\ q] -
+ BesselI[1\/2 + n, a\ q]\ BesselK[1\/2 + n,
+ q\ r0])\))\)/\((4\ D\ \[Pi]\ \@r0\ \((\((q\ s\ \
+BesselI[\(-\(1\/2\)\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)\)\))\)}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(equationk =
+ FullSimplify[\((q\ s\ BesselI[\(-\(1\/2\)\) + n,
+ q\ s] - \((1 + 2\ h\ s)\)\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)/2]\ BesselK[1\/2 + n,
+ a\ q] + BesselI[1\/2 + n,
+ a\ q]\ FullSimplify[\((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\)/2]\)], "Input"],
+
+Cell[BoxData[
+ \(\((\((n - h\ s)\)\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n, a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(numerator =
+ 2 \((\ BesselK[1\/2 + n,
+ a\ q]\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n,
+ q\ r] +
+ BesselI[1\/2 + n,
+ q\ r]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\)\ \((\((\((n - h\ s)\)\ BesselI[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n,
+ q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\))\))\)/\((\((\(-n\) +
+ h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\)\)], "Input"],
+
+Cell[BoxData[
+ \(\((2\ BesselK[1\/2 + n,
+ a\ q]\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n,
+ q\ r] +
+ BesselI[1\/2 + n,
+ q\ r]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\)\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] + q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\))\))\)/\((\((\(-n\) +
+ h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["Solve[equationk==0,BesselI[1/2 + n, a q]]", "Input"],
+
+Cell[BoxData[
+ \({{BesselI[1\/2 + n,
+ a\ q] \[Rule] \(-\(\(\((n\ BesselI[1\/2 + n, q\ s] -
+ h\ s\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n,
+ a\ q]\)\/\(\(-n\)\ BesselK[1\/2 + n, q\ s] +
+ h\ s\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s]\)\)\)}}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(denominator =
+ Simplify[\(1\/q\) \((BesselK[1\/2 + n,
+ a\ q]\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ 2\ q\ s\ BesselK[3\/2 + n,
+ q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 + \(n + n\^2 \
+- s\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, \
+q\ s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\))\)]\)], "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(denominator\\)\\\" is similar to existing \
+symbol \\\"\\!\\(Denominator\\)\\\". \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\
+\", ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ \(\(BesselK[1\/2 + n, a\ q]\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n, \
+q\ s] + 2\ q\ s\ BesselK[3\/2 + n, q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 \
++ \(n + n\^2 - s\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ \
+BesselK[1\/2 + n, q\ s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\)\)\/q\)], \
+"Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["The residues for this integration are", "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(for\\)\\\" is similar to existing symbol \
+\\\"\\!\\(For\\)\\\". \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", \
+ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(this\\)\\\" is similar to existing symbol \\\
+\"\\!\\(This\\)\\\". \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", \
+ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ \(are\ for\ integration\ residues\ The\ this\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(denominator =
+ Simplify[\(1\/q\) \((BesselK[1\/2 + n,
+ a\ q]\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ 2\ q\ s\ BesselK[3\/2 + n,
+ q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 + \(n + n\^2 \
+- s\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, \
+q\ s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\))\)]\)], "Input"],
+
+Cell[BoxData[
+ \(\(BesselK[1\/2 + n, a\ q]\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n, \
+q\ s] + 2\ q\ s\ BesselK[3\/2 + n, q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 \
++ \(n + n\^2 - s\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ \
+BesselK[1\/2 + n, q\ s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\)\)\/q\)], \
+"Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+Such that the solution is
+\
+\>", "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(Such\\)\\\" is similar to existing symbol \\\
+\"\\!\\(Sech\\)\\\". \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", \
+ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ \({is\ Such\ that\ the\ \((An \[Rule] \(-\(\((BesselK[1\/2 + n,
+ a\ q]\ \((\((q\ s\ BesselI[\(-\(1\/2\)\) + n,
+ q\ s] - \((1 + 2\ h\ s)\)\ BesselI[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)/\((4\ D\ \[Pi]\ \@r0\ \
+\((\((q\ s\ BesselI[\(-\(1\/2\)\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\))\))\)\)\))\),
+ is\ Such\ that\ the\ \((Bn \[Rule] \(-\(\((\((q\ s\ BesselI[\(-\(1\/2\)\
+\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ \((BesselI[
+ 1\/2 + n, q\ r0]\ BesselK[1\/2 + n, a\ q] -
+ BesselI[1\/2 + n, a\ q]\ BesselK[1\/2 + n,
+ q\ r0])\))\)/\((4\ D\ \[Pi]\ \@r0\ \((\((q\ s\ \
+BesselI[\(-\(1\/2\)\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)\)\))\)}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(prefn = \
+ q\ numerator/\((2\ \[Pi]\ \@r\ \@r0\ \ denominator)\)\)], "Input"],
+
+Cell[BoxData[
+ \(\((q\^2\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[1\/2 + n,
+ q\ r] +
+ BesselI[1\/2 + n,
+ q\ r]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\)\ \((\((\((n - h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] + q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)/\((\[Pi]\ \@r\ \@r0\ \((\((\(-n\) +
+ h\ s)\)\ BesselK[1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\)\ \((\(-2\)\ \((n - h\ s)\)\ BesselK[1\/2 + n,
+ q\ s] +
+ 2\ q\ s\ BesselK[3\/2 + n,
+ q\ s])\)\ \((1\/BesselK[1\/2 + n, a\ q]\^2 + \(n + n\^2 - s\
+\ \((h + h\^2\ s - q\^2\ s)\)\)\/\((\((\(-n\) + h\ s)\)\ BesselK[1\/2 + n, q\ \
+s] + q\ s\ BesselK[3\/2 + n, q\ s])\)\^2)\))\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["mysol=FullSimplify[prefn/.{n->0, q->I al}]", "Input"],
+
+Cell[BoxData[
+ \(\(\[ExponentialE]\^\(2\ \[ImaginaryI]\ al\ s\)\ \@\(\[ImaginaryI]\ al\ \
+r\)\ \((al\ s\ Cos[al\ \((r - s)\)] + \((1 + h\ s)\)\ Sin[al\ \((r - s)\)])\)\
+\ \((al\ s\ Cos[al\ \((r0 - s)\)] + \((1 + h\ s)\)\ Sin[al\ \((r0 - \
+s)\)])\)\)\/\(2\ \[Pi]\ r\^\(3/2\)\ \@r0\ \@\(\[ImaginaryI]\ al\ r0\)\ \((\
+\[ExponentialE]\^\(2\ \[ImaginaryI]\ al\ s\)\ s\^2\ \((h + \((al\^2 + h\^2)\)\
+\ s)\) + a\ \[ExponentialE]\^\(2\ \[ImaginaryI]\ a\ al\)\ \((al\ s - \
+\[ImaginaryI]\ \((1 + h\ s)\))\)\^2)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\[ImaginaryI]\ \((al\ s\ Cos[al\ \((a - s)\)] + \((1 + h\ s)\)\ \
+Sin[al\ \((a - s)\)])\)\)\/\(\@\(\[ImaginaryI]\ a\ al\)\ \@\(\[ImaginaryI]\ \
+al\ s\)\)\)], "Input"],
+
+Cell[BoxData[
+ \(\(\[ImaginaryI]\ \((al\ s\ Cos[al\ \((a - s)\)] + \((1 + h\ s)\)\ \
+Sin[al\ \((a - s)\)])\)\)\/\(\@\(\[ImaginaryI]\ a\ al\)\ \@\(\[ImaginaryI]\ \
+al\ s\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(trans = {BesselK[n_, q\ x_] ->
+ 1/2\ Pi\ \ I\ Exp[\(-Pi\)\ \((n)\)/2\ I] \((\(-BesselJ[n, u\ x]\) +
+ I\ BesselY[n, u\ x])\),
+ BesselI[n_, q\ x_] -> Exp[\ Pi\ \((n)\)/2\ I] BesselJ[n, u\ x],
+ q \[Rule] I\ u}\)], "Input"],
+
+Cell[BoxData[
+ \({BesselK[n_, q\ x_] \[Rule]
+ 1\/2\ \[ImaginaryI]\ \[ExponentialE]\^\(\(-\(1\/2\)\)\ \[ImaginaryI]\ \
+n\ \[Pi]\)\ \[Pi]\ \((\(-BesselJ[n, u\ x]\) + \[ImaginaryI]\ BesselY[n,
+ u\ x])\),
+ BesselI[n_,
+ q\ x_] \[Rule] \[ExponentialE]\^\(\(\[ImaginaryI]\ n\ \[Pi]\)\/2\)\ \
+BesselJ[n, u\ x], q \[Rule] \[ImaginaryI]\ u}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["perfnBJ=Simplify[prefn/.trans]", "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((\((n - h\ s)\)\ \
+BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u] + \[ImaginaryI]\ \
+\((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
+u])\))\)\^2\ \((1\/\((BesselJ[1\/2 + n, a\ u] - \[ImaginaryI]\ BesselY[1\/2 + \
+n, a\ u])\)\^2 + \(n + n\^2 - s\ \((h + h\^2\ s + s\ u\^2)\)\)\/\((\((\(-n\) \
++ h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u] - \
+\[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ \
+BesselY[3\/2 + n, s\ u])\))\)\^2)\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["equationj=Simplify[equationk/.trans]", "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(equationj\\)\\\" is similar to existing \
+symbol \\\"\\!\\(equationk\\)\\\". \
+\\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", ButtonStyle->\\\"RefGuideLinkText\
+\\\", ButtonFrame->None, ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], \
+"Message"],
+
+Cell[BoxData[
+ \(\(-\(1\/2\)\)\ \[Pi]\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, a\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, a\ u] +
+ BesselJ[1\/2 + n,
+ a\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\(\[IndentingNewLine]\)\(solnBJ = \(-\((\[Pi]\ u\^2\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)\)/\((8\ \@r\ \@r0\ \
+\(\(1\/BesselJ[1\/2 + n, a\ u]\^2\)\((\((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\))\)\ BesselJ[1\/2 + n, a\ u]\^2 + \
+\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ \
+u])\)\^2)\)\))\)\)\)\)], "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((\[Pi]\ u\^2\ BesselJ[1\/2 + n, a\ u]\^2\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((\((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\))\)\ BesselJ[1\/2 + n, a\ u]\^2 + \
+\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ \
+u])\)\^2)\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+P[n_,x_]=BesselY[n,x]+BesselJ[n,x]
+M[n_,x_]=BesselY[n,x]-BesselJ[n,x]\
+\>", "Input"],
+
+Cell[BoxData[
+ \(BesselJ[n, x] + BesselY[n, x]\)], "Output"],
+
+Cell[BoxData[
+ \(\(-BesselJ[n, x]\) + BesselY[n, x]\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["\<\
+Solve[{PL[n,x]==BesselY[n,x]+BesselJ[n,x],
+MI[n,x]==BesselY[n,x]-BesselJ[n,x]},{BesselY[n,x],BesselJ[n,x]}]\
+\>", "Input"],
+
+Cell[BoxData[
+ \({{BesselY[n, x] \[Rule] 1\/2\ \((MI[n, x] + PL[n, x])\),
+ BesselJ[n, x] \[Rule]
+ 1\/2\ \((\(-MI[n, x]\) + PL[n, x])\)}}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(solnBJ1 =
+ Simplify[\(-\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)\)/\((8\ \@r\ \@r0\ \((\((n +
+ n\^2 - s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((n - h\ s)\)\ \((BesselJ[1\/2 + \
+n, s\ u] + BesselY[1\/2 + n, s\ u])\) - s\ u\ \((BesselJ[3\/2 + n, s\ u] + \
+BesselY[3\/2 + n, s\ u])\))\)\^2/\((BesselJ[1\/2 + n, a\ u] + BesselY[1\/2 + \
+n, a\ u])\)\^2)\))\))\)]\)], "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((n - h\ s)\)\ \((BesselJ[1\/2 + n, s\ \
+u] + BesselY[1\/2 + n, s\ u])\) - s\ u\ \((BesselJ[3\/2 + n, s\ u] + \
+BesselY[3\/2 + n, s\ u])\))\)\^2\/\((BesselJ[1\/2 + n, a\ u] + BesselY[1\/2 + \
+n, a\ u])\)\^2)\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["siso=Solve[FullSimplify[equationj/.n->0]==0,Sin[(a-s) u]]", "Input"],
+
+Cell[BoxData[
+ \({{Sin[\((a - s)\)\ u] \[Rule] \(-\(\(s\ u\ Cos[\((a - s)\)\ u]\)\/\(1 +
+ h\ s\)\)\)}}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(FullSimplify[
+ Simplify[\(-\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[
+ 1\/2 + n, r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)\)/\((8\ \@r\ \@r0\ \
+\(\(1\/BesselJ[1\/2 + n, a\ u]\^2\)\((\((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\))\)\ BesselJ[1\/2 + n, a\ u]\^2 + \
+\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ \
+u])\)\^2)\)\))\) /. n \[Rule] 0]]\)], "Input"],
+
+Cell[BoxData[
+ \(\(\@\(r\ u\)\ Sin[a\ u]\^2\ \((s\ u\ Cos[\((r - s)\)\ u] + \((1 + h\ s)\
+\)\ Sin[\((r - s)\)\ u])\)\ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 + h\ s)\)\ \
+Sin[\((r0 - s)\)\ u])\)\)\/\(2\ \[Pi]\ r\^\(3/2\)\ \@r0\ \@\(r0\ u\)\ \((\(-a\
+\)\ s\^2\ u\^2\ Cos[s\ u]\^2 + s\^2\ \((h + h\^2\ s + s\ u\^2)\)\ Sin[a\ \
+u]\^2 + a\ \((1 + h\ s)\)\ \((\(-\((1 + h\ s)\)\)\ Sin[s\ u]\^2 + s\ u\ Sin[2\
+\ s\ u])\))\)\)\)], "Output"]
+}, Open ]],
+
+Cell["", "Input"],
+
+Cell[CellGroupData[{
+
+Cell["FullSimplify[perfnBJ/.n->0,]", "Input"],
+
+Cell[BoxData[
+ RowBox[{\(Syntax::"com"\), \(\(:\)\(\ \)\), "\<\"Warning: comma \
+encountered with no adjacent expression; the expression will be treated as \
+Null. \\!\\(\\\"\\\\n\\\"\\) \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", \
+ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"Syntax::com\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ \(\(-\(\(\[ExponentialE]\^\(\(-\[ImaginaryI]\)\ \((a - s)\)\ u\)\ \@\(r\ \
+u\)\ \((s\ u\ Cos[\((r - s)\)\ u] + \((1 +
+ h\ s)\)\ Sin[\((r - s)\)\ u])\)\ \((s\ u\ Cos[\((r0 -
+ s)\)\ u] + \((1 +
+ h\ s)\)\ Sin[\((r0 -
+ s)\)\ u])\)\)\/\(2\ \[Pi]\ r\^\(3/2\)\ \@r0\ \@\(r0\
+\ u\)\ \((\((a\ \((1 + h\ s + \[ImaginaryI]\ s\ u)\)\^2 -
+ s\^2\ \((h + h\^2\ s + s\ u\^2)\))\)\ Cos[\((a -
+ s)\)\ u] + \[ImaginaryI]\ \((a\ \((1 + h\ s + \
+\[ImaginaryI]\ s\ u)\)\^2 +
+ s\^2\ \((h + h\^2\ s + s\ u\^2)\))\)\ Sin[\((a -
+ s)\)\ u])\)\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["perfnBJ", "Input"],
+
+Cell[BoxData[
+ \(\(-\(\((\[Pi]\ u\^2\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ BesselY[1\/2 + n, r\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\ \((\((n -
+ h\ s)\)\ BesselJ[1\/2 + n, s\ u]\ BesselY[1\/2 + n,
+ r0\ u] -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((\((n - h\ s)\)\ \
+BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u] + \[ImaginaryI]\ \
+\((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
+u])\))\)\^2\ \((1\/\((BesselJ[1\/2 + n, a\ u] - \[ImaginaryI]\ BesselY[1\/2 + \
+n, a\ u])\)\^2 + \(n + n\^2 - s\ \((h + h\^2\ s + s\ u\^2)\)\)\/\((\((\(-n\) \
++ h\ s)\)\ BesselJ[1\/2 + n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u] - \
+\[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] + s\ u\ \
+BesselY[3\/2 + n, s\ u])\))\)\^2)\))\)\)\)\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell["The final solution", "Input"],
+
+Cell[BoxData[
+ \({final\ The\ \((An \[Rule] \(-\(\((BesselK[1\/2 + n,
+ a\ q]\ \((\((q\ s\ BesselI[\(-\(1\/2\)\) + n,
+ q\ s] - \((1 + 2\ h\ s)\)\ BesselI[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, q\ r0] +
+ BesselI[1\/2 + n,
+ q\ r0]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)/\((4\ D\ \[Pi]\ \@r0\ \
+\((\((q\ s\ BesselI[\(-\(1\/2\)\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n, q\ s])\))\))\)\)\))\),
+ final\ The\ \((Bn \[Rule] \(-\(\((\((q\ s\ BesselI[\(-\(1\/2\)\) + n,
+ q\ s] - \((1 + 2\ h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ \((BesselI[
+ 1\/2 + n, q\ r0]\ BesselK[1\/2 + n, a\ q] -
+ BesselI[1\/2 + n, a\ q]\ BesselK[1\/2 + n,
+ q\ r0])\))\)/\((4\ D\ \[Pi]\ \@r0\ \((\((q\ s\ \
+BesselI[\(-\(1\/2\)\) + n, q\ s] - \((1 + 2\ h\ s)\)\ BesselI[1\/2 + n,
+ q\ s] +
+ q\ s\ BesselI[3\/2 + n, q\ s])\)\ BesselK[
+ 1\/2 + n, a\ q] +
+ BesselI[1\/2 + n,
+ a\ q]\ \((q\ s\ BesselK[\(-\(1\/2\)\) + n,
+ q\ s] + \((1 + 2\ h\ s)\)\ BesselK[
+ 1\/2 + n, q\ s] +
+ q\ s\ BesselK[3\/2 + n,
+ q\ s])\))\))\)\)\))\)}\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(solnBJY = \((1 +
+ 2\ n)\) \((\[Pi]\ u\^2\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u]\ -
+ s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[1\/2 + n,
+ r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\)\ \((\((\((n - h\ s)\)\ BesselJ[
+ 1\/2 + n, s\ u]\ -
+ s\ u\ BesselJ[3\/2 + n, s\ u]\ )\)
+ BesselY[1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n,
+ s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \(\@r0\) \((\
+ n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \((\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 \
++ n, s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u])\)\^2 + \((\((\(-n\) + h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ u])\)\^2)\)/\((BesselJ[1\
+\/2 + n, a\ u]\^2 + BesselY[1\/2 + n, a\ u]\^2)\))\))\)\)], "Input"],
+
+Cell[BoxData[
+ RowBox[{\(General::"spell1"\), \(\(:\)\(\ \)\), "\<\"Possible spelling \
+error: new symbol name \\\"\\!\\(solnBJY\\)\\\" is similar to existing symbol \
+\\\"\\!\\(solnBJ\\)\\\". \\!\\(\\*ButtonBox[\\\"More\[Ellipsis]\\\", \
+ButtonStyle->\\\"RefGuideLinkText\\\", ButtonFrame->None, \
+ButtonData:>\\\"General::spell1\\\"]\\)\"\>"}]], "Message"],
+
+Cell[BoxData[
+ \(\((\((1 +
+ 2\ n)\)\ \[Pi]\ u\^2\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[
+ 1\/2 + n, r\ u] +
+ BesselJ[1\/2 + n,
+ r\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\)\ \((\((\((n - h\ s)\)\ BesselJ[1\/2 + n,
+ s\ u] - s\ u\ BesselJ[3\/2 + n, s\ u])\)\ BesselY[
+ 1\/2 + n, r0\ u] +
+ BesselJ[1\/2 + n,
+ r0\ u]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n,
+ s\ u])\))\))\)/\((8\ \@r\ \@r0\ \((n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \(\((\((\(-n\) + h\ s)\)\ BesselJ[1\/2 + n, \
+s\ u] + s\ u\ BesselJ[3\/2 + n, s\ u])\)\^2 + \((\((\(-n\) + h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ \
+u])\)\^2\)\/\(BesselJ[1\/2 + n, a\ u]\^2 + BesselY[1\/2 + n, a\ u]\^2\))\))\)\
+\)], "Output"]
+}, Open ]],
+
+Cell[CellGroupData[{
+
+Cell[BoxData[
+ \(\(\(\[IndentingNewLine]\)\(\[IndentingNewLine]\)\(\((FullSimplify[
+ Expand[\((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] - s\ u\ BesselJ[3\
+\/2 + n, s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[1\/2 + n, s\ \
+u] + s\ u\ BesselY[3\/2 + n, s\ u])\))\)\^2/\((BesselJ[1\/2 + n, a\ u] - \
+\[ImaginaryI]\ BesselY[1\/2 + n, a\ u])\)\^2 di1/di2]] +
+ FullSimplify[
+ n + n\^2 - s\ \((h + h\^2\ s + s\ u\^2)\)])\)\[IndentingNewLine]
+ FullSimplify[
+ 1\/\((BesselJ[1\/2 + n, a\ u] + \[ImaginaryI]\ BesselY[1\/2 + n, a\ u])\
+\) /. n \[Rule] 0]\[IndentingNewLine]
+ FullSimplify[\(\(1\/1\)\((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] -
+ s\ u\ BesselJ[3\/2 + n,
+ s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[
+ 1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\) /.
+ n \[Rule] 0]\[IndentingNewLine]
+ si = Collect[
+ equationk/\((\(1\/\((BesselJ[1\/2 + n,
+ a\ u] + \[ImaginaryI]\ BesselY[1\/2 + n,
+ a\ u])\)\) \(\(1\/1\) \((\((n - h\ s)\)\ BesselJ[
+ 1\/2 + n, s\ u] -
+ s\ u\ BesselJ[3\/2 + n,
+ s\ u] + \[ImaginaryI]\ \((\((\(-n\) +
+ h\ s)\)\ BesselY[1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)\))\) /.
+ trans, BesselY[1\/2 + n, a\ u], FullSimplify]\[IndentingNewLine]
+ Simplify[
+ equationk/\((\((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] -
+ s\ u\ BesselJ[3\/2 + n,
+ s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ BesselY[
+ 1\/2 + n, s\ u] +
+ s\ u\ BesselY[3\/2 + n, s\ u])\))\)/\((BesselJ[
+ 1\/2 + n,
+ a\ u] + \[ImaginaryI]\ BesselY[1\/2 + n,
+ a\ u])\))\) /. {q \[Rule] \ u\ I,
+ n \[Rule] 0}]\[IndentingNewLine]
+ FullSimplify[\(si/I\)/Pi*4 - di1 + di2]\[IndentingNewLine]
+ di1 =
+ FullSimplify[\(si/I\)/Pi*4 - \ \((\
+ BesselJ[1\/2 + n, a\ u]^2)\) + \ \((\
+ BesselY[1\/2 + n, a\ u]^2)\) +
+ 1\/2\ \[Pi]\ BesselJ[1\/2 + n, a\ u]\ \(BesselY[1\/2 + n, a\ u]/I\)/
+ Pi*4]\[IndentingNewLine]
+ di2 =
+ Simplify[\((\ \(-\ \((\ BesselJ[1\/2 + n, a\ u]^2)\)\) + \ \((\
+ BesselY[1\/2 + n, a\ u]^2)\) +
+ 1\/2\ \[Pi]\ BesselJ[1\/2 + n,
+ a\ u]\ \(BesselY[1\/2 + n, a\ u]/I\)/
+ Pi*4)\)]\[IndentingNewLine]\[IndentingNewLine]
+ \)\)\)], "Input"],
+
+Cell[BoxData[
+ \(n + n\^2 -
+ s\ \((h + h\^2\ s +
+ s\ u\^2)\) + \(di1\ \((\((n - h\ s)\)\ BesselJ[1\/2 + n, s\ u] - \
+s\ u\ BesselJ[3\/2 + n, s\ u] + \[ImaginaryI]\ \((\((\(-n\) + h\ s)\)\ \
+BesselY[1\/2 + n, s\ u] + s\ u\ BesselY[3\/2 + n, s\ u])\))\)\^2\)\/\(di2\ \
+\((BesselJ[1\/2 + n, a\ u] - \[ImaginaryI]\ BesselY[1\/2 + n, a\ \
+u])\)\^2\)\)], "Output"],
+
+Cell[BoxData[
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+There is a good moment to look at the survival equation
+
+\
+\>", "Input"],
+
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+ \\left((a-s) s^2 u^2+(h s+1) \\left(-h s^2+a h s+a\\right)\\right)}\
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+ Re[s\\/\\(a - s\\)] \[LessEqual] \\(-1\\) ||
+ Im[s\\/\\(a - s\\)] \[NotEqual] 0)\\)\\)]]\
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+ h\ s)\)\ \((a + a\ h\ s - h\ s\^2)\) + \((a -
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+ s)\)\ s\^2\ u\^2)\)\)\)\) - \(D\ \
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+s)\)\ u])\)\ \((s\ u\ Cos[\((r0 - s)\)\ u] + \((1 + h\ s)\)\ Sin[\((r0 - s)\)\
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+FullSimplify[Solve[(al s Cos[al (a-s)]+(1+h s) Sin[al (a-s)])==0,Cos[al \
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+\>", "Input"],
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index 0000000..8bd69e5
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new file mode 100644
index 0000000..a9e97bf
--- /dev/null
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diff --git a/ecell4/egfrd/legacy/doc/p1_fp.tex b/ecell4/egfrd/legacy/doc/p1_fp.tex
new file mode 100644
index 0000000..51efeef
--- /dev/null
+++ b/ecell4/egfrd/legacy/doc/p1_fp.tex
@@ -0,0 +1,94 @@
+\title{New p1 for GFRD using first-passage process}
+\author{Koichi Takahashi}
+\date{}
+\documentclass{article}
+\begin{document}
+\maketitle
+\begin{center}
+Initial version on Dec 18, 2006.\\
+Revised on Dec 19, 2006, Dec 22, 2006.
+\end{center}
+
+\section{The Green's function}
+
+We find the following in section 14.7 of C\&J (eq. 17 in page 366),
+that is for the sphere $0 \geq r > a$ with an absorbing surface
+and an unit instantaneous spherical surface source at $r = r_0, t = 0$;
+
+\begin{equation}
+v = \frac{1}{2 \pi a r r_0} \sum_{n=1}^{\infty} e^{- \frac{D n^2 \pi^2 t}{a^2} }
+\sin \frac{n \pi r}{a} \sin \frac{n \pi r_0}{a}.
+\end{equation}
+
+The initial condition with a Dirac delta $\delta(r,t)$ corresponds
+to taking the limit $r_0 \rightarrow 0$. Using
+\begin{equation}
+\lim_{r_0 \rightarrow 0}
+\left( \frac{a}{n \pi r_0} \sin \frac{n \pi r_0}{a}\right) = 1,
+\end{equation}
+we obtain the desired Green's function
+\begin{equation}
+p_1(r,t) =
+\frac{1}{2 a^2 r} \sum_{n=1}^{\infty} n \, e^{- \frac{D n^2 \pi^2 t}{a^2} }
+\sin \frac{n \pi r}{a}.
+\end{equation}
+
+A conceptually identical equation can be found in eq (3.12) in
+{\it Kalos and Verlet 1974}. See also 9.3 (3) and (19) in C\&J.
+
+The Jacobian in terms of $r$ is $4 \pi r^2$.
+
+\section{Survival probability}
+
+We want to calculate
+\begin{equation}
+S(t) = \int_{0}^{a} 4 \pi r^2 p_1(r,t) dr.
+\end{equation}
+
+We get
+\begin{equation}
+S(t) = -2 \sum_{n=1}^{\infty} (-1)^n e^{- \frac{D n^2 \pi^2 t}{a^2}}.
+\end{equation}
+
+Numerically, this series is not a good behaving one and does not converge well.
+Using the fact that
+\begin{equation}
+\sum_{n=1}^{\infty} (-1)^{(n-1)} e^{- n^2 w} =
+\frac{1}{2} ( 1 - \vartheta_4( 0, e^{-w} ) ),
+\end{equation}
+where $\vartheta$ is Jacobi's theta, we rewrite $S(t)$ as
+\begin{equation}
+S(t) = 1 - \vartheta_4( 0, e^{- \frac{D \pi^2 t}{a^2}} ).
+\end{equation}
+Then we can efficiently evaluate this function through a product
+representation
+\begin{equation}
+\vartheta_4( 0, q ) = \prod_{n=1}^{\infty} (1-q^{2n})(1-q^{(2n-1)})^2.
+\end{equation}
+
+\section{Sampling $r$}
+
+Unless we are somehow able to obtain an inverse function, one
+simple but not awfully efficient way to sample $r$ is to use another
+integral of $p_1(r,t)$,
+\begin{equation}
+\int_{0}^{r'} 4 \pi r^2 p_1(r,t) dr = \frac{2}{a \pi}
+\sum_{n=1}^{\infty} \frac{e^{- \frac{D n^2 \pi^2 t}{a^2}}
+\left( a \sin \frac{n \pi r'}{a} - n \pi r' \cos \frac{n \pi r'}{a} \right)}
+{n}.
+\end{equation}
+
+Using this, and eq. (6), with nonlinear programming, we find $r'$ so that
+\begin{equation}
+\xi - \frac{\int_{0}^{r'} 4 \pi r^2 p_1(r,t) dr}{S(t)} = 0,
+\end{equation}
+where $\xi$ is a unit uniform random number.
+
+
+%\begin{equation}
+%\frac{1}{\sqrt{2} \pi ^2 (D t)^{3/2}} \left( e^{-\frac{\pi ^2 r^2+a^2 w^2}{4
+% D \pi ^2 t}} r \left(\pi r \cosh \left(\frac{a r w}{2
+% D \pi t}\right)-a w \sinh \left(\frac{a r w}{2 D \pi
+% t}\right)\right) \right)
+%\end{equation}
+\end{document}
\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/doc/testing.txt b/ecell4/egfrd/legacy/doc/testing.txt
new file mode 100644
index 0000000..517ac54
--- /dev/null
+++ b/ecell4/egfrd/legacy/doc/testing.txt
@@ -0,0 +1,107 @@
+
+How to test EPDP code
+===========================
+
+#. make check
+
+#. Run dimer.py
+
+ * Run the model in debug mode as follows.
+
+ ::
+
+ % cd topdir
+ % LOGLEVEL=DEBUG python dimer.py
+
+ * Check if it does not crash. Then, run in the optimized mode again.
+ (Make sure that PROFMODE is set to True in the last part of dimer.py)::
+
+ % python -O dimer.py
+
+ and see if the profile looks ok (normally, drawTheta(), getNeighbors*(),
+ and ObjectMatrix-related methods will occupy the top places when
+ the concentration is fairly low, and BD-related methods will come
+ on the top when concentration is high.)
+
+ * Optionally, let it run for a night or more and ensure that it does not
+ crash. To make it run longer, change the following::
+
+ def profrun():
+ for _ in xrange( 15000 ):
+
+ to::
+
+ def profrun():
+ for _ in xrange( 50000000 ):
+
+ or something. Do not put the -O flag.
+
+
+#. Radial distribution function test
+
+ #. Enter samples/irreversible.
+
+ #. Run the following set of scripts::
+
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.3.out 1.25e-2 20000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.2.out 1.25e-3 20000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.1.out 1.25e-4 7000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.0.out 1.25e-5 5000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.-1.out 1.25e-6 2000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.-2.out 1.25e-7 2000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.-3.out 1.25e-8 1000000 &
+
+ #. This will take a while. When all is done, run the following and
+ visually verify that the simulation results coincide with the
+ analytical solution::
+
+ PYTHONPATH=../.. python plot.py irr.-3.out 0.0000000125 irr.-2.out 0.000000125 irr.-1.out 0.00000125 irr.0.out 0.0000125 irr.1.out 0.000125 irr.2.out 0.00125 irr.3.out 0.0125
+
+ #. Run similar for samples/reversible::
+
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.3.out 1.25e-2 5000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.2.out 1.25e-3 4000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.1.out 1.25e-4 2000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.0.out 1.25e-5 2000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.-1.out 1.25e-6 2000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.-2.out 1.25e-7 2000000 &
+ LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.-3.out 1.25e-8 1000000 &
+
+ #. Unlike the irreversible case, the reversible case needs a Mathematica
+ program to obtain the analytical solutions. To run Mathematica,
+ run make_p_rev_files.py.
+
+
+ #. Plot and visually check the result::
+
+ PYTHONPATH=../.. python plot.py rev.-3.out p_rev.-3.tsv 0.0000000125 rev.-2.out p_rev.-2.tsv 0.000000125 rev.-1.out p_rev.-1.tsv 0.00000125 rev.0.out p_rev.0.tsv 0.0000125 rev.1.out p_rev.1.tsv 0.000125 rev.2.out p_rev.2.tsv 0.00125 rev.3.out p_rev.3.tsv 0.0125
+
+
+#. Hardbody benchmark test.
+
+ Here we check if the simulator performss ok for different
+ concentration ranges, but without reactions.
+
+ ::
+
+ % cd samples/hardbody
+ % PYTHONPATH=../.. python -O run_all.py out.py
+
+ Then, plot the result::
+
+ % python plot.py
+
+ Check if the constant concentration case scales linearly to the
+ number of particles, the constant volume case scale according to
+ N^(5/3) for up to about uM range, and it scales with N^(2/3) for the
+ changing concentration case (inset).
+
+
+#. Systems with chemical reactions nor different diffusion rates are
+ not well tested yet. To test them, run mapk and pushpull...
+ (more tests follow...)
+
+
+
+
+
diff --git a/ecell4/egfrd/legacy/greens_functions.cpp b/ecell4/egfrd/legacy/greens_functions.cpp
new file mode 100644
index 0000000..c473951
--- /dev/null
+++ b/ecell4/egfrd/legacy/greens_functions.cpp
@@ -0,0 +1,213 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include <boost/python.hpp>
+
+#include "freeFunctions.hpp"
+#include "GreensFunction1DAbsAbs.hpp"
+#include "GreensFunction1DRadAbs.hpp"
+#include "GreensFunction3DSym.hpp"
+#include "GreensFunction3DAbsSym.hpp"
+#include "GreensFunction3DRadInf.hpp"
+#include "GreensFunction3D.hpp"
+#include "GreensFunction3DRadAbs.hpp"
+#include "GreensFunction3DAbs.hpp"
+
+BOOST_PYTHON_MODULE( _greens_functions )
+{
+ using namespace boost::python;
+
+ //import_array();
+ // free functions
+ def( "p_irr", p_irr );
+ def( "p_survival_irr", p_survival_irr );
+ def( "p_theta_free", p_theta_free );
+ def( "ip_theta_free", ip_theta_free );
+ def( "g_bd", g_bd );
+ def( "I_bd", I_bd );
+ def( "I_bd_r", I_bd_r );
+ def( "drawR_gbd", drawR_gbd );
+ def( "p_reaction_irr", __p_reaction_irr );
+ def( "p_reaction_irr_t_inf", __p_reaction_irr_t_inf );
+
+
+ class_<GreensFunction1DAbsAbs>("GreensFunction1DAbsAbs",
+ init<Real, Real, Real, Real>() )
+ .def( init<Real, Real, Real, Real, Real>())
+ .def( "getName", &GreensFunction1DAbsAbs::getName )
+ .def( "getD", &GreensFunction1DAbsAbs::getD )
+ .def( "getv", &GreensFunction1DAbsAbs::getv )
+ .def( "getsigma", &GreensFunction1DAbsAbs::getsigma )
+ .def( "seta", &GreensFunction1DAbsAbs::seta )
+ .def( "geta", &GreensFunction1DAbsAbs::geta )
+ .def( "setr0", &GreensFunction1DAbsAbs::setr0 )
+ .def( "getr0", &GreensFunction1DAbsAbs::getr0 )
+ .def( "drawTime", &GreensFunction1DAbsAbs::drawTime )
+ .def( "drawR", &GreensFunction1DAbsAbs::drawR )
+ .def( "drawEventType", &GreensFunction1DAbsAbs::drawEventType )
+ .def( "leaves", &GreensFunction1DAbsAbs::leaves )
+ .def( "leavea", &GreensFunction1DAbsAbs::leavea )
+ .def( "p_survival", &GreensFunction1DAbsAbs::p_survival )
+ .def( "calcpcum", &GreensFunction1DAbsAbs::calcpcum )
+ .def( "dump", &GreensFunction1DRadAbs::dump )
+ ;
+
+ class_<GreensFunction1DRadAbs>("GreensFunction1DRadAbs",
+ init<Real, Real, Real, Real, Real>() )
+ .def( init<Real, Real, Real, Real, Real, Real>())
+ .def( "getName", &GreensFunction1DRadAbs::getName )
+ .def( "getk", &GreensFunction1DRadAbs::getk )
+ .def( "getD", &GreensFunction1DRadAbs::getD )
+ .def( "getv", &GreensFunction1DRadAbs::getv )
+ .def( "getsigma", &GreensFunction1DRadAbs::getsigma )
+ .def( "seta", &GreensFunction1DRadAbs::seta )
+ .def( "geta", &GreensFunction1DRadAbs::geta )
+ .def( "setr0", &GreensFunction1DRadAbs::setr0 )
+ .def( "getr0", &GreensFunction1DRadAbs::getr0 )
+ .def( "drawTime", &GreensFunction1DRadAbs::drawTime )
+ .def( "drawR", &GreensFunction1DRadAbs::drawR )
+ .def( "drawEventType", &GreensFunction1DRadAbs::drawEventType )
+ .def( "flux_tot", &GreensFunction1DRadAbs::flux_tot )
+ .def( "flux_rad", &GreensFunction1DRadAbs::flux_rad )
+ .def( "fluxRatioRadTot", &GreensFunction1DRadAbs::fluxRatioRadTot )
+ .def( "p_survival", &GreensFunction1DRadAbs::p_survival )
+ .def( "calcpcum", &GreensFunction1DRadAbs::calcpcum )
+ .def( "dump", &GreensFunction1DRadAbs::dump )
+ ;
+
+ class_<GreensFunction3DSym>("GreensFunction3DSym", init<Real>())
+ .def( "getName", &GreensFunction3DSym::getName )
+ .def( "getD", &GreensFunction3DSym::getD )
+ .def( "drawTime", &GreensFunction3DSym::drawTime )
+ .def( "drawR", &GreensFunction3DSym::drawR )
+ .def( "p_r", &GreensFunction3DSym::p_r )
+ .def( "ip_r", &GreensFunction3DSym::ip_r )
+ .def( "dump", &GreensFunction3DSym::dump )
+ ;
+
+ class_<GreensFunction3DAbsSym>("GreensFunction3DAbsSym",
+ init<Real, Real>())
+ .def( "getName", &GreensFunction3DAbsSym::getName )
+ .def( "getD", &GreensFunction3DAbsSym::getD )
+ .def( "geta", &GreensFunction3DAbsSym::geta )
+ .def( "drawTime", &GreensFunction3DAbsSym::drawTime )
+ .def( "drawR", &GreensFunction3DAbsSym::drawR )
+ .def( "p_survival", &GreensFunction3DAbsSym::p_survival )
+ .def( "p_int_r", &GreensFunction3DAbsSym::p_int_r )
+ .def( "p_int_r_free", &GreensFunction3DAbsSym::p_int_r_free )
+ //.def( "p_r_fourier", &GreensFunction3DAbsSym::p_r_fourier )
+ ;
+
+ class_<GreensFunction3DRadInf>("GreensFunction3DRadInf",
+ init<Real, Real, Real, Real>())
+ .def( "getName", &GreensFunction3DRadInf::getName )
+ .def( "getD", &GreensFunction3DRadInf::getD )
+ .def( "getkf", &GreensFunction3DRadInf::getkf )
+ .def( "getSigma", &GreensFunction3DRadInf::getSigma )
+ .def( "drawTime", &GreensFunction3DRadInf::drawTime )
+ .def( "drawR", &GreensFunction3DRadInf::drawR )
+ .def( "drawTheta", &GreensFunction3DRadInf::drawTheta )
+
+// .def( "p_tot", &GreensFunction3DRadInf::p_tot )
+ .def( "p_free", &GreensFunction3DRadInf::p_free )
+ .def( "ip_free", &GreensFunction3DRadInf::ip_free )
+ .def( "p_corr", &GreensFunction3DRadInf::p_corr )
+ .def( "ip_corr", &GreensFunction3DRadInf::ip_corr )
+ .def( "p_survival", &GreensFunction3DRadInf::p_survival )
+ .def( "p_int_r", &GreensFunction3DRadInf::p_int_r )
+ .def( "p_theta", &GreensFunction3DRadInf::p_theta )
+ .def( "ip_theta", &GreensFunction3DRadInf::ip_theta )
+
+ .def( "dump", &GreensFunction3DRadInf::dump )
+ ;
+
+ class_<GreensFunction3D>("GreensFunction3D", init<Real, Real>())
+ .def( "getName", &GreensFunction3D::getName )
+ .def( "getD", &GreensFunction3D::getD )
+ .def( "getkf", &GreensFunction3D::getkf )
+ .def( "getSigma", &GreensFunction3D::getSigma )
+ .def( "drawTime", &GreensFunction3D::drawTime )
+ .def( "drawR", &GreensFunction3D::drawR )
+ .def( "drawTheta", &GreensFunction3D::drawTheta )
+
+ .def( "p_r", &GreensFunction3D::p_r )
+ .def( "ip_r", &GreensFunction3D::ip_r )
+ .def( "p_theta", &GreensFunction3D::p_theta )
+ .def( "ip_theta", &GreensFunction3D::ip_theta )
+
+ .def( "dump", &GreensFunction3D::dump )
+ ;
+
+ enum_<GreensFunction::EventKind>("PairEventKind")
+ .value( "IV_ESCAPE", GreensFunction3DRadAbs::IV_ESCAPE )
+ .value( "IV_REACTION", GreensFunction3DRadAbs::IV_REACTION )
+ .value( "IV_ESCAPE", GreensFunction1DRadAbs::IV_ESCAPE )
+ .value( "IV_REACTION", GreensFunction1DRadAbs::IV_REACTION )
+ ;
+
+ class_<GreensFunction3DRadAbs>("GreensFunction3DRadAbs",
+ init<Real, Real, Real, Real, Real>() )
+ .def( "getName", &GreensFunction3DRadAbs::getName )
+ .def( "geta", &GreensFunction3DRadAbs::geta )
+ .def( "getD", &GreensFunction3DRadAbs::getD )
+ .def( "getkf", &GreensFunction3DRadInf::getkf )
+ .def( "getSigma", &GreensFunction3DRadInf::getSigma )
+ .def( "drawTime", &GreensFunction3DRadAbs::drawTime )
+ //.def( "drawTime2", &GreensFunction3DRadAbs::drawTime2 )
+ .def( "drawEventType", &GreensFunction3DRadAbs::drawEventType )
+ .def( "drawR", &GreensFunction3DRadAbs::drawR )
+ .def( "drawTheta", &GreensFunction3DRadAbs::drawTheta )
+
+ .def( "p_survival", &GreensFunction3DRadAbs::p_survival )
+ .def( "dp_survival", &GreensFunction3DRadAbs::dp_survival )
+ .def( "p_leaves", &GreensFunction3DRadAbs::p_leaves )
+ .def( "p_leavea", &GreensFunction3DRadAbs::p_leavea )
+ .def( "leaves", &GreensFunction3DRadAbs::leaves )
+ .def( "leavea", &GreensFunction3DRadAbs::leavea )
+
+ .def( "p_0", &GreensFunction3DRadAbs::p_0 )
+ .def( "p_int_r", &GreensFunction3DRadAbs::p_int_r )
+ .def( "p_int_r", &GreensFunction3DRadAbs::p_int_r )
+ .def( "p_theta", &GreensFunction3DRadAbs::p_theta )
+ .def( "ip_theta", &GreensFunction3DRadAbs::ip_theta )
+ .def( "idp_theta", &GreensFunction3DRadAbs::idp_theta )
+
+ .def( "f_alpha0", &GreensFunction3DRadAbs::f_alpha0 )
+ .def( "alpha0_i", &GreensFunction3DRadAbs::alpha0_i )
+ .def( "f_alpha", &GreensFunction3DRadAbs::f_alpha )
+ .def( "f_alpha_aux", &GreensFunction3DRadAbs::f_alpha_aux )
+
+ .def( "p_survival_i_exp", &GreensFunction3DRadAbs::p_survival_i_exp )
+ .def( "p_survival_i_alpha", &GreensFunction3DRadAbs::p_survival_i_alpha )
+
+ //.def( "guess_maxi", &GreensFunction3DRadAbs::guess_maxi )
+
+ .def( "dump", &GreensFunction3DRadAbs::dump )
+
+// .def( "alpha_i", &GreensFunction3DRadAbs::alpha_i )
+ ;
+
+ class_<GreensFunction3DAbs>("GreensFunction3DAbs",
+ init<Real, Real, Real>())
+ .def( "getName", &GreensFunction3DAbs::getName )
+ .def( "geta", &GreensFunction3DAbs::geta )
+ .def( "getD", &GreensFunction3DAbs::getD )
+ .def( "drawTime", &GreensFunction3DAbs::drawTime )
+ .def( "drawR", &GreensFunction3DAbs::drawR )
+ .def( "drawTheta",
+ &GreensFunction3DAbs::drawTheta )
+
+ .def( "p_survival",
+ &GreensFunction3DAbs::p_survival )
+ .def( "dp_survival",
+ &GreensFunction3DAbs::dp_survival )
+ .def( "p_int_r", &GreensFunction3DAbs::p_int_r )
+ .def( "p_theta", &GreensFunction3DAbs::p_theta )
+ .def( "ip_theta", &GreensFunction3DAbs::ip_theta )
+ .def( "idp_theta",
+ &GreensFunction3DAbs::idp_theta )
+
+ .def( "dump", &GreensFunction3DAbs::dump )
+ ;
+}
diff --git a/ecell4/egfrd/legacy/gui/renderParticles.py b/ecell4/egfrd/legacy/gui/renderParticles.py
new file mode 100644
index 0000000..455db9a
--- /dev/null
+++ b/ecell4/egfrd/legacy/gui/renderParticles.py
@@ -0,0 +1,167 @@
+import sys
+import numpy
+
+import vtk
+
+import random
+
+import datafile
+
+
+zoom = 1e6
+
+class Particles:
+ def __init__(self):
+ self.pos = numpy.array([[]])
+ self.pos.shape = (0, 3)
+ self.radii = numpy.array([])
+
+
+colors = [(1, .2, .2), (.2,.2,1), (.8, .8, .3)]
+
+
+def addParticles(ren, positions, radii, n):
+
+ for pos in positions:
+
+ addParticle(ren, pos, radii[n], colors[n])
+
+
+
+def addParticle(ren, pos, radius, color):
+ vpos = pos * zoom
+ sphere = vtk.vtkSphereSource()
+ sphere.SetCenter(vpos) #vpos[0],vpos[1],vpos[2] ) )
+ sphere.SetRadius(radius * zoom)
+ sphereMapper = vtk.vtkPolyDataMapper()
+ sphereMapper.SetInputConnection(sphere.GetOutputPort())
+
+ sphereActor = vtk.vtkActor()
+ sphereActor.SetMapper(sphereMapper)
+ sphereActor.GetProperty().SetColor(color)
+
+ ren.AddActor(sphereActor)
+
+
+def writeFrame(particles, renWin, header):
+
+ ren = vtk.vtkRenderer()
+ ren.SetBackground(1, 1, 1)
+
+ size = header['worldSize'] * zoom
+
+ cube = vtk.vtkCubeSource()
+ cube.SetBounds(0,size,0,size,0,size)
+ cubeMapper = vtk.vtkPolyDataMapper()
+ cubeMapper.SetInputConnection(cube.GetOutputPort())
+ cubeActor = vtk.vtkActor()
+ cubeActor.SetMapper(cubeMapper)
+
+ cubeActor.GetProperty().SetRepresentationToWireframe()
+# cubeActor.GetProperty().EdgeVisibilityOn()
+# cubeActor.GetProperty().SetEdgeColor(1.,1.,0.)
+ cubeActor.GetProperty().SetOpacity(0.1)
+ ren.AddActor(cubeActor)
+
+
+ renWin.AddRenderer(ren)
+ renWin.SetSize(400, 400)
+
+ #iren = vtk.vtkRenderWindowInteractor()
+ #iren.SetRenderWindow(renWin)
+ #style = vtk.vtkInteractorStyleTrackballCamera()
+ #iren.SetInteractorStyle(style)
+ #iren.Initialize()
+
+ for n, id in enumerate(particlePools.keys()):
+ particles = particlePools[id]
+ addParticles(ren, particles.pos, particles.radii, n)
+ print n
+
+ text = vtk.vtkTextActor()
+ text.SetInput('t = %10.9f' % float(header['t']))
+ text.GetTextProperty().SetColor(0,0,0)
+ text.SetDisplayPosition(300, 385)
+ ren.AddActor2D(text)
+
+
+ ren.ResetCamera(0,size,0,size,0,size)
+ camera = ren.GetActiveCamera()
+ camera.Zoom(1.4)
+ pos = camera.GetPosition()
+ camera.SetPosition(pos[0]*1.6, pos[1]*1.4, pos[2])
+ #camera.Dolly(1.5)
+ #camera.SetDistance(.1)
+
+
+ renWin.Render()
+
+ w2if = vtk.vtkWindowToImageFilter()
+ w2if.SetInput(renWin)
+
+ outfilename = header['name'] + '_' + str(header['count']).zfill(4) + '.png'
+
+ wr = vtk.vtkPNGWriter()
+ wr.SetInputConnection(w2if.GetOutputPort())
+ wr.SetFileName(outfilename)
+ wr.Write()
+
+ renWin.RemoveRenderer(ren)
+
+
+
+
+def loadParticles(filename):
+
+ file = open(filename)
+
+ particlePools = {}
+
+ for line in file.readlines():
+ #print line
+ if line[0] == '#':
+ continue
+
+ id, x, y, z, r = line.split()
+
+ if not id in particlePools:
+ particlePools[id] = Particles()
+
+ pool = particlePools[id]
+
+ pool.pos = numpy.append(pool.pos,
+ [[float(x), float(y), float(z)]],
+ axis=0)
+
+ pool.radii = numpy.append(pool.radii, float(r))
+
+
+ file.close()
+
+ return particlePools
+
+
+
+if __name__ == '__main__':
+
+ import glob
+
+ inpattern = sys.argv[1]
+
+ infiles = glob.glob(inpattern)
+ print infiles
+
+ renWin = vtk.vtkRenderWindow()
+ renWin.MappedOff()
+ renWin.OffScreenRenderingOn()
+
+ for infile in infiles:
+
+ header = datafile.loadHeader(infile)
+ print header
+
+ particlePools = loadParticles(infile)
+
+ writeFrame(particlePools, renWin, header)
+
+
diff --git a/ecell4/egfrd/legacy/gui/vtk_particles.py b/ecell4/egfrd/legacy/gui/vtk_particles.py
new file mode 100644
index 0000000..f8fbb03
--- /dev/null
+++ b/ecell4/egfrd/legacy/gui/vtk_particles.py
@@ -0,0 +1,148 @@
+#!/usr/bin/python
+
+
+import sys
+import os
+import subprocess
+
+import vtk
+import time
+
+import numpy
+import scipy.io
+
+
+zoom = 1e6
+size = 1e-6 * zoom
+#size = 2.1544e-7 * zoom
+
+#radii = [5e-8, 3.2e-9, 4.02e-9]
+radii = [3e-9, ]
+
+
+colors = [(1, .2, .2), (.2,.2,1), (.8, .8, .3)]
+
+
+def addParticles(ren, positions, n):
+
+ for pos in positions:
+
+ addParticle(ren, pos, radii[n], colors[n])
+
+
+
+def addParticle(ren, pos, radius, color):
+ vpos = pos * zoom
+ sphere = vtk.vtkSphereSource()
+ sphere.SetCenter(vpos[0],vpos[1],vpos[2])
+ sphere.SetRadius(radius * zoom)
+ sphereMapper = vtk.vtkPolyDataMapper()
+ sphereMapper.SetInputConnection(sphere.GetOutputPort())
+
+ sphereActor = vtk.vtkActor()
+ sphereActor.SetMapper(sphereMapper)
+ sphereActor.GetProperty().SetColor(color)
+
+ ren.AddActor(sphereActor)
+
+
+def writeFrame(infiles, outfile, renWin):
+
+ ren = vtk.vtkRenderer()
+ ren.SetBackground(1, 1, 1)
+
+ cube = vtk.vtkCubeSource()
+ cube.SetBounds(0,size,0,size,0,size)
+ cubeMapper = vtk.vtkPolyDataMapper()
+ cubeMapper.SetInputConnection(cube.GetOutputPort())
+ cubeActor = vtk.vtkActor()
+ cubeActor.SetMapper(cubeMapper)
+
+ cubeActor.GetProperty().SetRepresentationToWireframe()
+# cubeActor.GetProperty().EdgeVisibilityOn()
+# cubeActor.GetProperty().SetEdgeColor(1.,1.,0.)
+ cubeActor.GetProperty().SetOpacity(0.1)
+ ren.AddActor(cubeActor)
+
+
+ renWin.AddRenderer(ren)
+ renWin.SetSize(400, 400)
+ #iren = vtk.vtkRenderWindowInteractor()
+ #iren.SetRenderWindow(renWin)
+
+ #style = vtk.vtkInteractorStyleTrackballCamera()
+ #iren.SetInteractorStyle(style)
+
+ #iren.Initialize()
+
+ i = 0
+ for filename in infiles:
+ file = open(filename)
+ print file
+ try:
+ data = scipy.io.read_array(file)
+ except:
+ i += 1
+ continue
+
+ if data.shape == (3, ):
+ data = numpy.reshape(data, (1,3))
+
+ addParticles(ren, data, 0) #i )
+ i += 1
+
+ ren.ResetCamera(0,size,0,size,0,size)
+ camera = ren.GetActiveCamera()
+ camera.Zoom(1.4)
+ pos = camera.GetPosition()
+ camera.SetPosition(pos[0]*1.6, pos[1]*1.4, pos[2])
+ #camera.Dolly(1.5)
+ #camera.SetDistance(.1)
+
+ renWin.Render()
+
+ w2if = vtk.vtkWindowToImageFilter()
+ w2if.SetInput(renWin)
+
+ wr = vtk.vtkPNGWriter()
+ wr.SetInputConnection(w2if.GetOutputPort())
+ wr.SetFileName(outfile)
+ wr.Write()
+
+ renWin.RemoveRenderer(ren)
+
+
+
+
+def main():
+
+ print os.getcwd()
+
+ tmpdir='tmpimg'
+ outfile='out.mpeg'
+
+ if not os.access(tmpdir, os.W_OK):
+ os.mkdir(tmpdir)
+
+
+ renWin = vtk.vtkRenderWindow()
+ renWin.MappedOff()
+ renWin.OffScreenRenderingOn()
+
+ i = 0
+ for filename in sys.argv[1:]:
+
+ outfile = os.path.join(tmpdir, '%04d.png' % i)
+ print outfile
+ writeFrame((filename, ), outfile, renWin)
+ i += 1
+
+
+ subprocess.call(['ffmpeg', '-y', '-i', './%s/%%04d.png' % tmpdir, '-r', '24',
+ outfile])
+
+ #os.rmdir(tmpdir)
+
+if __name__ == '__main__':
+ main()
+
diff --git a/ecell4/egfrd/legacy/m4/ac_prog_pdflatex.m4 b/ecell4/egfrd/legacy/m4/ac_prog_pdflatex.m4
new file mode 100644
index 0000000..70c0364
--- /dev/null
+++ b/ecell4/egfrd/legacy/m4/ac_prog_pdflatex.m4
@@ -0,0 +1,22 @@
+dnl @synopsis AC_PROG_PDFLATEX
+dnl
+dnl This macro test if pdflatex is installed. If pdflatex is installed,
+dnl it set $pdflatex to the right value
+dnl
+dnl @category LaTeX
+dnl @author Mathieu Boretti <boretti at bss-network.com>
+dnl @version 2005-01-21
+dnl @license GPLWithACException
+dnl
+dnl http://ac-archive.sourceforge.net/latex/ac_prog_pdflatex.html
+
+AC_DEFUN([AC_PROG_PDFLATEX],[
+AC_CHECK_PROGS(pdflatex,[pdflatex],no)
+export pdflatex;
+dnl if test $pdflatex = "no" ;
+dnl then
+dnl AC_MSG_ERROR([Unable to find a PDFLaTeX application]);
+dnl fi
+AM_CONDITIONAL([HAVE_PDFLATEX], [test "$pdflatex" != "no"])
+AC_SUBST(pdflatex)
+])
diff --git a/ecell4/egfrd/legacy/m4/ax_boost_base.m4 b/ecell4/egfrd/legacy/m4/ax_boost_base.m4
new file mode 100644
index 0000000..cec514d
--- /dev/null
+++ b/ecell4/egfrd/legacy/m4/ax_boost_base.m4
@@ -0,0 +1,248 @@
+# ===========================================================================
+# http://www.gnu.org/software/autoconf-archive/ax_boost_base.html
+# ===========================================================================
+#
+# SYNOPSIS
+#
+# AX_BOOST_BASE([MINIMUM-VERSION], [ACTION-IF-FOUND], [ACTION-IF-NOT-FOUND])
+#
+# DESCRIPTION
+#
+# Test for the Boost C++ libraries of a particular version (or newer)
+#
+# If no path to the installed boost library is given the macro searchs
+# under /usr, /usr/local, /opt and /opt/local and evaluates the
+# $BOOST_ROOT environment variable. Further documentation is available at
+# <http://randspringer.de/boost/index.html>.
+#
+# This macro calls:
+#
+# AC_SUBST(BOOST_CPPFLAGS) / AC_SUBST(BOOST_LDFLAGS)
+#
+# And sets:
+#
+# HAVE_BOOST
+#
+# LICENSE
+#
+# Copyright (c) 2008 Thomas Porschberg <thomas at randspringer.de>
+# Copyright (c) 2009 Peter Adolphs
+# Copyright (c) 2012 Moriyoshi Koizumi <mozo at mozo.jp>
+#
+# Copying and distribution of this file, with or without modification, are
+# permitted in any medium without royalty provided the copyright notice
+# and this notice are preserved. This file is offered as-is, without any
+# warranty.
+
+#serial 13
+
+AC_DEFUN([AX_BOOST_BASE],
+[
+AC_ARG_WITH([boost],
+ [AS_HELP_STRING([--with-boost@<:@=ARG@:>@],
+ [use Boost library from a standard location (ARG=yes),
+ from the specified location (ARG=<path>),
+ or disable it (ARG=no)
+ @<:@ARG=yes@:>@ ])],
+ [
+ if test "$withval" = "no"; then
+ want_boost="no"
+ elif test "$withval" = "yes"; then
+ want_boost="yes"
+ ac_boost_path=""
+ else
+ want_boost="yes"
+ ac_boost_path="$withval"
+ fi
+ ],
+ [want_boost="yes"])
+
+
+AC_ARG_WITH([boost-libdir],
+ AS_HELP_STRING([--with-boost-libdir=LIB_DIR],
+ [Force given directory for boost libraries. Note that this will overwrite library path detection, so use this parameter only if default library detection fails and you know exactly where your boost libraries are located.]),
+ [
+ if test -d $withval
+ then
+ ac_boost_lib_path="$withval"
+ else
+ AC_MSG_ERROR(--with-boost-libdir expected directory name)
+ fi
+ ],
+ [ac_boost_lib_path=""]
+)
+
+if test "x$want_boost" = "xyes"; then
+ boost_lib_version_req=ifelse([$1], ,1.20.0,$1)
+ boost_lib_version_req_shorten=`expr $boost_lib_version_req : '\([[0-9]]*\.[[0-9]]*\)'`
+ boost_lib_version_req_major=`expr $boost_lib_version_req : '\([[0-9]]*\)'`
+ boost_lib_version_req_minor=`expr $boost_lib_version_req : '[[0-9]]*\.\([[0-9]]*\)'`
+ boost_lib_version_req_sub_minor=`expr $boost_lib_version_req : '[[0-9]]*\.[[0-9]]*\.\([[0-9]]*\)'`
+ if test "x$boost_lib_version_req_sub_minor" = "x" ; then
+ boost_lib_version_req_sub_minor="0"
+ fi
+ WANT_BOOST_VERSION=`expr $boost_lib_version_req_major \* 100000 \+ $boost_lib_version_req_minor \* 100 \+ $boost_lib_version_req_sub_minor`
+ AC_MSG_CHECKING(for boostlib >= $boost_lib_version_req)
+ succeeded=no
+
+ libsubdirs="lib"
+ if test "$(uname -m)" = "x86_64"; then
+ libsubdirs="lib64 lib"
+ fi
+
+ dnl first we check the system location for boost libraries
+ dnl this location ist chosen if boost libraries are installed with the --layout=system option
+ dnl or if you install boost with RPM
+ if test -n "$ac_boost_path"; then
+ for libsubdir in $libsubdirs; do
+ if test -d "$ac_boost_path/$libsubdir" -a -d "$ac_boost_path/include/boost"; then
+ BOOST_LDFLAGS="-L$ac_boost_path/$libsubdir"
+ BOOST_CPPFLAGS="-I$ac_boost_path/include"
+ break
+ fi
+ done
+ elif test "$cross_compiling" != yes; then
+ for ac_boost_path_tmp in /usr /usr/local /opt /opt/local ; do
+ for libsubdir in $libsubdirs; do
+ if test -d "$ac_boost_path_tmp/$libsubdir" -a -d "$ac_boost_path_tmp/include/boost" -a -r "$ac_boost_path_tmp/include/boost"; then
+ BOOST_LDFLAGS="-L$ac_boost_path_tmp/$libsubdir"
+ BOOST_CPPFLAGS="-I$ac_boost_path_tmp/include"
+ break;
+ fi
+ done
+ if test -n "$BOOST_LDFLAGS"; then break; fi
+ done
+ fi
+
+ dnl overwrite ld flags if we have required special directory with
+ dnl --with-boost-libdir parameter
+ if test "$ac_boost_lib_path" != ""; then
+ BOOST_LDFLAGS="-L$ac_boost_lib_path"
+ fi
+
+ CPPFLAGS_SAVED="$CPPFLAGS"
+ CPPFLAGS="$CPPFLAGS $BOOST_CPPFLAGS"
+ export CPPFLAGS
+
+ LDFLAGS_SAVED="$LDFLAGS"
+ LDFLAGS="$LDFLAGS $BOOST_LDFLAGS"
+ export LDFLAGS
+
+ AC_REQUIRE([AC_PROG_CXX])
+ AC_LANG_PUSH(C++)
+ AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
+ @%:@include <boost/version.hpp>
+ ]], [[
+ #if BOOST_VERSION >= $WANT_BOOST_VERSION
+ // Everything is okay
+ #else
+ # error Boost version is too old
+ #endif
+ ]])],[
+ AC_MSG_RESULT(yes)
+ succeeded=yes
+ found_system=yes
+ ],[
+ ])
+ AC_LANG_POP([C++])
+
+
+
+ dnl if we found no boost with system layout we search for boost libraries
+ dnl built and installed without the --layout=system option or for a staged(not installed) version
+ if test "x$succeeded" != "xyes"; then
+ _version=0
+ if test "$ac_boost_path" != ""; then
+ if test -d "$ac_boost_path" && test -r "$ac_boost_path"; then
+ for i in `ls -d $ac_boost_path/include/boost-* 2>/dev/null`; do
+ _version_tmp=`echo $i | sed "s#$ac_boost_path##" | sed 's/\/include\/boost-//' | sed 's/_/./'`
+ V_CHECK=`expr $_version_tmp \> $_version`
+ if test "$V_CHECK" = "1" ; then
+ _version=$_version_tmp
+ fi
+ VERSION_UNDERSCORE=`echo $_version | sed 's/\./_/'`
+ BOOST_CPPFLAGS="-I$ac_boost_path/include/boost-$VERSION_UNDERSCORE"
+ done
+ fi
+ else
+ if test "$cross_compiling" != yes; then
+ for ac_boost_path in /usr /usr/local /opt /opt/local ; do
+ if test -d "$ac_boost_path" && test -r "$ac_boost_path"; then
+ for i in `ls -d $ac_boost_path/include/boost-* 2>/dev/null`; do
+ _version_tmp=`echo $i | sed "s#$ac_boost_path##" | sed 's/\/include\/boost-//' | sed 's/_/./'`
+ V_CHECK=`expr $_version_tmp \> $_version`
+ if test "$V_CHECK" = "1" ; then
+ _version=$_version_tmp
+ best_path=$ac_boost_path
+ fi
+ done
+ fi
+ done
+
+ VERSION_UNDERSCORE=`echo $_version | sed 's/\./_/'`
+ BOOST_CPPFLAGS="-I$best_path/include/boost-$VERSION_UNDERSCORE"
+ if test "$ac_boost_lib_path" = ""
+ then
+ BOOST_LDFLAGS="-L$best_path/$libsubdir"
+ fi
+ fi
+
+ if test "x$BOOST_ROOT" != "x"; then
+ if test -d "$BOOST_ROOT" && test -r "$BOOST_ROOT" && test -d "$BOOST_ROOT/stage/$libsubdir" && test -r "$BOOST_ROOT/stage/$libsubdir"; then
+ version_dir=`expr //$BOOST_ROOT : '.*/\(.*\)'`
+ stage_version=`echo $version_dir | sed 's/boost_//' | sed 's/_/./g'`
+ stage_version_shorten=`expr $stage_version : '\([[0-9]]*\.[[0-9]]*\)'`
+ V_CHECK=`expr $stage_version_shorten \>\= $_version`
+ if test "$V_CHECK" = "1" -a "$ac_boost_lib_path" = "" ; then
+ AC_MSG_NOTICE(We will use a staged boost library from $BOOST_ROOT)
+ BOOST_CPPFLAGS="-I$BOOST_ROOT"
+ BOOST_LDFLAGS="-L$BOOST_ROOT/stage/$libsubdir"
+ fi
+ fi
+ fi
+ fi
+
+ CPPFLAGS="$CPPFLAGS $BOOST_CPPFLAGS"
+ export CPPFLAGS
+ LDFLAGS="$LDFLAGS $BOOST_LDFLAGS"
+ export LDFLAGS
+
+ AC_LANG_PUSH(C++)
+ AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
+ @%:@include <boost/version.hpp>
+ ]], [[
+ #if BOOST_VERSION >= $WANT_BOOST_VERSION
+ // Everything is okay
+ #else
+ # error Boost version is too old
+ #endif
+ ]])],[
+ AC_MSG_RESULT(yes)
+ succeeded=yes
+ found_system=yes
+ ],[
+ ])
+ AC_LANG_POP([C++])
+ fi
+
+ if test "$succeeded" != "yes" ; then
+ if test "$_version" = "0" ; then
+ AC_MSG_NOTICE([[We could not detect the boost libraries (version $boost_lib_version_req_shorten or higher). If you have a staged boost library (still not installed) please specify \$BOOST_ROOT in your environment and do not give a PATH to --with-boost option. If you are sure you have boost installed, then check your version number looking in <boost/version.hpp>. See http://randspringer.de/boost for more documentation.]])
+ else
+ AC_MSG_NOTICE([Your boost libraries seems to old (version $_version).])
+ fi
+ # execute ACTION-IF-NOT-FOUND (if present):
+ ifelse([$3], , :, [$3])
+ else
+ AC_SUBST(BOOST_CPPFLAGS)
+ AC_SUBST(BOOST_LDFLAGS)
+ AC_DEFINE(HAVE_BOOST,,[define if the Boost library is available])
+ # execute ACTION-IF-FOUND (if present):
+ ifelse([$2], , :, [$2])
+ fi
+
+ CPPFLAGS="$CPPFLAGS_SAVED"
+ LDFLAGS="$LDFLAGS_SAVED"
+fi
+
+])
diff --git a/ecell4/egfrd/legacy/misc/from_camel_case.sed b/ecell4/egfrd/legacy/misc/from_camel_case.sed
new file mode 100644
index 0000000..0eb9df2
--- /dev/null
+++ b/ecell4/egfrd/legacy/misc/from_camel_case.sed
@@ -0,0 +1,114 @@
+# ls *.py | xargs sed -i -r -f misc/from_camel_case.sed
+# Don't run this in gui/, too many vtk function calls.
+
+s/(\<[^A-Z][a-z_]+)([A-Z][a-z]+)/\1_\l\2/g
+s/(\<[^A-Z][a-z_]+)([A-Z][a-z]+)/\1_\l\2/g
+s/(\<[^A-Z][a-z_]+)([A-Z][a-z]+)/\1_\l\2/g
+s/(\<[^A-Z][a-z_]+)([A-Z][a-z]+)/\1_\l\2/g
+s/(\<[^A-Z][a-z_]+)([A-Z][a-z]+)/\1_\l\2/g
+s/(\<[^A-Z][a-z_]+)([A-Z][a-z]+)/\1_\l\2/g
+s/(\<[^A-Z][a-z_]+)([A-Z][a-z]+)/\1_\l\2/g
+
+
+# Extra.
+
+s/CoM/com/g
+s/coM/com/g
+s/vectorS/vector_s/g
+s/vectorX/vector_x/g
+s/vectorY/vector_y/g
+s/ZAxis/_z_axis/g
+s/unitX/unit_x/g
+s/unitY/unit_y/g
+s/unitZ/unit_z/g
+s/domainIDGenerator/domain_id_generator/g
+s/shellIDGenerator/shell_id_generator/g
+s/drawBDdisplacement/draw_bd_displacement/g
+s/calculateBDDt/calculate_bd_dt/g
+s/jTable/j_table/g
+s/yTable/y_table/g
+s/zTable/z_table/g
+s/new_inter_particleS/new_inter_particle_s/g
+s/newIV/new_iv/g
+s/eventID/event_id/g
+
+#s/particleA/particle_a/g
+#s/particleB/particle_b/g
+#s/shell_id0/shell_id_0/g
+#s/shell_id1/shell_id_1/g
+#s/test_alphan/test_alpha_n/g
+
+#s/tR/t_R/g
+#s/aR/a_R/g
+
+#s/kD/k_D/g
+#s/getD/get_D/g
+#s/drawR/draw_r/g
+
+
+# Revert
+
+# Python Logger.
+s/get_logger/getLogger/g
+s/set_formatter/setFormatter/g
+s/add_handler/addHandler/g
+s/set_level/setLevel/g
+s/max_bytes/maxBytes/g
+
+# Python UnitTest.
+s/set_up/setUp/g
+s/setUp_base/setUpBase/g
+s/tear_down/tearDown/g
+s/fail_if/failIf/g
+s/test__/test_/g
+s/assert_equal/assertEqual/g
+s/assert_not_equal/assertNotEqual/g
+s/assert_almost_equal/assertAlmostEqual/g
+s/assert_not_almost_equal/assertNotAlmostEqual/g
+s/assert_true/assertTrue/g
+s/assert_raises/assertRaises/g
+
+# Samples variables.
+s/k_f__rp/k_f_Rp/g
+s/k_b__rp/k_b_Rp/g
+s/fraction__sp/fraction_Sp/g
+
+# Ecell.
+s/get_data/getData/g
+s/load_model/loadModel/g
+s/create_logger_stub/createLoggerStub/g
+s/create_entity_stub/createEntityStub/g
+s/get_stdout/getStdout/g
+s/register_ecell_session/registerEcellSession/g
+
+# EventScheduler.
+s/add_event/addEvent/g
+s/get_top_event/getTopEvent/g
+s/get_time/getTime/g
+s/get_arg/getArg/g
+s/get_top_time/getTopTime/g
+s/get_topID/getTopID/g
+s/get_size/getSize/g
+s/get_event_by_index/getEventByIndex/g
+s/update_event_time/updateEventTime/g
+s/remove_event/removeEvent/g
+
+# World.
+s/calculate_pair__com/calculate_pair_CoM/g
+
+# Green's functions.
+s/draw_time/drawTime/g
+s/draw_event_type/drawEventType/g
+s/draw_theta/drawTheta/g
+s/get_sigma/getSigma/g
+
+# Other.
+s/array__simple/array_simple/g
+s/array__cyclic/array_cyclic/g
+s/bessel__ynu/bessel_Ynu/g
+
+# Extra after revert
+s/test_drawTime/test_draw_time/g
+s/test_drawEventType/test_draw_event_type/g
+s/test_drawTheta/test_draw_theta/g
+#s/test_drawR/test_draw_r/g
diff --git a/ecell4/egfrd/legacy/misc/strip-spaces.hs b/ecell4/egfrd/legacy/misc/strip-spaces.hs
new file mode 100644
index 0000000..c04d2dc
--- /dev/null
+++ b/ecell4/egfrd/legacy/misc/strip-spaces.hs
@@ -0,0 +1,247 @@
+-- stripspaces.hs
+
+-- Thomas Miedema
+-- March 2010
+
+-- Input: filenames
+-- Action: Strip all spaces between parenthesis and brackets from files,
+-- without messing up formatting.
+
+module Main where
+
+import Text.ParserCombinators.Parsec
+import Text.ParserCombinators.Parsec.Token
+import Monad
+import System( getArgs, system )
+import Directory( doesFileExist )
+import System.IO
+
+
+-------------------- MAIN ------------------------
+
+main = do
+ files <- getArgs
+ mapM_ stripSpacesFromFile files
+
+-- Read from stdin, write to stdout.
+--main = interact stripSpacesFromString
+
+
+-------------------- STRIP SPACES ------------------------
+
+-- Read file, strip spaces between parenthesis and brackets, overwrite file.
+stripSpacesFromFile :: String -> IO()
+stripSpacesFromFile file = do
+ exists <- doesFileExist file
+ when exists $ do input <- readFile file
+ let output = stripSpacesFromString input
+ forceList output `seq` writeFile file output
+
+-- Strip spaces between parenthesis and brackets from string.
+stripSpacesFromString :: String -> String
+stripSpacesFromString input =
+ case parse (pythonCode anyCharAsString 0) "" input of
+ --Todo: Left err -> err
+ Right output -> output
+
+-- Match Python code.
+-- The first character is either the beginning of a parens term, a brackets
+-- term, or just any character (the starting charParser is anyCharAsString).
+-- The integer `level` counts the level of nestings.
+pythonCode :: Parser [Char] -> Int -> Parser [Char]
+pythonCode charParser level = do
+ termOrChar <- try (parens2 level) <|> try (brackets2 level) <|> charParser
+ rest <- pythonCode charParser level
+ return $ termOrChar ++ rest
+ <|> return ""
+
+-- Match parentheses and content in between.
+parens2 = term ('(',')')
+
+-- Match brackets and content in between.
+brackets2 = term ('[',']')
+
+-- Match cOpen, content, cClose.
+-- Remove `level` spaces after a newline if a newline is found.
+term :: (Char, Char) -> Int -> Parser [Char]
+term (cOpen, cClose) level = do
+ (open, newLevel) <- opener cOpen level
+ let newCharParser = newlineOrAnyCharAsStringExcept (closer cClose) newLevel
+ content <- pythonCode newCharParser newLevel
+ close <- closer cClose
+ return $ open:[] ++ content ++ close
+
+-- Match character cOpen, remove at most one space and count how many.
+opener :: Char -> Int -> Parser (Char, Int)
+opener cOpen level = do char cOpen
+ n_spaces <- option 0 (char ' ' >> return 1)
+ return (cOpen, level + n_spaces)
+
+-- Remove spaces and match character cClose.
+closer :: Char -> Parser [Char]
+closer cClose = do beforeClose <- closeOptions
+ char cClose
+ return $ beforeClose ++ cClose:[]
+
+-- Match some edge cases.
+-- Don't remove spaces before single closer after a newline.
+-- Keep one space between a comma and the character cClose [1, 2, 3, ].
+closeOptions = do char '\n'
+ spaces <- many $ char ' '
+ return $ '\n':spaces
+ <|> do char ','
+ skipMany $ char ' '
+ return ", "
+ <|> do skipMany $ char ' '
+ return ""
+
+-- Match newline or any char as string except exclude.
+-- Remove `level` spaces after newline.
+newlineOrAnyCharAsStringExcept :: Parser [Char] -> Int -> Parser [Char]
+newlineOrAnyCharAsStringExcept exclude level = do notFollowedBy' exclude
+ char '\n'
+ count level $ char ' '
+ return "\n"
+ <|> anyCharAsStringExcept exclude
+
+-- Match any char as string except exclude.
+anyCharAsStringExcept :: Parser [Char] -> Parser [Char]
+anyCharAsStringExcept exclude = do notFollowedBy' exclude
+ anyCharAsString
+
+-- Match any char, return as string.
+anyCharAsString :: Parser [Char]
+anyCharAsString = do c <- anyChar
+ return $ c:[]
+
+
+-------------------- HELPERS ------------------------
+
+-- Strict evaluation of list.
+-- Could use System.IO.Strict instead, or Data.ByteString.
+forceList [] = []
+forceList (x:xs) = forceList xs `seq` (x:xs)
+
+
+-- KEEP THIS.
+-- http://www.mail-archive.com/haskell-cafe@haskell.org/msg10552.html
+-- The problem is that notFollowedBy has type
+--
+-- notFollowedBy :: Show tok => GenParser tok st tok -> GenParser tok st ()
+--
+-- ie, the result type of the parser you pass to notFollowedBy has to be
+-- the same as the token type, in this case Char.
+--
+-- A solution to this found here:
+-- http://www.haskell.org/pipermail/haskell/2004-February/013632.html
+notFollowedBy' :: Show a => GenParser tok st a -> GenParser tok st ()
+notFollowedBy' p = try $ join $ do a <- try p
+ return (unexpected (show a))
+ <|>
+ return (return ())
+
+-- Todo: parens and brackets are also defined here, but a bit different:
+-- http://hackage.haskell.org/packages/archive/parsec/3.0.0/doc/html/Text-ParserCombinators-Parsec-Token.html
+
+
+-------------------- TESTS ------------------------
+
+test = mapM_ test' [-- Parenthesis.
+ ("foo( bar )baz", "foo(bar)baz"),
+
+ -- Brackets.
+ ("foo[ bar ]baz", "foo[bar]baz"),
+
+ -- Unbalanced spaces.
+ ("foo[ bar]baz", "foo[bar]baz"),
+ ("foo[bar ]baz", "foo[bar]baz"),
+
+ -- Only one, do nothing.
+ ("foo[ bar", ""),
+ ("foo ]bar", ""),
+
+ -- Not matching.
+ ("foo[ bar ] ]baz", "foo[bar] ]baz"),
+ ("foo[ [ bar ]baz", "foo[ [bar]baz"),
+
+ -- Empty lists.
+ ("foo[ ]", "foo[]"),
+ ("foo[ ]", "foo[]"),
+
+ -- Nested.
+ ("foo[ [ bar ] ]baz", "foo[[bar]]baz"),
+
+ -- Nested and different.
+ ("foo( [ bar ] )baz", "foo([bar])baz"),
+
+ -- Mix. It happens to ignore the first.
+ ("foo( [ bar ) ]baz", "foo( [bar )]baz"),
+ ("foo[ ( bar ] )baz", "foo[ (bar ])baz"),
+
+ -- Final character is a comma of list.
+ ("foo[ 1,2,3, ]", "foo[1,2,3, ]"),
+ ("foo[,]", "foo[, ]"),
+
+ -- Remove space after newline within term.
+ ("foo[ bar\n baz ]", "foo[bar\n baz]"),
+
+ -- Remove two spaces after newline within nested term.
+ ("foo[ [ bar\n baz ] ]", "foo[[bar\n baz]]"),
+
+ -- Keep space after newline outside of term.
+ ("foo\n bar", ""),
+ ("foo[ bar\n baz", ""),
+
+ -- From epdp/utils.py.
+ -- Strip at most 1 space after opener to preserve layout.
+ ("M = numpy.array( [ [ 0.0, - a[2], a[1] ],\n\
+ \ [ a[2], 0.0, - a[0] ],\n\
+ \ [ - a[1], a[0], 0.0 ] ] )",
+ "M = numpy.array([[ 0.0, - a[2], a[1]],\n\
+ \ [ a[2], 0.0, - a[0]],\n\
+ \ [- a[1], a[0], 0.0]])"),
+
+ -- Remove three spaces after newline within 3x nested term.
+ ("M = numpy.array( [ [ cosalpha + cosalphac * r[0] * r[0],\n\
+ \ cosalphac * r[0] * r[1] - r[2] * sinalpha,\n\
+ \ cosalphac * r[0] * r[2] + r[1] * sinalpha ],\n\
+ \ [ cosalphac * r[0] * r[1] + r[2] * sinalpha,\n\
+ \ cosalpha + cosalphac * r[1] * r[1],\n\
+ \ cosalphac * r[1] * r[2] - r[0] * sinalpha ],\n\
+ \ [ cosalphac * r[0] * r[2] - r[1] * sinalpha,\n\
+ \ cosalphac * r[1] * r[2] + r[0] * sinalpha,\n\
+ \ cosalpha + cosalphac * r[2] * r[2] ] ] )",
+ "M = numpy.array([[cosalpha + cosalphac * r[0] * r[0],\n\
+ \ cosalphac * r[0] * r[1] - r[2] * sinalpha,\n\
+ \ cosalphac * r[0] * r[2] + r[1] * sinalpha],\n\
+ \ [cosalphac * r[0] * r[1] + r[2] * sinalpha,\n\
+ \ cosalpha + cosalphac * r[1] * r[1],\n\
+ \ cosalphac * r[1] * r[2] - r[0] * sinalpha],\n\
+ \ [cosalphac * r[0] * r[2] - r[1] * sinalpha,\n\
+ \ cosalphac * r[1] * r[2] + r[0] * sinalpha,\n\
+ \ cosalpha + cosalphac * r[2] * r[2]]])"),
+
+ -- Edge case from epdp/myrandom.py.
+ -- Don't remove spaces before single closer after a newline.
+ ("__all__ = (\n\
+ \ 'shuffle',\n\
+ \ 'uniform',\n\
+ \ 'normal',\n\
+ \ 'seed',\n\
+ \ 'get_raw'\n\
+ \ )", "")]
+
+ where
+ test' :: (String, String) -> IO()
+ test' (a, b) = let a' = stripSpacesFromString a in
+ if (a' == a) || (a' == b)
+ then print True
+ else do putStrLn "\nInput:"
+ putStrLn a
+ putStrLn "\nExpected output:"
+ putStrLn b
+ putStrLn "\nOutput:"
+ putStrLn a'
+ putStrLn "\n"
+
+
diff --git a/ecell4/egfrd/legacy/misc/unroller.py b/ecell4/egfrd/legacy/misc/unroller.py
new file mode 100644
index 0000000..df1b2b3
--- /dev/null
+++ b/ecell4/egfrd/legacy/misc/unroller.py
@@ -0,0 +1,29 @@
+import re
+import sys
+
+sys.argv.pop(0)
+
+def cb(g):
+ ind = g.group(1)
+ exc = g.group(2)
+ cond = g.group(3)
+ vars = []
+ for m in re.finditer(r'(?:^|[^a-zA-Z0-9_])((?:[a-zA-Z_][a-zA-Z0-9_]*|->)+)', cond):
+ var = m.group(1)
+ if var not in vars:
+ vars.append(var)
+ vars_fmt = []
+ for var in vars:
+ vars_fmt.append('%s=%%.16g' % var)
+ vars = ' % '.join(vars)
+ vars_fmt = ', '.join(vars_fmt)
+ return '''%(ind)sif (!(%(cond)s))
+%(ind)s{
+%(ind)s throw %(exc)s((boost::format("%(cond)s: %(vars_fmt)s") %% %(vars)s).str());
+%(ind)s}
+''' % locals()
+
+for f in sys.argv:
+ c = re.sub(r'''([\t]*)THROW_UNLESS\(\s*([^, ]*)\s*,\s*([^,)]*)\s*\);''', cb,
+ file(f).read())
+ file(f, 'w').write(c)
diff --git a/ecell4/egfrd/legacy/peer/compat.h b/ecell4/egfrd/legacy/peer/compat.h
new file mode 100644
index 0000000..96e6df1
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/compat.h
@@ -0,0 +1,38 @@
+#ifndef PEER_COMPAT_H
+#define PEER_COMPAT_H
+
+#if PY_VERSION_HEX < 0x02050000
+
+typedef inquiry lenfunc;
+typedef intargfunc ssizeargfunc;
+typedef intintargfunc ssizessizeargfunc;
+typedef intobjargproc ssizeobjargproc;
+typedef intintobjargproc ssizessizeobjargproc;
+typedef int Py_ssize_t;
+
+static Py_ssize_t PyNumber_AsSsize_t(PyObject *item, PyObject* err)
+{
+ Py_ssize_t retval = PyInt_AsLong(item);
+ if (retval == -1 || PyErr_Occurred()) {
+ if (err) {
+ PyErr_Format(err,"cannot convert '%.200s' to Py_ssize_t",
+ item->ob_type->tp_name);
+ }
+ }
+ return retval;
+}
+
+static Py_ssize_t _PyObject_LengthHint(PyObject *obj)
+{
+ return -1;
+}
+
+#endif /* PY_VERSION_HEX < 0x02050000 */
+
+#if PY_VERSION_HEX < 0x02060000
+#define compat_PyObject_LengthHint(a) _PyObject_LengthHint(a)
+#else
+#define compat_PyObject_LengthHint(a) _PyObject_LengthHint(a, -1)
+#endif
+
+#endif /* PEER_COMPAT_H */
diff --git a/ecell4/egfrd/legacy/peer/converters/generator/from_python.hpp b/ecell4/egfrd/legacy/peer/converters/generator/from_python.hpp
new file mode 100644
index 0000000..8acb411
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/generator/from_python.hpp
@@ -0,0 +1,33 @@
+#ifndef PEER_CONVERTERS_GENERATOR_TO_PYTHON_HPP
+#define PEER_CONVERTERS_GENERATOR_TO_PYTHON_HPP
+
+namespace peer { namespace converters {
+
+struct pyiterator_to_generator_converter
+{
+ typedef Twrapper_ native_type;
+ typedef Tgen_ generator_type;
+
+ static void* convertible(PyObject* pyo)
+ {
+ if (!PyObject_TypeCheck(pyo, &native_type::__class__))
+ {
+ return 0;
+ }
+ return pyo;
+ }
+
+ static void construct(PyObject* pyo,
+ boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ void* storage(reinterpret_cast<
+ boost::python::converter::rvalue_from_python_storage<Tgen_>* >(
+ data)->storage.bytes);
+ new (storage) Tgen_(reinterpret_cast<native_type*>(pyo)->impl_);
+ data->convertible = storage;
+ }
+};
+
+} // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_GENERATOR_TO_PYTHON_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/generator/to_python.hpp b/ecell4/egfrd/legacy/peer/converters/generator/to_python.hpp
new file mode 100644
index 0000000..3a54166
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/generator/to_python.hpp
@@ -0,0 +1,50 @@
+#ifndef PEER_CONVERTERS_GENERATOR_TO_PYTHON_HPP
+#define PEER_CONVERTERS_GENERATOR_TO_PYTHON_HPP
+
+#include "peer/wrappers/generator/generator_wrapper.hpp"
+
+namespace peer { namespace converters {
+
+template<typename Tgen_>
+struct generator_to_pyiterator_converter
+{
+ typedef Tgen_ native_type;
+ typedef peer::wrappers::generator_wrapper<native_type> wrapper_type;
+
+ static PyObject* convert(native_type const& impl)
+ {
+ return wrapper_type::create(impl);
+ }
+
+ static PyTypeObject* get_pytype()
+ {
+ return &wrapper_type::__class__;
+ }
+};
+
+template<typename Tgen_, typename Tholder_>
+struct ptr_generator_to_pyiterator_converter
+{
+ typedef Tgen_* native_type;
+ typedef ptr_generator<Tgen_, Tholder_> ptr_generator_type;
+ typedef peer::wrappers::generator_wrapper<ptr_generator_type> wrapper_type;
+
+ static PyObject* convert(native_type const& impl)
+ {
+ if (impl)
+ {
+ Tholder_ ptr(impl);
+ return wrapper_type::create(ptr_generator_type(ptr));
+ }
+ return boost::python::incref(Py_None);
+ }
+
+ static PyTypeObject* get_pytype()
+ {
+ return &wrapper_type::__class__;
+ }
+};
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_GENERATOR_TO_PYTHON_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/iterator.hpp b/ecell4/egfrd/legacy/peer/converters/iterator.hpp
new file mode 100644
index 0000000..75fd4a0
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/iterator.hpp
@@ -0,0 +1,16 @@
+#ifndef PEER_CONVERTERS_ITERATOR_HPP
+#define PEER_CONVERTERS_ITERATOR_HPP
+
+#include "peer/converters/iterator/to_python.hpp"
+
+namespace peer { namespace converters {
+
+template<typename Trange, typename Tholder, typename Trcg>
+inline void register_stl_iterator_range_converter()
+{
+ boost::python::to_python_converter<Trange, stl_iterator_range_converter<Trange, Tholder, Trcg> >();
+}
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_ITERATOR_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/iterator/to_python.hpp b/ecell4/egfrd/legacy/peer/converters/iterator/to_python.hpp
new file mode 100644
index 0000000..15c4830
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/iterator/to_python.hpp
@@ -0,0 +1,22 @@
+#ifndef PEER_CONVERTERS_ITERATOR_TO_PYTHON_HPP
+#define PEER_CONVERTERS_ITERATOR_TO_PYTHON_HPP
+
+#include <boost/python.hpp>
+#include "peer/wrappers/iterator/stl_iterator_wrapper.hpp"
+
+namespace peer { namespace converters {
+
+template<typename Trange_, typename Tholder_ = void*, typename Trcg_ = boost::python::return_by_value>
+struct stl_iterator_range_converter
+{
+ typedef Trange_ native_type;
+
+ static PyObject* convert(native_type const& v)
+ {
+ return reinterpret_cast<PyObject*>(peer::wrappers::stl_iterator_wrapper<typename boost::range_const_iterator<native_type>::type, Tholder_, Trcg_>::create(v));
+ }
+};
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_ITERATOR_TO_PYTHON_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/sequence.hpp b/ecell4/egfrd/legacy/peer/converters/sequence.hpp
new file mode 100644
index 0000000..d5352a0
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/sequence.hpp
@@ -0,0 +1,72 @@
+#ifndef PEER_CONVERTERS_SEQUENCE_HPP
+#define PEER_CONVERTERS_SEQUENCE_HPP
+
+#include "peer/wrappers/range/pyiterable_range.hpp"
+#include "peer/converters/sequence/from_python.hpp"
+#include "peer/converters/sequence/to_python.hpp"
+#include "peer/utils.hpp"
+
+namespace peer { namespace converters {
+
+template<typename Trange_>
+inline void register_range_to_tuple_converter()
+{
+ static bool registered = false;
+ if (!registered)
+ {
+ boost::python::to_python_converter<
+ Trange_, range_to_pytuple_converter<Trange_> >();
+ registered = true;
+ }
+}
+
+template<typename Trange_>
+inline void register_range_to_list_converter()
+{
+ static bool registered = false;
+ if (!registered)
+ {
+ boost::python::to_python_converter<
+ Trange_, range_to_pylist_converter<Trange_> >();
+ registered = true;
+ }
+}
+
+template<typename Trange_>
+inline void register_iterable_to_range_converter()
+{
+ static bool registered = false;
+ if (!registered)
+ {
+ peer::util::to_native_converter<Trange_, pyiterable_to_container_converter<Trange_> >();
+ registered = true;
+ }
+}
+
+template<typename Trange_, std::size_t N_>
+inline void register_iterable_to_ra_container_converter()
+{
+ static bool registered = false;
+ if (!registered)
+ {
+ peer::util::to_native_converter<Trange_, pyiterable_to_ra_container_converter<Trange_, N_> >();
+ registered = true;
+ }
+}
+
+template<typename Tvalue_>
+inline void register_pyiterable_range_converter()
+{
+ static bool registered = false;
+ if (!registered)
+ {
+ peer::util::to_native_converter<
+ peer::wrappers::pyiterable_range<Tvalue_>,
+ peer::converters::pyiterable_range_converter<Tvalue_> >();
+ registered = true;
+ }
+}
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_SEQUENCE_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/sequence/from_python.hpp b/ecell4/egfrd/legacy/peer/converters/sequence/from_python.hpp
new file mode 100644
index 0000000..ef12669
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/sequence/from_python.hpp
@@ -0,0 +1,140 @@
+#ifndef PEER_CONVERTERS_SEQUENCE_FROM_PYTHON_HPP
+#define PEER_CONVERTERS_SEQUENCE_FROM_PYTHON_HPP
+
+#include <boost/python.hpp>
+#include <boost/range/value_type.hpp>
+#include "peer/wrappers/range/pyiterable_range.hpp"
+
+namespace peer { namespace converters {
+
+template<typename Tcntnr_>
+struct pyiterable_to_container_converter
+{
+ typedef Tcntnr_ native_type;
+
+ static void* convertible(PyObject* pyo)
+ {
+ PyObject* const retval(PyObject_GetIter(pyo));
+ if (!retval)
+ {
+ PyErr_Clear();
+ return 0;
+ }
+ return retval;
+ }
+
+ static void construct(PyObject* pyo,
+ boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ void* storage(reinterpret_cast<
+ boost::python::converter::rvalue_from_python_storage<native_type>*>(data)->storage.bytes);
+ boost::python::handle<> iter(
+ reinterpret_cast<PyObject*>(data->convertible));
+
+ data->convertible = new (storage) native_type();
+ native_type& retval(*reinterpret_cast<native_type*>(data->convertible));
+ for (;;)
+ {
+ boost::python::handle<> i(
+ boost::python::allow_null(PyIter_Next(iter.get())));
+ if (!i)
+ {
+ if (PyErr_Occurred())
+ {
+ boost::python::throw_error_already_set();
+ }
+ break;
+ }
+ retval.insert(boost::end(retval),
+ boost::python::extract<
+ typename boost::range_value<native_type>::type>(
+ i.get())());
+ }
+ }
+};
+
+template<typename Trange_, std::size_t N_>
+struct pyiterable_to_ra_container_converter
+{
+ typedef Trange_ native_type;
+
+ static void* convertible(PyObject* pyo)
+ {
+ PyObject* const retval(PyObject_GetIter(pyo));
+ if (!retval)
+ {
+ PyErr_Clear();
+ return 0;
+ }
+ return retval;
+ }
+
+ static void construct(PyObject* pyo,
+ boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ void* storage(reinterpret_cast<
+ boost::python::converter::rvalue_from_python_storage<native_type>*>(data)->storage.bytes);
+ boost::python::handle<> iter(
+ reinterpret_cast<PyObject*>(data->convertible));
+
+ data->convertible = new (storage) native_type();
+ native_type& retval(*reinterpret_cast<native_type*>(data->convertible));
+ std::size_t idx(0);
+ for (;;)
+ {
+ boost::python::handle<> i(boost::python::allow_null(PyIter_Next(iter.get())));
+ if (!i)
+ {
+ if (PyErr_Occurred())
+ {
+ boost::python::throw_error_already_set();
+ }
+ break;
+ }
+ if (idx >= N_)
+ {
+ PyErr_Format(PyExc_ValueError, "iterable generated more than %zd items", N_);
+ boost::python::throw_error_already_set();
+ }
+ retval[idx++] = boost::python::extract<
+ typename boost::range_value<native_type>::type>(
+ i.get())();
+ }
+ if (idx < N_)
+ {
+ PyErr_Format(PyExc_ValueError, "iterable generated less than %zd items", N_);
+ boost::python::throw_error_already_set();
+ }
+ }
+};
+
+template<typename Tvalue_>
+struct pyiterable_range_converter
+{
+ typedef peer::wrappers::pyiterable_range<Tvalue_> native_type;
+
+ static void* convertible(PyObject* pyo)
+ {
+ if (!PyType_HasFeature(Py_TYPE(pyo), Py_TPFLAGS_HAVE_ITER))
+ {
+ return 0;
+ }
+ return pyo;
+ }
+
+ static void construct(PyObject* pyo,
+ boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ using namespace boost::python;
+
+ void* storage(reinterpret_cast<
+ converter::rvalue_from_python_storage<native_type>*>(data)->storage.bytes);
+ data->convertible = new (storage) native_type(
+ boost::python::object(boost::python::borrowed(pyo)));
+ }
+};
+
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_SEQUENCE_FROM_PYTHON_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/sequence/to_python.hpp b/ecell4/egfrd/legacy/peer/converters/sequence/to_python.hpp
new file mode 100644
index 0000000..39e8285
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/sequence/to_python.hpp
@@ -0,0 +1,75 @@
+#ifndef PEER_CONVERTERS_SEQUENCE_TO_PYTHON_HPP
+#define PEER_CONVERTERS_SEQUENCE_TO_PYTHON_HPP
+
+#include <Python.h>
+#include <tupleobject.h>
+#include <listobject.h>
+#include <boost/python.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+
+namespace peer { namespace converters {
+
+template<typename Trange_, typename Tpolicy_>
+struct range_to_pyseq_converter
+{
+ typedef Trange_ native_type;
+ typedef Tpolicy_ policy_type;
+
+ static PyObject* convert(const native_type& p)
+ {
+ using namespace boost::python;
+ PyObject* retval = policy_type::create(boost::size(p));
+ Py_ssize_t idx = 0;
+ for (typename boost::range_const_iterator<native_type>::type i(boost::begin(p)), e(boost::end(p)); i != e; ++i, ++idx)
+ {
+ policy_type::set(retval, idx, incref(object(*i).ptr()));
+ }
+ return retval;
+ }
+};
+
+struct tuple_policy
+{
+ static PyObject* create(Py_ssize_t size)
+ {
+ return PyTuple_New(size);
+ }
+
+ static void set(PyObject* tuple, Py_ssize_t idx, PyObject* obj)
+ {
+ PyTuple_SET_ITEM(tuple, idx, obj);
+ }
+};
+
+struct list_policy
+{
+ static PyObject* create(Py_ssize_t size)
+ {
+ return PyList_New(size);
+ }
+
+ static void set(PyObject* tuple, Py_ssize_t idx, PyObject* obj)
+ {
+ PyList_SET_ITEM(tuple, idx, obj);
+ }
+};
+
+template<typename Trange_>
+struct range_to_pytuple_converter
+ : public range_to_pyseq_converter<Trange_, tuple_policy>
+{
+ typedef Trange_ native_type;
+};
+
+template<typename Trange_>
+struct range_to_pylist_converter
+ : public range_to_pyseq_converter<Trange_, list_policy>
+{
+ typedef Trange_ native_type;
+};
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_SEQUENCE_TO_PYTHON_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/tuple.hpp b/ecell4/egfrd/legacy/peer/converters/tuple.hpp
new file mode 100644
index 0000000..e105a60
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/tuple.hpp
@@ -0,0 +1,29 @@
+#ifndef PEER_CONVERTERS_TUPLE_HPP
+#define PEER_CONVERTERS_TUPLE_HPP
+
+#include <boost/shared_ptr.hpp>
+#include "peer/converters/tuple/to_python.hpp"
+#include "peer/converters/tuple/from_python.hpp"
+#include "peer/utils.hpp"
+
+namespace peer { namespace converters {
+
+template<typename Ttuple_>
+inline void register_tuple_converter()
+{
+ static bool registered = false;
+ if (!registered)
+ {
+ boost::python::to_python_converter<
+ Ttuple_, tuple_to_pytuple_converter<Ttuple_> >();
+ boost::python::to_python_converter<
+ boost::shared_ptr<Ttuple_>,
+ tuple_to_pytuple_converter<boost::shared_ptr<Ttuple_> > >();
+ peer::util::to_native_converter<Ttuple_, pytuple_to_tuple_converter<Ttuple_> >();
+ registered = true;
+ }
+}
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_TUPLE_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/tuple/from_python.hpp b/ecell4/egfrd/legacy/peer/converters/tuple/from_python.hpp
new file mode 100644
index 0000000..10999e8
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/tuple/from_python.hpp
@@ -0,0 +1,100 @@
+#ifndef PEER_CONVERTERS_TUPLE_FROM_PYTHON_HPP
+#define PEER_CONVERTERS_TUPLE_FROM_PYTHON_HPP
+
+#include <utility>
+#include <boost/tuple/tuple.hpp>
+#include <boost/python/tuple.hpp>
+#include <boost/preprocessor/cat.hpp>
+#include <boost/preprocessor/arithmetic/sub.hpp>
+#include <boost/preprocessor/repetition/repeat_from_to.hpp>
+#include <boost/preprocessor/repetition/enum.hpp>
+#include <boost/preprocessor/repetition/enum_params.hpp>
+
+namespace peer { namespace converters {
+
+template<typename Ttuple_>
+struct pytuple_to_tuple_converter
+{
+ static void* convertible(PyObject* pyo)
+ {
+ return 0;
+ }
+
+ static void construct(PyObject* pyo,
+ boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ }
+};
+
+#define TUPLE_CONVERTERS_PYTUPLE_TO_TUPLE_TEMPLATE_EXTRACT(__z__, __n__, __v__) \
+(boost::python::extract<BOOST_PP_CAT(__v__,__n__)>(boost::python::handle<>(PySequence_GetItem(pyo, __n__)).get()))()
+
+#define TUPLE_CONVERTERS_PYTUPLE_TO_TUPLE_TEMPLATE(__z__, __n__, __v__) \
+template<BOOST_PP_ENUM_PARAMS(__n__, typename T)> \
+struct pytuple_to_tuple_converter<boost::tuples::tuple<BOOST_PP_ENUM_PARAMS(__n__, T)> > \
+{ \
+ typedef boost::tuples::tuple<BOOST_PP_ENUM_PARAMS(__n__, T)> native_type; \
+\
+ static void* convertible(PyObject* pyo) \
+ { \
+ if (!PySequence_Check(pyo)) \
+ { \
+ return 0; \
+ } \
+\
+ if (PySequence_Size(pyo) != __n__) \
+ { \
+ return 0; \
+ } \
+ return pyo; \
+ } \
+\
+ static void construct(PyObject* pyo, \
+ boost::python::converter::rvalue_from_python_stage1_data* data) \
+ { \
+ void* storage(reinterpret_cast< \
+ boost::python::converter::rvalue_from_python_storage<native_type>*>(data)->storage.bytes); \
+ data->convertible = new (storage) native_type( \
+ BOOST_PP_ENUM(__n__, TUPLE_CONVERTERS_PYTUPLE_TO_TUPLE_TEMPLATE_EXTRACT, T)); \
+ } \
+};
+
+BOOST_PP_REPEAT_FROM_TO(1, 10, TUPLE_CONVERTERS_PYTUPLE_TO_TUPLE_TEMPLATE, );
+
+#undef TUPLE_CONVERTERS_PYTUPLE_TO_TUPLE_TEMPLATE_NULLTYPE
+#undef TUPLE_CONVERTERS_PYTUPLE_TO_TUPLE_TEMPLATE_EXTRACT
+#undef TUPLE_CONVERTERS_PYTUPLE_TO_TUPLE_TEMPLATE
+
+template<typename Tfirst_, typename Tsecond_>
+struct pytuple_to_tuple_converter<std::pair<Tfirst_, Tsecond_> >
+{
+ typedef std::pair<Tfirst_, Tsecond_> native_type;
+
+ static void* convertible(PyObject* pyo)
+ {
+ if (!PySequence_Check(pyo))
+ {
+ return 0;
+ }
+
+ if (PySequence_Size(pyo) != 2)
+ {
+ return 0;
+ }
+ return pyo;
+ }
+
+ static void construct(PyObject* pyo,
+ boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ void* storage(reinterpret_cast<
+ boost::python::converter::rvalue_from_python_storage<native_type>*>(data)->storage.bytes);
+ data->convertible = new (storage) native_type(
+ boost::python::extract<Tfirst_>(boost::python::handle<>(PySequence_GetItem(pyo, 0)).get())(),
+ boost::python::extract<Tsecond_>(boost::python::handle<>(PySequence_GetItem(pyo, 1)).get())());
+ }
+};
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_TUPLE_FROM_PYTOHN_HPP */
diff --git a/ecell4/egfrd/legacy/peer/converters/tuple/to_python.hpp b/ecell4/egfrd/legacy/peer/converters/tuple/to_python.hpp
new file mode 100644
index 0000000..5d644dc
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/converters/tuple/to_python.hpp
@@ -0,0 +1,68 @@
+#ifndef PEER_CONVERTERS_TUPLE_TO_PYTHON_HPP
+#define PEER_CONVERTERS_TUPLE_TO_PYTHON_HPP
+
+#include <boost/python/tuple.hpp>
+#include <boost/tuple/tuple.hpp>
+
+namespace peer { namespace converters {
+
+namespace detail
+{
+ template<typename Ttcell_>
+ inline void build_pytuple_from_tuple(PyObject* pyt, const Ttcell_& cell,
+ Py_ssize_t idx = 0)
+ {
+ PyTuple_SetItem(pyt, idx,
+ boost::python::incref(
+ boost::python::object(cell.get_head()).ptr()));
+ build_pytuple_from_tuple(pyt, cell.get_tail(), idx + 1);
+ }
+
+ template<>
+ inline void build_pytuple_from_tuple<boost::tuples::null_type>(
+ PyObject*, const boost::tuples::null_type&, Py_ssize_t) {}
+} // namespace detail
+
+template<typename Ttuple_>
+struct tuple_to_pytuple_converter
+{
+ typedef Ttuple_ argument_value_type;
+ typedef const argument_value_type& argument_type;
+ static PyObject* convert(argument_type val)
+ {
+ PyObject* retval =
+ PyTuple_New(boost::tuples::length<Ttuple_>::value);
+ build_pytuple_from_tuple(retval, val);
+ return retval;
+ }
+};
+
+template<typename Tfirst_, typename Tsecond_>
+struct tuple_to_pytuple_converter<std::pair<Tfirst_, Tsecond_> >
+{
+ typedef std::pair<Tfirst_, Tsecond_> argument_value_type;
+ typedef const argument_value_type& argument_type;
+
+ static PyObject* convert(argument_type val)
+ {
+ return boost::python::incref(
+ boost::python::make_tuple(
+ val.first, val.second).ptr());
+ }
+};
+
+template<typename Ttuple_>
+struct tuple_to_pytuple_converter<boost::shared_ptr<Ttuple_> >
+{
+ typedef Ttuple_ argument_value_type;
+ typedef boost::shared_ptr<argument_value_type> argument_type;
+ static PyObject* convert(argument_type val)
+ {
+ return tuple_to_pytuple_converter<argument_value_type>::convert(
+ *val);
+ }
+};
+
+} } // namespace peer::converters
+
+#endif /* PEER_CONVERTERS_TUPLE_TO_PYTHON_HPP */
diff --git a/ecell4/egfrd/legacy/peer/numpy/ndarray_converters.hpp b/ecell4/egfrd/legacy/peer/numpy/ndarray_converters.hpp
new file mode 100644
index 0000000..c9bbac6
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/numpy/ndarray_converters.hpp
@@ -0,0 +1,179 @@
+#ifndef PEER_NUMPY_NDARRAY_CONVERTERS_HPP
+#define PEER_NUMPY_NDARRAY_CONVERTERS_HPP
+
+#include <stdexcept>
+#include <complex>
+#include <vector>
+#include <boost/python.hpp>
+#include <boost/array.hpp>
+#include <boost/multi_array.hpp>
+#include <numpy/arrayobject.h>
+#include "peer/utils.hpp"
+#include "peer/numpy/pyarray_backed_allocator.hpp"
+#include "peer/numpy/type_mappings.hpp"
+#include "utils/fun_wrappers.hpp"
+
+namespace peer {
+
+namespace util
+{
+ namespace detail
+ {
+ namespace for_compile_time_error
+ {
+ template<typename T_>
+ class numpy_type_does_not_yield_from_;
+ };
+
+ template<typename Tarray_>
+ struct to_ndarray_converter
+ {
+ typedef for_compile_time_error::
+ numpy_type_does_not_yield_from_<Tarray_> _;
+ };
+
+ template<typename T_, std::size_t N_>
+ struct to_ndarray_converter<
+ boost::multi_array<T_, N_, pyarray_backed_allocator<T_> > >
+ {
+ typedef boost::multi_array<T_, N_, pyarray_backed_allocator<T_> > source_type;
+ static PyObject* convert(const source_type& val)
+ {
+ const npy_intp* dims;
+ npy_intp _dims[N_];
+
+ if (sizeof(npy_intp) == sizeof(typename source_type::size_type))
+ {
+ dims = reinterpret_cast<const npy_intp*>(val.shape());
+ }
+ else
+ {
+ for (std::size_t i = 0; i < N_; ++i)
+ _dims[i] = val.shape()[i];
+ dims = _dims;
+ }
+ PyObject* retval = PyArray_New(&PyArray_Type, N_,
+ const_cast<npy_intp*>(dims),
+ get_numpy_typecode<T_>::value, NULL,
+ const_cast<source_type&>(val).origin(), 0,
+ NPY_CARRAY, NULL);
+ reinterpret_cast<PyArrayObject*>(retval)->flags |= NPY_OWNDATA;
+ return retval;
+ }
+ };
+
+ template<typename T_>
+ struct to_ndarray_converter<std::vector<T_, pyarray_backed_allocator<T_ > > >
+ {
+ typedef std::vector<T_, pyarray_backed_allocator<T_> > source_type;
+
+ static PyObject* convert(const source_type& val)
+ {
+ const npy_intp dims[1] = { val.size() };
+
+ PyObject* retval = PyArray_New(&PyArray_Type, 1,
+ const_cast<npy_intp*>(dims),
+ get_numpy_typecode<T_>::value, NULL,
+ //const_cast<source_type&>(val).data(), 0,
+ &const_cast<source_type&>(val)[0], 0,
+ NPY_CARRAY, NULL);
+ reinterpret_cast<PyArrayObject*>(retval)->flags |= NPY_OWNDATA;
+ return retval;
+ }
+ };
+
+
+ template<typename T_, typename Talloc_>
+ struct to_ndarray_converter<std::vector<T_, Talloc_> >
+ {
+ typedef std::vector<T_, Talloc_> source_type;
+
+ static PyObject* convert(const source_type& val)
+ {
+ typedef pyarray_backed_allocator<boost::python::object>
+ pyobject_array_allocator_type;
+
+ BOOST_STATIC_ASSERT(
+ sizeof(boost::python::object) == sizeof(PyObject*));
+
+ const npy_intp dims[1] = { val.size() };
+ pyobject_array_allocator_type alloc(false);
+ boost::python::object* converted_data =
+ alloc.allocate(val.size());
+
+ boost::python::object* di = converted_data;
+ try
+ {
+ for (typename source_type::const_iterator i(val.begin()),
+ e(val.end());
+ i != e; ++i)
+ {
+ new(di) boost::python::object(*i);
+ ++di; // this must be incremented after the pointed
+ // object pointed is successfully initialized
+ }
+ }
+ catch (const std::exception&)
+ {
+ std::for_each(converted_data, di, destruct_ptr<
+ pyobject_array_allocator_type>(alloc));
+ return NULL;
+ }
+
+ PyObject* retval = PyArray_New(&PyArray_Type, 1,
+ const_cast<npy_intp*>(dims),
+ get_numpy_typecode<boost::python::object>::value,
+ NULL, converted_data, 0,
+ NPY_CARRAY, NULL);
+ reinterpret_cast<PyArrayObject*>(retval)->flags |= NPY_OWNDATA;
+ return retval;
+ }
+ };
+
+ template<typename T_, typename Telem_, std::size_t N_>
+ struct array_to_ndarray_converter
+ {
+ typedef T_ native_type;
+
+ static PyObject* convert( const native_type& p )
+ {
+ static const npy_intp dims[1] = { N_ };
+ void* data(PyDataMem_NEW(N_ * sizeof(Telem_)));
+ memcpy(data, static_cast<const void*>( &p[0] ),
+ N_ * sizeof(Telem_));
+ PyObject* array( PyArray_New(&PyArray_Type, 1,
+ const_cast<npy_intp*>(dims),
+ peer::util::get_numpy_typecode<
+ Telem_>::value,
+ NULL, data, 0, NPY_CARRAY, NULL));
+ reinterpret_cast<PyArrayObject*>(array)->flags |= NPY_OWNDATA;
+ return array;
+ }
+ };
+
+ template<typename T_, std::size_t N_>
+ struct to_ndarray_converter<boost::array<T_, N_> >
+ : array_to_ndarray_converter<boost::array<T_, N_>, T_, N_> {};
+
+ template<typename T_, std::size_t N_>
+ struct to_ndarray_converter<T_[N_]>
+ : array_to_ndarray_converter<T_[N_], T_, N_> {};
+
+ } // namespace detail
+
+ template<typename Tarray_>
+ inline void register_multi_array_converter()
+ {
+ static bool registered = false;
+ if (!registered)
+ {
+ boost::python::to_python_converter<
+ Tarray_, detail::to_ndarray_converter<Tarray_> >();
+ registered = true;
+ }
+ }
+} // namespace util
+
+} // namespace peer
+
+#endif /* PPER_NUMPY_NDARRAY_CONVERTERS_HPP */
diff --git a/ecell4/egfrd/legacy/peer/numpy/pyarray_backed_allocator.hpp b/ecell4/egfrd/legacy/peer/numpy/pyarray_backed_allocator.hpp
new file mode 100644
index 0000000..70fe0b8
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/numpy/pyarray_backed_allocator.hpp
@@ -0,0 +1,171 @@
+#ifndef OBJECTMATRIX_PEER_NUMPY_PYARRAY_BACKED_ALLOCATOR_HPP
+#define OBJECTMATRIX_PEER_NUMPY_PYARRAY_BACKED_ALLOCATOR_HPP
+
+#include <cstddef>
+#include <limits>
+#include <numpy/arrayobject.h>
+
+namespace peer {
+
+namespace util
+{
+ namespace detail
+ {
+ class pyarray_backed_allocator_base
+ {
+ public:
+ typedef std::size_t size_type;
+ typedef std::ptrdiff_t difference_type;
+
+ protected:
+ struct allocator_state
+ {
+ bool giveup_ownership;
+
+ protected:
+ std::size_t refcount;
+
+ public:
+ allocator_state(bool _giveup_ownership = false)
+ : giveup_ownership(_giveup_ownership), refcount(1) {}
+
+ bool release()
+ {
+ return 0 == --refcount;
+ }
+
+ allocator_state& add_ref()
+ {
+ ++refcount;
+ return *this;
+ }
+ };
+
+ public:
+ pyarray_backed_allocator_base(bool giveup_ownership)
+ : state_(new allocator_state(giveup_ownership)) {}
+
+ pyarray_backed_allocator_base(const pyarray_backed_allocator_base& that)
+ : state_(&that.state_->add_ref()) {}
+
+ ~pyarray_backed_allocator_base()
+ {
+ if (state_->release())
+ {
+ delete state_;
+ }
+ }
+
+ void giveup_ownership()
+ {
+
+ state_->giveup_ownership = true;
+ }
+
+ protected:
+ void* _nalloc(const size_type sz, const size_type n) const
+ {
+ if (static_cast<size_type>(static_cast<double>(sz) * n) !=
+ sz * n)
+ {
+ throw std::bad_alloc();
+ }
+
+ void* retval = PyDataMem_NEW(sz * n);
+ if (!retval)
+ {
+ throw std::bad_alloc();
+ }
+ return retval;
+ }
+
+ // it's possible that "free" is previously defined as a
+ // preprocessor macro.
+ void _free(void* ptr) const
+ {
+ if (ptr && !state_->giveup_ownership)
+ {
+ PyDataMem_FREE(ptr);
+ }
+ }
+
+ protected:
+ allocator_state* state_;
+ };
+ }
+
+ template<typename T_>
+ class pyarray_backed_allocator
+ : public detail::pyarray_backed_allocator_base
+ {
+ public:
+ typedef T_ value_type;
+ typedef T_* pointer;
+ typedef const T_* const_pointer;
+ typedef T_& reference;
+ typedef const T_& const_reference;
+
+ template<typename Tother_>
+ struct rebind
+ {
+ typedef pyarray_backed_allocator<Tother_> other;
+ };
+
+ public:
+ pyarray_backed_allocator(bool giveup_ownership = false)
+ : pyarray_backed_allocator_base(giveup_ownership) {}
+
+ pyarray_backed_allocator(const pyarray_backed_allocator_base& that)
+ : pyarray_backed_allocator_base(that) {}
+
+ pointer address(reference r) const
+ {
+ return &r;
+ }
+
+ const_pointer address(const_reference r) const
+ {
+ return &r;
+ }
+
+ value_type* allocate(size_type n, const void* hint = 0) const
+ {
+ return reinterpret_cast<value_type*>(this->_nalloc(sizeof(T_), n));
+ }
+
+ void construct(T_* p, const T_& src) const
+ {
+ new(p) T_(src);
+ }
+
+ void destroy(T_* p) const
+ {
+ p->~T_(); // XXX: does this work for PODs?
+ }
+
+ size_type max_size() const
+ {
+ return std::numeric_limits<size_type>::max() / sizeof(T_);
+ }
+
+ void deallocate(T_* p, size_type n) const
+ {
+ this->_free(p);
+ }
+
+ bool operator==(const pyarray_backed_allocator_base& rhs)
+ {
+ return state_->giveup_ownership == rhs.state_->giveup_ownership;
+ }
+
+ bool operator!=(const pyarray_backed_allocator_base& rhs)
+ {
+ return !operator==(rhs);
+ }
+ };
+
+} // namespace util
+
+} // namespace peer
+
+#endif /* OBJECTMATRIX_PEER_NUMPY_PYARRAY_BACKED_ALLOCATOR_HPP */
diff --git a/ecell4/egfrd/legacy/peer/numpy/scalar_converters.hpp b/ecell4/egfrd/legacy/peer/numpy/scalar_converters.hpp
new file mode 100644
index 0000000..fd6bc04
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/numpy/scalar_converters.hpp
@@ -0,0 +1,83 @@
+#ifndef PEER_NUMPY_SCALAR_CONVERTERS_HPP
+#define PEER_NUMPY_SCALAR_CONVERTERS_HPP
+
+#include <stdexcept>
+#include <complex>
+#include <vector>
+#include <boost/python.hpp>
+#include <boost/multi_array.hpp>
+#include <boost/format.hpp>
+#include <numpy/arrayobject.h>
+#include "peer/utils.hpp"
+#include "peer/numpy/type_mappings.hpp"
+
+namespace peer {
+
+namespace util
+{
+ namespace detail
+ {
+ template<typename T_>
+ struct scalar_to_native_converter
+ {
+ typedef T_ native_type;
+
+ static void* convertible(PyObject* pyo)
+ {
+ return PyArray_CheckScalar(pyo) ? pyo: 0;
+ }
+
+ static void construct(PyObject* pyo,
+ boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ void* storage(reinterpret_cast<
+ boost::python::converter::rvalue_from_python_storage<native_type>*>(data)->storage.bytes);
+ PyArray_Descr* descr = PyArray_DescrFromType(get_numpy_typecode<T_>::value);
+ if (PyArray_CastScalarToCtype(pyo, storage, descr))
+ {
+ PyErr_SetString(PyExc_TypeError,
+ (boost::format("Failed to cast %s to %s") % pyo->ob_type->tp_name % descr->typeobj->tp_name).str().c_str());
+ Py_DECREF(reinterpret_cast<PyObject*>(descr));
+ boost::python::throw_error_already_set();
+ }
+ Py_DECREF(reinterpret_cast<PyObject*>(descr));
+ data->convertible = storage;
+ }
+ };
+ } // namespace detail
+
+ template<typename T_>
+ inline void register_scalar_to_native_converter()
+ {
+ static bool registered = false;
+ if (!registered)
+ {
+ to_native_converter<T_, detail::scalar_to_native_converter<T_> >();
+ registered = true;
+ }
+ }
+
+ inline void register_scalar_to_native_converters()
+ {
+ register_scalar_to_native_converter<bool>();
+ register_scalar_to_native_converter<npy_byte>();
+ register_scalar_to_native_converter<npy_ubyte>();
+ register_scalar_to_native_converter<npy_short>();
+ register_scalar_to_native_converter<npy_ushort>();
+ register_scalar_to_native_converter<npy_int>();
+ register_scalar_to_native_converter<npy_uint>();
+ register_scalar_to_native_converter<npy_long>();
+ register_scalar_to_native_converter<npy_ulong>();
+ register_scalar_to_native_converter<npy_longlong>();
+ register_scalar_to_native_converter<npy_ulonglong>();
+ register_scalar_to_native_converter<npy_float>();
+ register_scalar_to_native_converter<npy_double>();
+ register_scalar_to_native_converter<npy_longdouble>();
+ register_scalar_to_native_converter<char>();
+ }
+} // namespace util
+
+} // namespace peer
+
+#endif /* PPER_NUMPY_SCALAR_CONVERTERS_HPP */
+
diff --git a/ecell4/egfrd/legacy/peer/numpy/type_mappings.hpp b/ecell4/egfrd/legacy/peer/numpy/type_mappings.hpp
new file mode 100644
index 0000000..9886cc3
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/numpy/type_mappings.hpp
@@ -0,0 +1,65 @@
+#ifndef OBJECTMATRIX_PEER_NUMPY_TYPE_MAPPINGS_HPP
+#define OBJECTMATRIX_PEER_NUMPY_TYPE_MAPPINGS_HPP
+
+#include <numpy/arrayobject.h>
+
+namespace peer {
+
+namespace util
+{
+ namespace detail
+ {
+ namespace for_compile_time_error
+ {
+ template<typename T_>
+ class numpy_does_not_support_the_type_;
+ }
+ }
+
+ template<typename T_>
+ struct get_numpy_typecode {
+ static const std::size_t _ = sizeof(
+ detail::for_compile_time_error::
+ numpy_does_not_support_the_type_<T_>);
+ };
+
+# define DEFINE_NUMPY_TYPECODE_ASSOC(__type__, __value__) \
+ template<> struct get_numpy_typecode<__type__> \
+ { \
+ BOOST_STATIC_CONSTANT(enum NPY_TYPES, value = __value__); \
+ }
+ DEFINE_NUMPY_TYPECODE_ASSOC(bool, NPY_BOOL);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_byte, NPY_BYTE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_ubyte, NPY_UBYTE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_short, NPY_SHORT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_ushort, NPY_USHORT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_int, NPY_INT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_uint, NPY_UINT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_long, NPY_LONG);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_ulong, NPY_ULONG);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_longlong, NPY_LONGLONG);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_ulonglong, NPY_ULONGLONG);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_float, NPY_FLOAT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_double, NPY_DOUBLE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_longdouble, NPY_LONGDOUBLE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_cfloat, NPY_CFLOAT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(std::complex<npy_float>, NPY_CFLOAT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_cdouble, NPY_CDOUBLE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(std::complex<npy_double>, NPY_CDOUBLE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(npy_clongdouble, NPY_CLONGDOUBLE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(
+ std::complex<npy_longdouble>, NPY_CLONGDOUBLE);
+ DEFINE_NUMPY_TYPECODE_ASSOC(boost::python::object, NPY_OBJECT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(PyObject*, NPY_OBJECT);
+ DEFINE_NUMPY_TYPECODE_ASSOC(std::string, NPY_STRING);
+# define TMP std::basic_string<wchar_t, std::char_traits<wchar_t> >
+ DEFINE_NUMPY_TYPECODE_ASSOC(TMP, NPY_UNICODE);
+# undef TMP
+ DEFINE_NUMPY_TYPECODE_ASSOC(void, NPY_VOID);
+ DEFINE_NUMPY_TYPECODE_ASSOC(char, NPY_CHAR);
+# undef DEFINE_NUMPY_TYPECODE_ASSOC
+} // namespace util
+
+} // namespace peer
+
+#endif /* OBJECTMATRIX_PEER_NUMPY_TYPE_MAPPINGS_HPP */
diff --git a/ecell4/egfrd/legacy/peer/numpy/wrapped_multi_array.hpp b/ecell4/egfrd/legacy/peer/numpy/wrapped_multi_array.hpp
new file mode 100644
index 0000000..19b9fb2
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/numpy/wrapped_multi_array.hpp
@@ -0,0 +1,243 @@
+#ifndef WRAPPED_MULTI_ARRAY_HPP
+#define WRAPPED_MULTI_ARRAY_HPP
+
+#include <boost/multi_array.hpp>
+#include <boost/intrusive_ptr.hpp>
+
+#include "peer/numpy/type_mappings.hpp"
+
+namespace peer { namespace util {
+
+template<typename T_>
+class lifecycle_manager
+{
+public:
+ virtual ~lifecycle_manager() {}
+
+ virtual T_* data() = 0;
+
+ virtual const T_* data() const = 0;
+
+ inline T_* operator*()
+ {
+ return data();
+ }
+
+ inline const T_* operator*() const
+ {
+ return data();
+ }
+};
+
+template<typename T_>
+class python_array_lifecycle_manager: public lifecycle_manager<T_>
+{
+private:
+ typedef python_array_lifecycle_manager self_type;
+
+public:
+ python_array_lifecycle_manager(PyArrayObject* array_obj)
+ : array_obj_(array_obj) {}
+
+ python_array_lifecycle_manager(const self_type& that)
+ : array_obj_(that.array_obj_)
+ {
+ Py_INCREF(array_obj_);
+ }
+
+ virtual ~python_array_lifecycle_manager()
+ {
+ Py_DECREF(array_obj_);
+ }
+
+ virtual T_* data()
+ {
+ return reinterpret_cast<T_*>(PyArray_DATA(array_obj_));
+ }
+
+ virtual const T_* data() const
+ {
+ return reinterpret_cast<T_*>(PyArray_DATA(array_obj_));
+ }
+
+private:
+ PyArrayObject* array_obj_;
+};
+
+template<typename T, std::size_t NumDims>
+class wrapped_multi_array: public boost::multi_array_ref<T, NumDims>
+{
+public:
+ typedef boost::multi_array_ref<T, NumDims> super_type;
+ typedef typename super_type::value_type value_type;
+ typedef typename super_type::reference reference;
+ typedef typename super_type::const_reference const_reference;
+ typedef typename super_type::iterator iterator;
+ typedef typename super_type::const_iterator const_iterator;
+ typedef typename super_type::reverse_iterator reverse_iterator;
+ typedef typename super_type::const_reverse_iterator const_reverse_iterator;
+ typedef typename super_type::element element;
+ typedef typename super_type::size_type size_type;
+ typedef typename super_type::difference_type difference_type;
+ typedef typename super_type::index index;
+ typedef typename super_type::extent_range extent_range;
+ typedef typename super_type::index_list index_list;
+ typedef typename super_type::size_list size_list;
+ typedef lifecycle_manager<T> lifecycle_manager_type;
+
+ template <std::size_t NDims>
+ struct const_array_view {
+ typedef boost::detail::multi_array::const_multi_array_view<T,NDims> type;
+ };
+
+ template <std::size_t NDims>
+ struct array_view {
+ typedef boost::detail::multi_array::multi_array_view<T,NDims> type;
+ };
+
+ template <class ExtentList, class StrideList>
+ wrapped_multi_array(
+ lifecycle_manager_type* lm,
+ ExtentList const& extents,
+ StrideList const& strides,
+ const boost::general_storage_order<NumDims>& so
+ ): super_type(lm->data(), extents, so), lm_(lm)
+ {
+ boost::function_requires<
+ boost::detail::multi_array::CollectionConcept<ExtentList> >();
+ boost::function_requires<
+ boost::detail::multi_array::CollectionConcept<StrideList> >();
+ std::copy(strides.begin(), strides.end(),
+ super_type::stride_list_.begin());
+ }
+
+private:
+ boost::shared_ptr<lifecycle_manager_type> lm_;
+};
+
+
+template<typename T_, std::size_t Ndims_>
+class ndarray_wrapped_multi_array_converter
+{
+public:
+ typedef python_array_lifecycle_manager<T_> lcmgr_type;
+ typedef wrapped_multi_array<T_, Ndims_> native_type;
+
+public:
+ static void* convertible(PyObject* ptr)
+ {
+ if (!PyArray_Check(ptr))
+ {
+ return NULL;
+ }
+
+ PyObject* retval(
+ PyArray_CastToType(
+ reinterpret_cast<PyArrayObject*>(ptr),
+ PyArray_DescrFromType(
+ get_numpy_typecode<
+ typename native_type::element>::value), 0));
+ if (!retval)
+ {
+ return NULL;
+ }
+
+ if (PyArray_NDIM(reinterpret_cast<PyArrayObject*>(retval)) != Ndims_)
+ {
+ boost::python::decref(retval);
+ return NULL;
+ }
+
+ return retval;
+ }
+
+ static void construct(PyObject* ptr,
+ boost::python::converter::rvalue_from_python_storage<native_type>* data)
+ {
+ PyArrayObject* array_obj = static_cast<PyArrayObject*>(
+ data->stage1.convertible);
+ typename native_type::index_list ma_strides;
+
+ for (std::size_t i = 0; i < Ndims_; ++i)
+ {
+ ma_strides[i] = array_obj->strides[i] / sizeof(T_);
+ }
+
+ data->stage1.convertible = new(data->storage.bytes) native_type(
+ new lcmgr_type(array_obj),
+ *reinterpret_cast<boost::array<npy_intp, Ndims_>*>(
+ array_obj->dimensions),
+ ma_strides,
+ PyArray_ISCONTIGUOUS(array_obj) ?
+ static_cast<boost::general_storage_order<Ndims_> >(
+ boost::c_storage_order()):
+ static_cast<boost::general_storage_order<Ndims_> >(
+ boost::fortran_storage_order())
+ );
+ }
+};
+
+
+template<typename T_>
+class seq_wrapped_multi_array_converter
+{
+public:
+ typedef python_array_lifecycle_manager<T_> lcmgr_type;
+ typedef wrapped_multi_array<T_, 1> native_type;
+
+public:
+ static void* convertible(PyObject* ptr)
+ {
+ if (!PySequence_Check(ptr))
+ {
+ return NULL;
+ }
+
+ return ptr;
+ }
+
+ static void construct(PyObject* ptr,
+ boost::python::converter::rvalue_from_python_storage<native_type>* data)
+ {
+ PyObject* array_obj = PyArray_FromObject(
+ static_cast<PyObject*>(data->stage1.convertible),
+ get_numpy_typecode<T_>::value, 1, 1);
+ static typename native_type::index_list ma_strides = { { 1 } };
+
+ data->stage1.convertible = new(data->storage.bytes) native_type(
+ new lcmgr_type(reinterpret_cast<PyArrayObject *>(array_obj)),
+ *reinterpret_cast<boost::array<npy_intp, 1>*>(
+ PyArray_DIMS(array_obj)),
+ ma_strides,
+ static_cast<boost::general_storage_order<1> >(
+ boost::c_storage_order()));
+ }
+};
+
+
+template<typename T_, std::size_t Ndims_>
+void register_ndarray_wrapped_multi_array_converter()
+{
+ typedef ndarray_wrapped_multi_array_converter<T_, Ndims_> Converter;
+ boost::python::converter::registry::push_back(
+ &Converter::convertible,
+ reinterpret_cast<boost::python::converter::constructor_function>(
+ &Converter::construct),
+ boost::python::type_id<typename Converter::native_type>());
+}
+
+
+template<typename T_>
+void register_seq_wrapped_multi_array_converter()
+{
+ typedef seq_wrapped_multi_array_converter<T_> Converter;
+ boost::python::converter::registry::push_back(
+ &Converter::convertible,
+ reinterpret_cast<boost::python::converter::constructor_function>(
+ &Converter::construct),
+ boost::python::type_id<typename Converter::native_type>());
+}
+
+} } // namespace peer::util
+
+#endif
diff --git a/ecell4/egfrd/legacy/peer/pickle_support.hpp b/ecell4/egfrd/legacy/peer/pickle_support.hpp
new file mode 100644
index 0000000..d95fcd4
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/pickle_support.hpp
@@ -0,0 +1,85 @@
+#ifndef OBJECTMATRIX_PEER_PICKLE_SUPPORT
+#define OBJECTMATRIX_PEER_PICKLE_SUPPORT
+
+#include <Python.h>
+#include <pyerrors.h>
+#include <import.h>
+#include <boost/python.hpp>
+
+namespace peer { namespace pickle {
+
+static const char reconstruct_func_name[] = "__reconstruct__";
+
+static PyObject* reconstruct(PyObject* self, PyObject* args)
+{
+ PyTypeObject* klass;
+ PyObject* base;
+ PyObject* state;
+
+ if (!PyArg_ParseTuple(args, "OOO", &klass, &base, &state))
+ return NULL;
+
+ if (!PyType_Check(klass)) {
+ PyErr_SetString(PyExc_TypeError, "argument 1 must be a type object");
+ return NULL;
+ }
+
+ if (!PyType_Check(base)) {
+ PyErr_SetString(PyExc_TypeError, "argument 2 must be a type object");
+ return NULL;
+ }
+
+ if (!PyTuple_Check(state)) {
+ PyErr_SetString(PyExc_TypeError, "argument 3 must be a tuple");
+ return NULL;
+ }
+
+ return klass->tp_new(klass, state, NULL);
+}
+
+
+static PyObject* reduce(PyObject* self) try
+{
+ using namespace boost::python;
+
+ BOOST_ASSERT(self->ob_type);
+ BOOST_ASSERT(self->ob_type->tp_base);
+
+ BOOST_ASSERT(self != Py_None);
+
+ object state(getattr(object(borrowed(self)), "__getstate__")());
+ object module(borrowed(PyImport_Import(
+ getattr(object(borrowed(
+ reinterpret_cast<PyObject*>(self->ob_type))),
+ "__module__").ptr())));
+
+ return incref(make_tuple(
+ getattr(module, reconstruct_func_name),
+ make_tuple(
+ borrowed(incref(reinterpret_cast<PyObject*>(self->ob_type))),
+ borrowed(incref(reinterpret_cast<PyObject*>(self->ob_type->tp_base))),
+ state)).ptr());
+}
+catch (boost::python::error_already_set const&)
+{
+ return NULL;
+}
+
+static inline void register_reconstructor()
+{
+ using namespace boost::python;
+ static bool registered = false;
+ if (!registered) {
+ static PyMethodDef def = {
+ const_cast<char*>(reconstruct_func_name),
+ &reconstruct,
+ METH_VARARGS, const_cast<char*>("")
+ };
+ scope().attr(reconstruct_func_name) = borrowed(PyCFunction_NewEx(
+ &def, NULL, getattr(scope(), "__name__").ptr()));
+ }
+}
+
+} } // namespace peer::pickle
+
+#endif /* OBJECTMATRIX_PEER_PICKLE_SUPPORT */
diff --git a/ecell4/egfrd/legacy/peer/py_hash_support.hpp b/ecell4/egfrd/legacy/peer/py_hash_support.hpp
new file mode 100644
index 0000000..7a0a673
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/py_hash_support.hpp
@@ -0,0 +1,34 @@
+#ifndef PY_HASH_SUPPORT_HPP
+#define PY_HASH_SUPPORT_HPP
+
+#include "utils/get_mapper_mf.hpp"
+
+template<typename Tval_>
+struct get_mapper_mf<boost::python::object, Tval_>
+{
+#if HAVE_UNORDERED_MAP || HAVE_TR1_UNORDERED_MAP || HAVE_EXT_HASH_MAP
+ struct hasher: public std::unary_function<boost::python::object, std::size_t>
+ {
+ typedef boost::python::object argument_type;
+ typedef std::size_t result_type;
+
+ result_type operator()(const argument_type& arg) const
+ {
+ return static_cast<result_type>((long)PyObject_Hash(arg.ptr()));
+ }
+ };
+#endif
+
+
+#if HAVE_UNORDERED_MAP
+ typedef std::unordered_map<boost::python::object, Tval_, hasher> type;
+#elif HAVE_TR1_UNORDERED_MAP
+ typedef std::tr1::unordered_map<boost::python::object, Tval_, hasher> type;
+#elif HAVE_EXT_HASH_MAP
+ typedef __gnu_cxx::hash_map<boost::python::object, Tval_, hasher> type;
+#else
+ typedef std::map<boost::python::object, Tval_> type;
+#endif
+};
+
+#endif /* PY_HASH_SUPPORT_HPP */
diff --git a/ecell4/egfrd/legacy/peer/set_indexing_suite.hpp b/ecell4/egfrd/legacy/peer/set_indexing_suite.hpp
new file mode 100644
index 0000000..fe76332
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/set_indexing_suite.hpp
@@ -0,0 +1,88 @@
+#ifndef OBJECTMATRIX_PEER_SET_INDEXING_SUITE_HPP
+#define OBJECTMATRIX_PEER_SET_INDEXING_SUITE_HPP
+
+#include <cstddef>
+#include <boost/python/def_visitor.hpp>
+#include <boost/python/iterator.hpp>
+#include <boost/python/call_method.hpp>
+
+namespace peer { namespace util {
+
+template<typename Tcontainer_, typename TderivedPolicies_>
+struct set_indexing_suite;
+
+namespace detail
+{
+ template <class Tcontainer_>
+ struct final_set_derived_policies
+ : public set_indexing_suite<Tcontainer_,
+ final_set_derived_policies<Tcontainer_> > {};
+}
+
+
+template<typename Tcontainer_,
+ typename TderivedPolicies_ = detail::final_set_derived_policies<Tcontainer_> >
+struct set_indexing_suite: public boost::python::def_visitor<set_indexing_suite<Tcontainer_, TderivedPolicies_> >
+{
+ typedef typename Tcontainer_::value_type value_type;
+
+ static std::size_t __len__(Tcontainer_& cntnr)
+ {
+ return TderivedPolicies_::size(cntnr);
+ }
+
+ static std::size_t size(Tcontainer_& cntnr)
+ {
+ return cntnr.size();
+ }
+
+ static bool add(Tcontainer_& cntnr, value_type const& item)
+ {
+ return TderivedPolicies_::insert(cntnr, item);
+ }
+
+ static bool insert(Tcontainer_& cntnr, value_type const& item)
+ {
+ return cntnr.insert(item).second;
+ }
+
+ static void remove(Tcontainer_& cntnr, value_type const& val)
+ {
+ if (!TderivedPolicies_::erase(cntnr, val)) {
+ PyErr_SetObject(PyExc_KeyError,
+ boost::python::incref((boost::python::object(val)).ptr()));
+ boost::python::throw_error_already_set();
+ }
+ }
+
+ static bool erase(Tcontainer_& cntnr, value_type const& val)
+ {
+ return cntnr.erase(val);
+ }
+
+ static bool __contains__(Tcontainer_& cntnr, value_type const& val)
+ {
+ return TderivedPolicies_::contains(cntnr, val);
+ }
+
+ static bool contains(Tcontainer_& cntnr, value_type const& val)
+ {
+ return cntnr.find(val) != cntnr.end();
+ }
+
+ template<typename Tclass_>
+ void visit(Tclass_& klass) const
+ {
+ klass
+ .def("__len__", &__len__)
+ .def("add", &add)
+ .def("remove", &remove)
+ .def("__contains__", &__contains__)
+ .def("__iter__", boost::python::iterator<Tcontainer_>())
+ ;
+ }
+};
+
+}} // namespace peer
+
+#endif // OBJECTMATRIX_PEER_SET_INDEXING_SUITE_HPP
diff --git a/ecell4/egfrd/legacy/peer/util/exception_translators.hpp b/ecell4/egfrd/legacy/peer/util/exception_translators.hpp
new file mode 100644
index 0000000..f88e4d9
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/util/exception_translators.hpp
@@ -0,0 +1,37 @@
+#ifndef PEER_UTIL_EXCEPTION_TRANSLATORS_HPP
+#define PEER_UTIL_EXCEPTION_TRANSLATORS_HPP
+
+#include <Python.h>
+#include <stdexcept>
+#include <boost/python/exception_translator.hpp>
+
+namespace peer { namespace util {
+
+namespace detail
+{
+ template<PyObject* const& Vpytype_object, typename Texc>
+ inline void exception_translator(Texc const& exc)
+ {
+ PyErr_SetString(Vpytype_object, exc.what());
+ }
+} // namespace detail
+
+template<PyObject* const& Vpytype_object, typename Texc>
+void register_exception_translator()
+{
+ boost::python::register_exception_translator<Texc>(
+ &detail::exception_translator<Vpytype_object, Texc>);
+}
+
+inline void register_std_exception_translator()
+{
+ register_exception_translator<PyExc_RuntimeError, std::exception>();
+ register_exception_translator<PyExc_ArithmeticError, std::domain_error>();
+ register_exception_translator<PyExc_OverflowError, std::overflow_error>();
+ register_exception_translator<PyExc_OverflowError, std::underflow_error>();
+ register_exception_translator<PyExc_OverflowError, std::range_error>();
+}
+
+} } // namespace peer::util
+
+#endif /* PEER_UTIL_EXCEPTION_TRANSLATORS_HPP */
diff --git a/ecell4/egfrd/legacy/peer/util/instance_holder.hpp b/ecell4/egfrd/legacy/peer/util/instance_holder.hpp
new file mode 100644
index 0000000..6e3210f
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/util/instance_holder.hpp
@@ -0,0 +1,148 @@
+#ifndef PEER_UTIL_INSTANCE_HOLDER_HPP
+#define PEER_UTIL_INSTANCE_HOLDER_HPP
+
+#include <Python.h>
+#include <typeinfo>
+#include <boost/format.hpp>
+#include <boost/python/handle.hpp>
+
+namespace peer { namespace util {
+
+template<typename Timpl_>
+struct instance_holder
+{
+ typedef Timpl_ impl_type;
+
+ void* operator new(size_t)
+ {
+ return PyObject_New(PyObject, &__class__);
+ }
+
+ void operator delete(void* ptr)
+ {
+ reinterpret_cast<PyObject*>(ptr)->ob_type->tp_free(reinterpret_cast<PyObject*>(ptr));
+ }
+
+ Timpl_& operator()()
+ {
+ return impl_;
+ }
+
+ Timpl_ const& operator()() const
+ {
+ return impl_;
+ }
+
+ ~instance_holder()
+ {
+ reinterpret_cast<impl_type*>(impl_)->~impl_type();
+ }
+
+ template<typename Tin_place_factory>
+ instance_holder(Tin_place_factory const& inpf)
+ {
+ inpf.template apply<impl_type>(impl_);
+ }
+
+ static void __dealloc__(instance_holder* self)
+ {
+ delete self;
+ }
+
+ template<typename Tin_place_factory>
+ static PyObject* create(Tin_place_factory const& inpf)
+ {
+ return reinterpret_cast<PyObject*>(new instance_holder<impl_type>(inpf));
+ }
+
+ static PyTypeObject* __class_init__(PyObject* mod = 0)
+ {
+ using namespace boost::python;
+ if (__name__.empty())
+ {
+ std::string const name(
+ std::string("instance_holder<")
+ + typeid(impl_type).name() + ">");
+
+ __name__ = mod && PyModule_Check(mod) ?
+ extract<std::string>(object(borrowed(mod)).attr("__name__"))()
+ + "." + name: name;
+ __class__.tp_name = const_cast<char*>(__name__.c_str());
+ PyType_Ready(&__class__);
+ }
+ return &__class__;
+ }
+
+protected:
+ PyObject_VAR_HEAD
+ static PyTypeObject __class__;
+ static std::string __name__;
+ char impl_[sizeof(impl_type)];
+};
+
+template<typename Timpl_>
+std::string instance_holder<Timpl_>::__name__;
+
+template<typename Timpl_>
+PyTypeObject instance_holder<Timpl_>::__class__ = {
+ PyObject_HEAD_INIT(&PyType_Type)
+ 0, /* ob_size */
+ 0, /* tp_name */
+ sizeof(instance_holder), /* tp_basicsize */
+ 0, /* tp_itemsize */
+ /* methods */
+ (destructor)&instance_holder::__dealloc__, /* tp_dealloc */
+ 0, /* tp_print */
+ 0, /* tp_getattr */
+ 0, /* tp_setattr */
+ 0, /* tp_compare */
+ 0, /* tp_repr */
+ 0, /* tp_as_number */
+ 0, /* tp_as_sequence */
+ 0, /* tp_as_mapping */
+ 0, /* tp_hash */
+ 0, /* tp_call */
+ 0, /* tp_str */
+ PyObject_GenericGetAttr, /* tp_getattro */
+ 0, /* tp_setattro */
+ 0, /* tp_as_buffer */
+ Py_TPFLAGS_HAVE_CLASS | Py_TPFLAGS_BASETYPE, /* tp_flags */
+ 0, /* tp_doc */
+ 0, /* tp_traverse */
+ 0, /* tp_clear */
+ 0, /* tp_richcompare */
+ 0, /* tp_weaklistoffset */
+ 0, /* tp_iter */
+ 0, /* tp_iternext */
+ 0, /* tp_methods */
+ 0, /* tp_members */
+ 0, /* tp_getset */
+ 0, /* tp_base */
+ 0, /* tp_dict */
+ 0, /* tp_descr_get */
+ 0, /* tp_descr_set */
+ 0, /* tp_dictoffset */
+ 0, /* tp_init */
+ 0, /* tp_alloc */
+ 0, /* tp_new */
+ PyObject_Del /* tp_free */
+};
+
+template<typename Timpl, typename Tin_place_factory>
+inline void install_instance_holder(PyObject* obj, Tin_place_factory const& inpf)
+{
+ instance_holder<Timpl>::__class_init__();
+
+ boost::python::handle<> holder(instance_holder<Timpl>::create(inpf));
+ if (PyObject_SetAttrString(obj, "__instance_holder__", holder.get()))
+ {
+ PyErr_Clear();
+ boost::python::handle<> repr(PyObject_Repr(obj));
+ throw std::invalid_argument(
+ (boost::format("object %s is not assignable") %
+ PyString_AS_STRING(repr.get())).str());
+ }
+}
+
+} } // namespace peer::util
+#endif /* PEER_UTIL_INSTANCE_HOLDER_HPP */
diff --git a/ecell4/egfrd/legacy/peer/util/range_from_range.hpp b/ecell4/egfrd/legacy/peer/util/range_from_range.hpp
new file mode 100644
index 0000000..3161601
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/util/range_from_range.hpp
@@ -0,0 +1,124 @@
+#ifndef PEER_UTIL_RANGE_FROM_RANGE_HPP
+#define PEER_UTIL_RANGE_FROM_RANGE_HPP
+
+#include <functional>
+#include <boost/python/object.hpp>
+#include <boost/python/exception_translator.hpp>
+#include <boost/type_traits/is_const.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/mpl/if.hpp>
+#include "utils/range.hpp"
+
+#include "peer/wrappers/iterator/stl_iterator_wrapper.hpp"
+#include "peer/wrappers/range/stl_container_wrapper.hpp"
+
+namespace peer { namespace util {
+
+namespace detail {
+ template<typename T1_, typename T2_, T1_(T2_::*Vfun_)(), typename Trcg_, bool B1_>
+ struct range_from_range_impl
+ {
+ typedef typename boost::remove_reference<T1_>::type range_type;
+ typedef typename boost::mpl::if_<
+ boost::is_const<T2_>,
+ typename boost::range_const_iterator<range_type>::type,
+ typename boost::range_iterator<range_type>::type>::type
+ result_type;
+
+ typedef peer::wrappers::stl_iterator_wrapper<result_type, boost::python::object, Trcg_> wrapper_type;
+
+ static PyObject* create_wrapper(boost::python::back_reference<T2_&> backref)
+ {
+ wrapper_type::__class_init__(typeid(result_type).name());
+ return wrapper_type::create((backref.get().*Vfun_)(),
+ backref.source());
+ };
+
+ static boost::python::object create()
+ {
+ return boost::python::make_function(&create_wrapper);
+ }
+ };
+
+ template<typename T1_, typename T2_, T1_(T2_::*Vfun_)(), typename Trcg_>
+ struct range_from_range_impl<T1_, T2_, Vfun_, Trcg_, true>
+ {
+ typedef typename boost::remove_reference<T1_>::type range_type;
+ typedef typename boost::mpl::if_<
+ boost::is_const<T2_>,
+ typename boost::range_const_iterator<range_type>::type,
+ typename boost::range_iterator<range_type>::type>::type
+ result_type;
+
+ struct holder
+ {
+ T1_ operator*() const
+ {
+ return range_;
+ };
+
+ holder(T1_ range, boost::python::object py)
+ : range_(range), py_(py) {}
+
+ T1_ range_;
+ boost::python::object py_;
+ };
+
+ typedef peer::wrappers::stl_container_wrapper<
+ range_type, holder,
+ typename boost::mpl::if_<
+ boost::is_const<T2_>,
+ peer::wrappers::default_policy_generator<peer::wrappers::default_immutable_container_wrapper_policy>,
+ peer::wrappers::default_policy_generator<peer::wrappers::default_container_wrapper_policy> >::type,
+ Trcg_> wrapper_type;
+
+ static PyObject* create_wrapper(boost::python::back_reference<T2_&> backref)
+ {
+ wrapper_type::__class_init__(typeid(result_type).name());
+ return wrapper_type::create(
+ holder(
+ (backref.get().*Vfun_)(),
+ backref.source()));
+ };
+
+ static boost::python::object create()
+ {
+ return boost::python::make_function(&create_wrapper);
+ }
+ };
+
+ template<typename T1_, typename T2_, T1_(T2_::*Vfun_)(), typename Trcg_ = boost::python::return_by_value>
+ struct range_from_range: range_from_range_impl<T1_, T2_, Vfun_, Trcg_, check_range_iterator_category<typename boost::remove_reference<T1_>::type, boost::random_access_traversal_tag>::value> {};
+
+} // namespace detail
+
+template<typename T1_, typename T2_, T1_(T2_::*Vfun_)() const>
+inline boost::python::object range_from_range()
+{
+ return detail::range_from_range<T1_, const T2_, Vfun_>::create();
+}
+
+template<typename T1_, typename T2_, T1_(T2_::*Vfun_)()>
+inline boost::python::object range_from_range()
+{
+ return detail::range_from_range<T1_, T2_, Vfun_>::create();
+}
+
+template<typename T1_, typename T2_, T1_(T2_::*Vfun_)() const, typename Tpol_>
+inline boost::python::object range_from_range()
+{
+ return detail::range_from_range<T1_, const T2_, Vfun_, Tpol_>::create();
+}
+
+template<typename T1_, typename T2_, T1_(T2_::*Vfun_)(), typename Tpol_>
+inline boost::python::object range_from_range()
+{
+ return detail::range_from_range<T1_, T2_, Vfun_, Tpol_>::create();
+}
+
+} } // namespace peer::util
+
+#endif /* PEER_UTIL_RANGE_FROM_RANGE_HPP */
diff --git a/ecell4/egfrd/legacy/peer/util/reference_accessor_wrapper.hpp b/ecell4/egfrd/legacy/peer/util/reference_accessor_wrapper.hpp
new file mode 100644
index 0000000..e556095
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/util/reference_accessor_wrapper.hpp
@@ -0,0 +1,24 @@
+#ifndef PEER_UTIL_REFERENCE_ACCESSOR_WRAPPER
+#define PEER_UTIL_REFERENCE_ACCESSOR_WRAPPER
+
+namespace peer { namespace util {
+
+template<typename T_, typename Tval_,
+ Tval_ const&(T_::*Vgetter_)() const,
+ Tval_ &(T_::*Vsetter_)()>
+struct reference_accessor_wrapper
+{
+ static Tval_ const& get(T_ const& impl)
+ {
+ return (impl.*Vgetter_)();
+ }
+
+ static void set(T_& impl, Tval_ const& v)
+ {
+ (impl.*Vsetter_)() = v;
+ }
+};
+
+} } //namespace peer::util
+
+#endif /* PEER_UTIL_REFERENCE_ACCESSOR_WRAPPER */
diff --git a/ecell4/egfrd/legacy/peer/util/shared_const_ptr.hpp b/ecell4/egfrd/legacy/peer/util/shared_const_ptr.hpp
new file mode 100644
index 0000000..b06f07c
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/util/shared_const_ptr.hpp
@@ -0,0 +1,76 @@
+#ifndef PEER_UTIL_SHARED_CONST_PTR
+#define PEER_UTIL_SHARED_CONST_PTR
+
+#include "peer/util/to_native_converter.hpp"
+#include <boost/python/converter/shared_ptr_from_python.hpp>
+// stolen from <boost/python/converter/shared_ptr_from_python>
+
+namespace peer { namespace util {
+
+namespace detail {
+
+template<typename T_>
+struct shared_const_ptr_from_python
+{
+ static PyTypeObject const* expected_pytype()
+ {
+ return boost::python::converter::expected_from_python_type_direct<T_ const>::get_pytype();
+ }
+
+ static void* convertible(PyObject* p)
+ {
+ if (p == Py_None)
+ return p;
+
+ return boost::python::converter::get_lvalue_from_python(p, boost::python::converter::registered<T_>::converters);
+ }
+
+ static void construct(PyObject* source, boost::python::converter::rvalue_from_python_stage1_data* data)
+ {
+ void* const storage = ((boost::python::converter::rvalue_from_python_storage<boost::shared_ptr<T_ const> >*)data)->storage.bytes;
+ // Deal with the "None" case.
+ if (data->convertible == source)
+ new (storage) boost::shared_ptr<T_ const>();
+ else
+ {
+ boost::shared_ptr<void> hold_convertible_ref_count(
+ (void*)0, boost::python::converter::shared_ptr_deleter(boost::python::handle<>(boost::python::borrowed(source))) );
+ // use aliasing constructor
+ new (storage) boost::shared_ptr<T_ const>(
+ hold_convertible_ref_count,
+ static_cast<T_ const*>(data->convertible));
+ }
+
+ data->convertible = storage;
+ }
+};
+
+template<typename T_>
+struct shared_const_ptr_to_python
+{
+ static PyObject* convert(boost::shared_ptr<T_ const> const& value)
+ {
+ return boost::python::incref(boost::python::object(boost::const_pointer_cast<T_, T_ const>(value)).ptr());
+ }
+};
+
+
+} // namespace detail
+
+template<typename T>
+void register_shared_const_ptr_from_python()
+{
+ peer::util::to_native_converter<boost::shared_ptr<T const>,
+ detail::shared_const_ptr_from_python<T> >();
+}
+
+template<typename T>
+void register_shared_const_ptr_to_python()
+{
+ boost::python::to_python_converter<boost::shared_ptr<T const>,
+ detail::shared_const_ptr_to_python<T> >();
+}
+
+} }
+
+#endif /* PEER_UTIL_SHARED_CONST_PTR */
diff --git a/ecell4/egfrd/legacy/peer/util/to_native_converter.hpp b/ecell4/egfrd/legacy/peer/util/to_native_converter.hpp
new file mode 100644
index 0000000..6d9f17c
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/util/to_native_converter.hpp
@@ -0,0 +1,30 @@
+#ifndef PEER_UTIL_TO_NATIVE_CONVERTER_HPP
+#define PEER_UTIL_TO_NATIVE_CONVERTER_HPP
+
+#include <boost/python.hpp>
+
+namespace peer { namespace util {
+
+template<typename Tnative_, typename Tconverter_>
+inline void to_native_converter()
+{
+ boost::python::converter::registry::push_back(
+ &Tconverter_::convertible,
+ reinterpret_cast<
+ boost::python::converter::constructor_function>(
+ &Tconverter_::construct),
+ boost::python::type_id<Tnative_>());
+}
+
+template<typename Tnative_, typename Tconverter_>
+inline void to_native_lvalue_converter()
+{
+ boost::python::converter::registry::insert(
+ &Tconverter_::convert,
+ boost::python::type_id<Tnative_>(),
+ &Tconverter_::expected_pytype);
+}
+
+} } // namespace peer::util
+
+#endif /* PEER_UTIL_TO_NATIVE_CONVERTER_HPP */
diff --git a/ecell4/egfrd/legacy/peer/util/to_python_converter_fun.hpp b/ecell4/egfrd/legacy/peer/util/to_python_converter_fun.hpp
new file mode 100644
index 0000000..d0a84da
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/util/to_python_converter_fun.hpp
@@ -0,0 +1,24 @@
+#ifndef PEER_UTIL_TO_PYTHON_CONVERTER_FUN_HPP
+#define PEER_UTIL_TO_PYTHON_CONVERTER_FUN_HPP
+
+#include <functional>
+#include <boost/python.hpp>
+
+namespace peer { namespace util {
+
+template<typename T_>
+struct to_python_converter_fun
+ : public std::unary_function<T_, boost::python::object>
+{
+ typedef T_ argument_type;
+ typedef boost::python::object result_type;
+
+ result_type operator()(argument_type const& src) const
+ {
+ return boost::python::object(src);
+ }
+};
+
+} } // namespace peer::util
+
+#endif /* PEER_UTIL_TO_PYTHON_CONVERTER_FUN_HPP */
diff --git a/ecell4/egfrd/legacy/peer/utils.hpp b/ecell4/egfrd/legacy/peer/utils.hpp
new file mode 100644
index 0000000..5e335b7
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/utils.hpp
@@ -0,0 +1,9 @@
+#ifndef PEER_UTILS_HPP
+#define PEER_UTILS_HPP
+#include "peer/util/exception_translators.hpp"
+#include "peer/util/range_from_range.hpp"
+#include "peer/util/reference_accessor_wrapper.hpp"
+#include "peer/util/to_python_converter_fun.hpp"
+#include "peer/util/to_native_converter.hpp"
+#include "peer/util/instance_holder.hpp"
+#endif /*PEER_UTILS_HPP */
diff --git a/ecell4/egfrd/legacy/peer/wrappers/exception/exception_wrapper.hpp b/ecell4/egfrd/legacy/peer/wrappers/exception/exception_wrapper.hpp
new file mode 100644
index 0000000..0e1a7a3
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/wrappers/exception/exception_wrapper.hpp
@@ -0,0 +1,223 @@
+#ifndef PEER_EXCEPTION_HPP
+#define PEER_EXCEPTION_HPP
+
+#include <stdexcept>
+#include <string>
+#include <boost/python.hpp>
+#include <Python.h>
+#include <pyerrors.h>
+
+namespace peer { namespace wrappers {
+
+template<PyObject** Vpytype_object_>
+struct py_exc_traits
+{
+ struct unsupported_python_exception_type;
+ enum { DUMMY = sizeof(unsupported_python_exception_type) };
+};
+
+#define SPECIALIZE_PYEXC_TRAITS(PTR, TYPE) \
+template<> \
+struct py_exc_traits<&PyExc_##PTR> \
+{ \
+ typedef TYPE type; \
+ static PyTypeObject* pytype_object; \
+}; \
+\
+PyTypeObject* py_exc_traits<&PyExc_##PTR>::pytype_object = reinterpret_cast<PyTypeObject*>(PyExc_##PTR);
+
+#ifdef HAVE_PYBASEEXCEPTIONOBJECT
+#define PYEXC_DICT_MEMBER_NAME dict
+SPECIALIZE_PYEXC_TRAITS(BaseException, PyBaseExceptionObject)
+SPECIALIZE_PYEXC_TRAITS(Exception, PyBaseExceptionObject)
+SPECIALIZE_PYEXC_TRAITS(StandardError, PyBaseExceptionObject)
+SPECIALIZE_PYEXC_TRAITS(LookupError, PyBaseExceptionObject)
+SPECIALIZE_PYEXC_TRAITS(RuntimeError, PyBaseExceptionObject)
+#else
+#define PYEXC_DICT_MEMBER_NAME in_dict
+SPECIALIZE_PYEXC_TRAITS(Exception, PyInstanceObject)
+SPECIALIZE_PYEXC_TRAITS(StandardError, PyInstanceObject)
+SPECIALIZE_PYEXC_TRAITS(LookupError, PyInstanceObject)
+SPECIALIZE_PYEXC_TRAITS(RuntimeError, PyInstanceObject)
+#endif
+
+#undef SPECIALIZE_PYEXC_TRAITS
+
+template<typename Texc_, typename TbaseTraits_ = py_exc_traits<&PyExc_StandardError> >
+class exception_wrapper: TbaseTraits_::type
+{
+public:
+ typedef Texc_ wrapped_type;
+ typedef typename TbaseTraits_::type base_type;
+ typedef TbaseTraits_ base_traits;
+public:
+ void* operator new(size_t)
+ {
+ return (*base_traits::pytype_object->tp_new)(&__class__, NULL, NULL);
+ }
+
+ void operator delete(void* ptr)
+ {
+ _PyObject_GC_UNTRACK(ptr);
+ reinterpret_cast<PyObject*>(ptr)->ob_type->tp_free(reinterpret_cast<PyObject*>(ptr));
+ }
+
+ static PyObject* create(wrapped_type const& exc)
+ {
+ return reinterpret_cast<PyObject*>(new exception_wrapper(exc));
+ }
+
+ exception_wrapper(Texc_ const& impl): impl_(impl) {}
+
+ ~exception_wrapper()
+ {
+ __clear__(reinterpret_cast<PyObject*>(this));
+ }
+
+ static int __clear__(PyObject* _self)
+ {
+#ifndef HAVE_PYBASEEXCEPTIONOBJECT
+ boost::python::decref(reinterpret_cast<exception_wrapper*>(_self)->message);
+#endif
+ base_traits::pytype_object->tp_clear(_self);
+ return 0;
+ }
+
+ static int __init__(PyObject* _self, PyObject* args, PyObject *kwargs)
+ {
+ exception_wrapper* self = reinterpret_cast<exception_wrapper*>(_self);
+ boost::python::tuple t(boost::python::make_tuple(self->impl_.what()));
+ if ((*base_traits::pytype_object->tp_init)(_self, t.ptr(), NULL) == -1)
+ {
+ throw std::runtime_error("Failed to initialize the base class");
+ }
+
+ self->message = boost::python::incref(
+ static_cast<boost::python::object>(t[0]).ptr());
+
+ return 0;
+ }
+
+ static PyObject* __get_message__(exception_wrapper* self)
+ {
+ return self->message;
+ }
+
+ static void translate_exception(wrapped_type const& type)
+ {
+ PyErr_SetObject(reinterpret_cast<PyObject*>(&exception_wrapper::__class__), create(type));
+ }
+
+ static PyTypeObject* __class_init__(const char* name, PyObject* mod)
+ {
+ using namespace boost::python;
+ if (__name__.empty())
+ {
+ __name__ = mod && PyModule_Check(mod) ?
+ extract<std::string>(object(borrowed(mod)).attr("__name__"))()
+ + "." + name: std::string(name);
+ __class__.tp_name = const_cast< char* >( __name__.c_str() );
+ PyType_Ready(&__class__);
+ }
+ return &__class__;
+ }
+
+ static void __dealloc__(exception_wrapper* self)
+ {
+ delete self;
+ }
+
+ static PyObject* __new__(PyTypeObject* type, PyObject* arg, PyObject* kwarg)
+ {
+ PyErr_SetString(PyExc_RuntimeError, "This class cannot be instantiated from within a Python script");
+ return NULL;
+ }
+
+ static int __traverse__(exception_wrapper* self, visitproc visit, void *arg)
+ {
+#ifndef HAVE_PYBASEEXCEPTIONOBJECT
+ Py_VISIT(self->message);
+#endif
+ return (*base_traits::pytype_object->tp_traverse)(
+ reinterpret_cast<PyObject*>(self), visit, arg);
+ }
+
+ static void __register_class(const char* name);
+
+public:
+ static PyTypeObject __class__;
+ static PyGetSetDef __getsets__[];
+ static std::string __name__;
+ Texc_ impl_;
+#ifndef HAVE_PYBASEEXCEPTIONOBJECT
+ PyObject* message;
+#endif
+};
+
+
+template<typename Texc_, typename TbaseTraits_>
+inline void exception_wrapper<Texc_, TbaseTraits_>::__register_class(const char* name)
+{
+ using namespace boost::python;
+ PyTypeObject* klass(exception_wrapper::__class_init__(name, reinterpret_cast<PyObject*>(scope().ptr())));
+ Py_INCREF(klass);
+ scope().attr(name) = object(borrowed(reinterpret_cast<PyObject*>(klass)));
+ register_exception_translator<Texc_>(&exception_wrapper::translate_exception);
+}
+
+template<typename Texc_, typename TbaseTraits_>
+std::string exception_wrapper<Texc_, TbaseTraits_>::__name__;
+
+template<typename Texc_, typename TbaseTraits_>
+PyGetSetDef exception_wrapper<Texc_, TbaseTraits_>::__getsets__[] = {
+ { const_cast<char*>("message"), (getter)&exception_wrapper::__get_message__, NULL },
+ { NULL }
+};
+
+template<typename Texc_, typename TbaseTraits_>
+PyTypeObject exception_wrapper<Texc_, TbaseTraits_>::__class__ = {
+ PyObject_HEAD_INIT(NULL)
+ 0, /* ob_size */
+ 0, /* tp_name */
+ sizeof(exception_wrapper), /* tp_basicsize */
+ 0, /* tp_itemsize */
+ /* methods */
+ (destructor)&exception_wrapper::__dealloc__, /* tp_dealloc */
+ 0, /* tp_print */
+ 0, /* tp_getattr */
+ 0, /* tp_setattr */
+ 0, /* tp_compare */
+ 0, /* tp_repr */
+ 0, /* tp_as_number */
+ 0, /* tp_as_sequence */
+ 0, /* tp_as_mapping */
+ 0, /* tp_hash */
+ 0, /* tp_call */
+ 0, /* tp_str */
+ PyObject_GenericGetAttr, /* tp_getattro */
+ 0, /* tp_setattro */
+ 0, /* tp_as_buffer */
+ Py_TPFLAGS_DEFAULT | Py_TPFLAGS_HAVE_GC | Py_TPFLAGS_BASETYPE, /* tp_flags */
+ 0, /* tp_doc */
+ (traverseproc)&exception_wrapper::__traverse__, /* tp_traverse */
+ exception_wrapper::__clear__, /* tp_clear */
+ 0, /* tp_richcompare */
+ 0, /* tp_weaklistoffset */
+ 0, /* tp_iter */
+ 0, /* tp_iternext */
+ 0, /* tp_methods */
+ 0, /* tp_members */
+ exception_wrapper::__getsets__, /* tp_getset */
+ reinterpret_cast<PyTypeObject*>(base_traits::pytype_object), /* tp_base */
+ 0, /* tp_dict */
+ 0, /* tp_descr_get */
+ 0, /* tp_descr_set */
+ offsetof(typename exception_wrapper::base_type, PYEXC_DICT_MEMBER_NAME) /* tp_dictoffset */,
+ &exception_wrapper::__init__, /* tp_init */
+ 0, /* tp_alloc */
+ &exception_wrapper::__new__ /* tp_new */
+};
+
+} } // namespace peer::wrappers
+
+#endif /* PEER_EXCEPTION_HPP */
diff --git a/ecell4/egfrd/legacy/peer/wrappers/generator/generator_wrapper.hpp b/ecell4/egfrd/legacy/peer/wrappers/generator/generator_wrapper.hpp
new file mode 100644
index 0000000..52501b4
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/wrappers/generator/generator_wrapper.hpp
@@ -0,0 +1,177 @@
+#ifndef PEER_WRAPPERS_GENERATOR_GENERATOR_WRAPPER_HPP
+#define PEER_WRAPPERS_GENERATOR_GENERATOR_WRAPPER_HPP
+
+#include <Python.h>
+#include "generator.hpp"
+#include "peer/utils.hpp"
+
+namespace peer { namespace wrappers {
+
+template<typename Tgen_, typename Trcg_ = boost::python::return_by_value >
+class generator_wrapper
+{
+public:
+ typedef Tgen_ generator_type;
+ typedef typename Trcg_::template apply<typename generator_type::result_type>::type result_converter_type;
+
+public:
+ void* operator new(size_t)
+ {
+ PyObject* retval = PyObject_New(PyObject, &__class__);
+ return retval;
+ }
+
+ void operator delete(void* ptr)
+ {
+ reinterpret_cast<PyObject*>(ptr)->ob_type->tp_free(reinterpret_cast<PyObject*>(ptr));
+ }
+
+ Tgen_ const& ptr() const
+ {
+ return impl_;
+ }
+
+ Tgen_& ptr()
+ {
+ return impl_;
+ }
+
+ generator_wrapper(Tgen_ const& impl): impl_(impl) {}
+
+ ~generator_wrapper() {}
+
+ static PyObject* create(Tgen_ const& impl)
+ {
+ return reinterpret_cast<PyObject*>(new generator_wrapper(impl));
+ }
+
+ static void __dealloc__(generator_wrapper* self)
+ {
+ delete self;
+ }
+
+ static PyObject* next(generator_wrapper* self)
+ {
+ using namespace boost::python;
+
+ if (!valid(self->impl_))
+ {
+ PyErr_SetNone(PyExc_StopIteration);
+ return NULL;
+ }
+ return result_converter_type()(self->impl_());
+ }
+
+
+ static PyObject* __length_hint__(generator_wrapper* self)
+ {
+ try
+ {
+#ifdef HAVE_PYINT_FROMSIZE_T
+ return PyInt_FromSize_t(count(self->impl_));
+#else
+ std::size_t i(count(self->impl_));
+ if (i >= static_cast<std::size_t>(LONG_MIN) &&
+ i <= static_cast<std::size_t>(LONG_MAX))
+ {
+ return PyInt_FromLong((long)i);
+ }
+ return PyLong_FromUnsignedLongLong(i);
+#endif
+ }
+ catch (std::exception const&) {}
+
+ PyErr_SetNone(PyExc_TypeError);
+ return NULL;
+ }
+
+ static PyTypeObject* __class_init__(const char* name, PyObject* mod)
+ {
+ using namespace boost::python;
+ if (__name__.empty())
+ {
+ __name__ = mod && PyModule_Check(mod) ?
+ extract<std::string>(object(borrowed(mod)).attr("__name__"))()
+ + "." + name: std::string(name);
+ __class__.tp_name = const_cast<char*>(__name__.c_str());
+ PyType_Ready(&__class__);
+ }
+ return &__class__;
+ }
+
+ static void __register_class(const char* name);
+
+protected:
+ PyObject_VAR_HEAD
+ static PyTypeObject __class__;
+ static PyMethodDef __methods__[];
+ static std::string __name__;
+ Tgen_ impl_;
+};
+
+template<typename Tgen_, typename Trcg_>
+inline void generator_wrapper<Tgen_, Trcg_>::__register_class(const char* name)
+{
+ using namespace boost::python;
+ PyTypeObject* klass(generator_wrapper::__class_init__(name, reinterpret_cast<PyObject*>(scope().ptr())));
+ Py_INCREF(klass);
+ scope().attr(name) = object(borrowed(reinterpret_cast<PyObject*>(klass)));
+}
+
+template<typename Tgen_, typename Trcg_>
+std::string generator_wrapper<Tgen_, Trcg_>::__name__;
+
+template<typename Tgen_, typename Trcg_>
+PyMethodDef generator_wrapper<Tgen_, Trcg_>::__methods__[] = {
+ { "__length_hint__", (PyCFunction)generator_wrapper::__length_hint__, METH_NOARGS, "" },
+ { NULL, NULL }
+};
+
+template<typename Tgen_, typename Trcg_>
+PyTypeObject generator_wrapper<Tgen_, Trcg_>::__class__ = {
+ PyObject_HEAD_INIT(&PyType_Type)
+ 0, /* ob_size */
+ 0, /* tp_name */
+ sizeof(generator_wrapper), /* tp_basicsize */
+ 0, /* tp_itemsize */
+ /* methods */
+ (destructor)&generator_wrapper::__dealloc__, /* tp_dealloc */
+ 0, /* tp_print */
+ 0, /* tp_getattr */
+ 0, /* tp_setattr */
+ 0, /* tp_compare */
+ 0, /* tp_repr */
+ 0, /* tp_as_number */
+ 0, /* tp_as_sequence */
+ 0, /* tp_as_mapping */
+ 0, /* tp_hash */
+ 0, /* tp_call */
+ 0, /* tp_str */
+ PyObject_GenericGetAttr, /* tp_getattro */
+ 0, /* tp_setattro */
+ 0, /* tp_as_buffer */
+ Py_TPFLAGS_HAVE_CLASS | Py_TPFLAGS_BASETYPE | Py_TPFLAGS_HAVE_ITER, /* tp_flags */
+ 0, /* tp_doc */
+ 0, /* tp_traverse */
+ 0, /* tp_clear */
+ 0, /* tp_richcompare */
+ 0, /* tp_weaklistoffset */
+ PyObject_SelfIter, /* tp_iter */
+ (iternextfunc)&generator_wrapper::next, /* tp_iternext */
+ generator_wrapper::__methods__, /* tp_methods */
+ 0, /* tp_members */
+ 0, /* tp_getset */
+ 0, /* tp_base */
+ 0, /* tp_dict */
+ 0, /* tp_descr_get */
+ 0, /* tp_descr_set */
+ 0, /* tp_dictoffset */
+ 0, /* tp_init */
+ 0, /* tp_alloc */
+ 0, /* tp_new */
+ PyObject_Del /* tp_free */
+};
+
+} } // namespace peer::util
+
+#endif /* PEER_WRAPPERS_GENERATOR_GENERATOR_WRAPPER_HPP */
diff --git a/ecell4/egfrd/legacy/peer/wrappers/generator/pyiterator_generator.hpp b/ecell4/egfrd/legacy/peer/wrappers/generator/pyiterator_generator.hpp
new file mode 100644
index 0000000..1c48802
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/wrappers/generator/pyiterator_generator.hpp
@@ -0,0 +1,73 @@
+#ifndef OBJECTMATRIX_PEER_RANGE_CONVERTERS_HPP
+#define OBJECTMATRIX_PEER_RANGE_CONVERTERS_HPP
+
+#include <boost/python.hpp>
+#include "generator.hpp"
+
+namespace peer { namespace wrappers {
+
+template<typename Tvalue_>
+class pyiterator_generator: public abstract_limited_generator<Tvalue_>
+{
+public:
+ typedef Tvalue_ value_type;
+
+public:
+ pyiterator_generator(boost::python::handle<> iter)
+ : iter_(iter), advanced_(false) {}
+
+ virtual ~pyiterator_generator() {}
+
+ virtual bool valid() const
+ {
+ const_cast<pyiterator_generator*>(this)->fetch();
+ return last_;
+ }
+
+ virtual value_type operator()()
+ {
+ fetch();
+ if (!last_)
+ {
+ return value_type();
+ }
+ advanced_ = false;
+ return boost::python::extract<value_type>(last_.get())();
+ }
+
+ bool operator==(pyiterator_generator const& rhs) const
+ {
+ return (!last_ && !rhs.last_) || iter_ == rhs.iter_;
+ }
+
+private:
+ void fetch()
+ {
+ if (iter_ && !advanced_)
+ {
+ last_ = boost::python::handle<>(
+ boost::python::allow_null(
+ PyIter_Next(iter_.get())));
+ if (!last_)
+ {
+ iter_.reset();
+ }
+ advanced_ = true;
+ }
+ }
+
+protected:
+ boost::python::handle<> iter_;
+ bool advanced_;
+ boost::python::handle<> last_;
+};
+
+} } // namespace peer::wrappers
+
+template<typename Tvalue>
+inline bool valid(peer::wrappers::pyiterator_generator<Tvalue> const& gen)
+{
+ return gen.valid();
+}
+
+#endif /* OBJECTMATRIX_PEER_RANGE_CONVERTERS_HPP */
diff --git a/ecell4/egfrd/legacy/peer/wrappers/iterator/pyseq_iterator.hpp b/ecell4/egfrd/legacy/peer/wrappers/iterator/pyseq_iterator.hpp
new file mode 100644
index 0000000..b47335d
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/wrappers/iterator/pyseq_iterator.hpp
@@ -0,0 +1,60 @@
+#ifndef PEER_WRAPPERS_ITERATOR_PYSEQ_ITERATOR_HPP
+#define PEER_WRAPPERS_ITERATOR_PYSEQ_ITERATOR_HPP
+
+#include <boost/python.hpp>
+#include <boost/iterator/iterator_facade.hpp>
+
+template<typename Tvalue_>
+class pyseq_iterator
+ : public boost::iterator_facade<
+ pyseq_iterator<Tvalue_>, Tvalue_,
+ boost::random_access_traversal_tag,
+ Tvalue_,
+ Py_ssize_t>
+{
+public:
+ typedef Py_ssize_t difference_type;
+ typedef Tvalue_ reference;
+
+public:
+ pyseq_iterator(boost::python::object seq, difference_type idx = 0)
+ : seq_(seq), idx_(idx) {}
+
+ reference dereference() const
+ {
+ return boost::python::extract<Tvalue_>(
+ boost::python::handle<>(
+ PySequence_GetItem(seq_.ptr(), idx_)).get())();
+ }
+
+ bool equal(pyseq_iterator const& rhs) const
+ {
+ return seq_ == rhs.seq_ && idx_ == rhs.idx_;
+ }
+
+ void increment()
+ {
+ ++idx_;
+ }
+
+ void decrement()
+ {
+ --idx_;
+ }
+
+ void advance(difference_type n)
+ {
+ idx_ += n;
+ }
+
+ difference_type distance_to(pyseq_iterator const& rhs) const
+ {
+ return rhs.idx_ - idx_;
+ }
+
+protected:
+ boost::python::object seq_;
+ difference_type idx_;
+};
+
+#endif /* PEER_WRAPPERS_ITERATOR_PYSEQ_ITERATOR_HPP */
diff --git a/ecell4/egfrd/legacy/peer/wrappers/iterator/stl_iterator_wrapper.hpp b/ecell4/egfrd/legacy/peer/wrappers/iterator/stl_iterator_wrapper.hpp
new file mode 100644
index 0000000..5380e2b
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/wrappers/iterator/stl_iterator_wrapper.hpp
@@ -0,0 +1,159 @@
+#ifndef PEER_WRAPPERS_ITERATOR_STL_ITERATOR_WRAPPER_HPP
+#define PEER_WRAPPERS_ITERATOR_STL_ITERATOR_WRAPPER_HPP
+
+#include <boost/python.hpp>
+#include <boost/iterator/iterator_traits.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+
+namespace peer { namespace wrappers {
+
+template<typename Titer_, typename Tholder_ = void*, typename Trcg_ = boost::python::return_by_value>
+class stl_iterator_wrapper
+{
+ typedef typename boost::iterator_reference<Titer_>::type iterator_reference;
+ typedef typename Trcg_::template apply<iterator_reference>::type result_converter_type;
+
+protected:
+ PyObject_VAR_HEAD
+ Titer_ i_;
+ Titer_ end_;
+ Tholder_ holder_;
+
+public:
+ static PyTypeObject __class__;
+ static std::string __name__;
+
+public:
+ void* operator new(size_t)
+ {
+ return PyObject_New(stl_iterator_wrapper, &__class__);
+ }
+
+ void operator delete(void* ptr)
+ {
+ reinterpret_cast<PyObject*>(ptr)->ob_type->tp_free(reinterpret_cast< PyObject*>(ptr));
+ }
+
+ template<typename Trange>
+ stl_iterator_wrapper(Trange const& range, Tholder_ holder = Tholder_())
+ : i_(boost::begin(range)), end_(boost::end(range)), holder_(holder) {}
+
+ template<typename Titer>
+ stl_iterator_wrapper(Titer const& begin, Titer const& end, Tholder_ holder = Tholder_())
+ : i_(begin), end_(end), holder_(holder) {}
+
+ ~stl_iterator_wrapper()
+ {
+ }
+
+public:
+ static PyTypeObject* __class_init__(const char* name, PyObject* mod = 0)
+ {
+ using namespace boost::python;
+ if (__name__.empty())
+ {
+ __name__ = mod && PyModule_Check(mod) ?
+ extract<std::string>(object(borrowed(mod)).attr("__name__"))()
+ + "." + name: std::string(name);
+ __class__.tp_name = const_cast<char*>(__name__.c_str());
+ PyType_Ready(&__class__);
+ }
+ return &__class__;
+ }
+
+ static void __register_class(char const* name)
+ {
+ using namespace boost::python;
+ PyTypeObject* klass(stl_iterator_wrapper::__class_init__(name, reinterpret_cast<PyObject*>(scope().ptr())));
+ Py_INCREF(klass);
+ scope().attr(name) = object(borrowed(reinterpret_cast<PyObject*>(klass)));
+ }
+
+ template<typename Trange>
+ static PyObject* create(Trange const& range, Tholder_ holder = Tholder_())
+ {
+ return reinterpret_cast<PyObject*>(new stl_iterator_wrapper(range, holder));
+ }
+
+ static void __dealloc__(stl_iterator_wrapper* self)
+ {
+ delete self;
+ }
+
+ static PyObject* __next__(stl_iterator_wrapper* self)
+ {
+ if (self->i_ == self->end_)
+ return NULL;
+
+ try
+ {
+ return result_converter_type()(*self->i_ ++);
+ }
+ catch (boost::python::error_already_set const&)
+ {
+ return NULL;
+ }
+ }
+};
+
+template<typename Titer_, typename Tholder_, typename Trcg_>
+std::string stl_iterator_wrapper<Titer_, Tholder_, Trcg_>::__name__;
+
+template<typename Titer_, typename Tholder_, typename Trcg_>
+PyTypeObject stl_iterator_wrapper<Titer_, Tholder_, Trcg_>::__class__ = {
+ PyObject_HEAD_INIT(&PyType_Type)
+ 0, /* ob_size */
+ 0, /* tp_name */
+ sizeof(stl_iterator_wrapper), /* tp_basicsize */
+ 0, /* tp_itemsize */
+ /* methods */
+ (destructor)&stl_iterator_wrapper::__dealloc__, /* tp_dealloc */
+ 0, /* tp_print */
+ 0, /* tp_getattr */
+ 0, /* tp_setattr */
+ 0, /* tp_compare */
+ 0, /* tp_repr */
+ 0, /* tp_as_number */
+ 0, /* tp_as_sequence */
+ 0, /* tp_as_mapping */
+ 0, /* tp_hash */
+ 0, /* tp_call */
+ 0, /* tp_str */
+ PyObject_GenericGetAttr, /* tp_getattro */
+ 0, /* tp_setattro */
+ 0, /* tp_as_buffer */
+ Py_TPFLAGS_HAVE_CLASS | Py_TPFLAGS_BASETYPE | Py_TPFLAGS_HAVE_ITER,/* tp_flags */
+ 0, /* tp_doc */
+ 0, /* tp_traverse */
+ 0, /* tp_clear */
+ 0, /* tp_richcompare */
+ 0, /* tp_weaklistoffset */
+ PyObject_SelfIter, /* tp_iter */
+ (iternextfunc)&stl_iterator_wrapper::__next__, /* tp_iternext */
+ 0, /* tp_methods */
+ 0, /* tp_members */
+ 0, /* tp_getset */
+ 0, /* tp_base */
+ 0, /* tp_dict */
+ 0, /* tp_descr_get */
+ 0, /* tp_descr_set */
+ 0, /* tp_dictoffset */
+ 0, /* tp_init */
+ 0, /* tp_alloc */
+ 0, /* tp_new */
+ PyObject_Del /* tp_free */
+};
+
+template<typename Trange, typename Tholder, typename Trcg>
+inline PyObject*
+make_stl_iterator_wrapper(Trange const& range, Tholder holder = Tholder(), Trcg const& rcg = boost::python::return_by_value())
+{
+ typedef stl_iterator_wrapper<typename boost::range_const_iterator<Trange>::type, Tholder, Trcg> wrapper_type;
+ wrapper_type::__class_init__(typeid(wrapper_type).name(), boost::python::scope().ptr());
+ return wrapper_type::create(range, holder);
+}
+
+} } // namespace peer::wrappers
+
+#endif /* PEER_WRAPPERS_ITERATOR_STL_ITERATOR_WRAPPER_HPP */
diff --git a/ecell4/egfrd/legacy/peer/wrappers/range/pyiterable_range.hpp b/ecell4/egfrd/legacy/peer/wrappers/range/pyiterable_range.hpp
new file mode 100644
index 0000000..78c9121
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/wrappers/range/pyiterable_range.hpp
@@ -0,0 +1,103 @@
+#ifndef PEER_WRAPPERS_PYITERABLE_RANGE_HPP
+#define PEER_WRAPPERS_PYITERABLE_RANGE_HPP
+
+#include <boost/python.hpp>
+#include <boost/optional.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/difference_type.hpp>
+#include <boost/mpl/bool.hpp>
+#include "generator.hpp"
+#include "utils/range.hpp"
+
+#include "peer/wrappers/generator/pyiterator_generator.hpp"
+
+namespace peer { namespace wrappers {
+
+template<typename Tvalue_>
+struct pyiterable_range
+{
+ typedef pyiterator_generator<Tvalue_> generator_type;
+
+ struct generator_holder
+ {
+ bool operator==(generator_holder const& rhs) const
+ {
+ return impl_ == rhs.impl_;
+ }
+
+ operator bool() const
+ {
+ return impl_.is_initialized();
+ }
+
+ generator_type* operator->() const
+ {
+ return boost::get_pointer(impl_);
+ }
+
+ generator_type& operator*() const
+ {
+ return boost::get(impl_);
+ }
+
+ generator_holder(generator_type const& impl): impl_(impl) {}
+
+ generator_holder(): impl_() {}
+
+ mutable boost::optional<generator_type> impl_;
+ };
+
+ typedef generator_iterator<generator_type, generator_holder> iterator;
+ typedef typename boost::remove_reference<
+ typename generator_type::result_type> value_type;
+ typedef typename generator_type::result_type reference;
+ typedef iterator const_iterator;
+
+ pyiterable_range(boost::python::object obj): obj_(obj) {}
+
+ std::size_t size() const
+ {
+ return PyObject_Size(obj_.ptr());
+ }
+
+ iterator begin() const
+ {
+ return iterator(generator_holder(generator_type(
+ boost::python::handle<>(PyObject_GetIter(obj_.ptr())))));
+ }
+
+ iterator end() const
+ {
+ return iterator();
+ }
+
+protected:
+ boost::python::object obj_;
+};
+
+} } // namespace peer::wrappers
+
+template<typename Tvalue_>
+struct range_size<peer::wrappers::pyiterable_range<Tvalue_> >
+{
+ typedef std::size_t type;
+};
+
+template<typename Tvalue_>
+struct range_size_retriever<peer::wrappers::pyiterable_range<Tvalue_> >
+{
+ typedef peer::wrappers::pyiterable_range<Tvalue_> argument_type;
+ typedef typename range_size<argument_type>::type result_type;
+
+ result_type operator()(argument_type const& range) const
+ {
+ return range.size();
+ }
+};
+
+template<typename Tvalue_>
+struct is_sized<peer::wrappers::pyiterable_range<Tvalue_> >: public boost::mpl::true_
+{
+};
+
+#endif /* PEER_WRAPPERS_PYITERABLE_RANGE_HPP */
diff --git a/ecell4/egfrd/legacy/peer/wrappers/range/stl_container_wrapper.hpp b/ecell4/egfrd/legacy/peer/wrappers/range/stl_container_wrapper.hpp
new file mode 100644
index 0000000..abc4783
--- /dev/null
+++ b/ecell4/egfrd/legacy/peer/wrappers/range/stl_container_wrapper.hpp
@@ -0,0 +1,317 @@
+#ifndef PEER_WRAPPERS_RANGE_STL_CONTAINER_WRAPPER_HPP
+#define PEER_WRAPPERS_RANGE_STL_CONTAINER_WRAPPER_HPP
+
+#include <boost/python.hpp>
+
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/size_type.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/reference.hpp>
+#include <boost/range/const_iterator.hpp>
+
+#include "peer/wrappers/iterator/stl_iterator_wrapper.hpp"
+
+namespace peer { namespace wrappers {
+
+template<typename T_>
+struct default_immutable_container_wrapper_policy
+{
+ typedef typename boost::range_size<T_>::type size_type;
+ typedef typename boost::range_value<T_>::type value_type;
+ typedef value_type const& reference;
+ typedef value_type const& const_reference;
+ typedef typename boost::range_const_iterator<T_>::type iterator;
+ typedef typename boost::range_const_iterator<T_>::type const_iterator;
+
+ static size_type size(T_ const& c)
+ {
+ return boost::size(c);
+ }
+
+ static void set(T_ const&, size_type, const_reference)
+ {
+ PyErr_SetString(PyExc_RuntimeError, "object is immutable");
+ boost::python::throw_error_already_set();
+ }
+
+ static const_reference get(T_ const& c, size_type i)
+ {
+ return c[i];
+ }
+
+ static const_iterator begin(T_ const& c)
+ {
+ return boost::begin(c);
+ }
+
+ static const_iterator end(T_ const& c)
+ {
+ return boost::end(c);
+ }
+};
+
+template<typename T_>
+struct default_container_wrapper_policy
+{
+ typedef typename boost::range_size<T_>::type size_type;
+ typedef typename boost::range_value<T_>::type value_type;
+ typedef value_type const& reference;
+ typedef value_type const& const_reference;
+ typedef typename boost::range_const_iterator<T_>::type iterator;
+ typedef typename boost::range_const_iterator<T_>::type const_iterator;
+
+ static size_type size(T_ const& c)
+ {
+ return boost::size(c);
+ }
+
+ static void set(T_& c, size_type i, const_reference v)
+ {
+ c[i] = v;
+ }
+
+ static reference get(T_ const& c, size_type i)
+ {
+ return c[i];
+ }
+
+ static iterator begin(T_ const& c)
+ {
+ return boost::begin(c);
+ }
+
+ static iterator end(T_ const& c)
+ {
+ return boost::end(c);
+ }
+};
+
+template<template<typename> class TTpolicy_>
+struct default_policy_generator
+{
+ template<typename T_>
+ struct apply
+ {
+ typedef TTpolicy_<T_> type;
+ };
+};
+
+template<typename Timpl_, typename Tholder_, typename Tpolgen_ = default_policy_generator<default_container_wrapper_policy>, typename Trcg_ = boost::python::return_by_value>
+class stl_container_wrapper
+{
+private:
+ typedef Timpl_ impl_type;
+ typedef typename Tpolgen_::template apply<Timpl_>::type policy_type;
+ typedef stl_iterator_wrapper<
+ typename policy_type::const_iterator,
+ boost::python::handle<>, Trcg_> iterator_wrapper_type;
+ typedef typename Trcg_::template apply<typename policy_type::reference>::type result_converter_type;
+
+protected:
+ PyObject_VAR_HEAD
+ Tholder_ impl_;
+
+public:
+ static PyTypeObject __class__;
+ static PySequenceMethods __sequence_methods__;
+ static std::string __name__;
+
+public:
+ void* operator new(size_t)
+ {
+ return PyObject_New(stl_container_wrapper, &__class__);
+ }
+
+ void operator delete(void* ptr)
+ {
+ reinterpret_cast<PyObject*>(ptr)->ob_type->tp_free(reinterpret_cast< PyObject*>(ptr));
+ }
+
+ Tholder_ const& ptr() const
+ {
+ return impl_;
+ }
+
+ Tholder_& ptr()
+ {
+ return impl_;
+ }
+
+ // stl_container_wrapper(Tholder_ const& impl): impl_(impl) {}
+
+ stl_container_wrapper(Tholder_ impl): impl_(impl) {}
+
+ ~stl_container_wrapper()
+ {
+ }
+
+public:
+ static Py_ssize_t __sq_len__(stl_container_wrapper const* self)
+ {
+ return policy_type::size(*self->impl_);
+ }
+
+ static PyObject* __sq_item__(stl_container_wrapper const* self, Py_ssize_t idx)
+ {
+ if (idx < 0)
+ {
+ idx += policy_type::size(*self->impl_);
+ }
+ if (idx < 0 || idx >= static_cast<Py_ssize_t>(policy_type::size(*self->impl_)))
+ {
+ PyErr_Format(PyExc_IndexError, "index out of range: %zd", idx);
+ return NULL;
+ }
+ try
+ {
+ return result_converter_type()(policy_type::get(*self->impl_, idx));
+ }
+ catch (boost::python::error_already_set const&)
+ {
+ }
+ return NULL;
+ }
+
+ static int __sq_ass_item__(stl_container_wrapper* self, Py_ssize_t idx, PyObject *val)
+ {
+ if (idx < 0 || idx >= static_cast<Py_ssize_t>(policy_type::size(*self->impl_)))
+ {
+ PyErr_Format(PyExc_IndexError, "index out of range: %zd", idx);
+ return -1;
+ }
+
+ try
+ {
+ policy_type::set(*self->impl_, idx, boost::python::extract<typename policy_type::value_type>(val)());
+ }
+ catch (boost::python::error_already_set const&)
+ {
+ return NULL;
+ }
+ return 0;
+ }
+
+ static int __sq_contains__(stl_container_wrapper const* self, PyObject *val)
+ {
+ boost::python::extract<typename policy_type::value_type> _val(val);
+ if (!_val.check())
+ {
+ return 0;
+ }
+
+ typename policy_type::const_iterator e(policy_type::end(static_cast<impl_type const&>(*self->impl_)));
+ return e != std::find(policy_type::begin(static_cast<impl_type const&>(*self->impl_)), e, _val());
+ }
+
+ static PyObject* __iter__(stl_container_wrapper const* self)
+ {
+ return iterator_wrapper_type::create(*self->impl_,
+ boost::python::handle<>(boost::python::borrowed(
+ const_cast<PyObject*>(
+ reinterpret_cast<PyObject const*>(self)))));
+ }
+
+ static PyTypeObject* __class_init__(const char* name, PyObject* mod = 0)
+ {
+ using namespace boost::python;
+ iterator_wrapper_type::__class_init__(
+ (std::string(name) + ".Iterator").c_str(), mod);
+ if (__name__.empty())
+ {
+ __name__ = mod && PyModule_Check(mod) ?
+ extract<std::string>(object(borrowed(mod)).attr("__name__"))()
+ + "." + name: std::string(name);
+ __class__.tp_name = const_cast<char*>(__name__.c_str());
+ PyType_Ready(&__class__);
+ }
+ return &__class__;
+ }
+
+ static void __register_class(char const *name)
+ {
+ using namespace boost::python;
+ PyObject* mod(scope().ptr());
+ PyTypeObject* klass(stl_container_wrapper::__class_init__(name, mod));
+ Py_INCREF(klass);
+ scope().attr(name) = object(borrowed(reinterpret_cast<PyObject*>(klass)));
+ }
+
+ static PyObject* create(Tholder_ impl)
+ {
+ return reinterpret_cast<PyObject*>(new stl_container_wrapper(impl));
+ }
+
+ static void __dealloc__(stl_container_wrapper* self)
+ {
+ delete self;
+ }
+};
+
+template<typename Timpl_, typename Tholder_, typename Tpolgen_, typename Trcg_>
+PySequenceMethods stl_container_wrapper<Timpl_, Tholder_, Tpolgen_, Trcg_>::__sequence_methods__ = {
+ (lenfunc) &stl_container_wrapper::__sq_len__, /* sq_length */
+ (binaryfunc) 0, /* sq_concat */
+ (ssizeargfunc) 0, /* sq_repeat */
+ (ssizeargfunc) &stl_container_wrapper::__sq_item__, /* sq_item */
+ (ssizessizeargfunc) 0, /* sq_slice */
+ (ssizeobjargproc) &stl_container_wrapper::__sq_ass_item__, /* sq_ass_item */
+ (ssizessizeobjargproc) 0, /* sq_ass_slice */
+ (objobjproc) &stl_container_wrapper::__sq_contains__, /* sq_contains */
+ (binaryfunc) 0, /* sq_inplace_concat */
+ (ssizeargfunc) 0, /* sq_inplace_repeat */
+};
+
+template<typename Titer_, typename Tholder_, typename Tpolgen_, typename Trcg_>
+std::string stl_container_wrapper<Titer_, Tholder_, Tpolgen_, Trcg_>::__name__;
+
+template<typename Titer_, typename Tholder_, typename Tpolgen_, typename Trcg_>
+PyTypeObject stl_container_wrapper<Titer_, Tholder_, Tpolgen_, Trcg_>::__class__ = {
+ PyObject_HEAD_INIT(&PyType_Type)
+ 0, /* ob_size */
+ 0, /* tp_name */
+ sizeof(stl_container_wrapper), /* tp_basicsize */
+ 0, /* tp_itemsize */
+ /* methods */
+ (destructor)&stl_container_wrapper::__dealloc__, /* tp_dealloc */
+ 0, /* tp_print */
+ 0, /* tp_getattr */
+ 0, /* tp_setattr */
+ 0, /* tp_compare */
+ 0, /* tp_repr */
+ 0, /* tp_as_number */
+ &stl_container_wrapper::__sequence_methods__, /* tp_as_sequence */
+ 0, /* tp_as_mapping */
+ 0, /* tp_hash */
+ 0, /* tp_call */
+ 0, /* tp_str */
+ PyObject_GenericGetAttr, /* tp_getattro */
+ 0, /* tp_setattro */
+ 0, /* tp_as_buffer */
+ Py_TPFLAGS_HAVE_CLASS | Py_TPFLAGS_BASETYPE | Py_TPFLAGS_HAVE_ITER, /* tp_flags */
+ 0, /* tp_doc */
+ 0, /* tp_traverse */
+ 0, /* tp_clear */
+ 0, /* tp_richcompare */
+ 0, /* tp_weaklistoffset */
+ (getiterfunc)&stl_container_wrapper::__iter__, /* tp_iter */
+ 0, /* tp_iternext */
+ 0, /* tp_methods */
+ 0, /* tp_members */
+ 0, /* tp_getset */
+ 0, /* tp_base */
+ 0, /* tp_dict */
+ 0, /* tp_descr_get */
+ 0, /* tp_descr_set */
+ 0, /* tp_dictoffset */
+ 0, /* tp_init */
+ 0, /* tp_alloc */
+ 0, /* tp_new */
+ PyObject_Del /* tp_free */
+};
+
+} } // namespace peer::wrappers
+
+#endif /* PEER_WRAPPERS_RANGE_STL_CONTAINER_WRAPPER_HPP */
diff --git a/ecell4/egfrd/legacy/pyGFRD.cpp b/ecell4/egfrd/legacy/pyGFRD.cpp
new file mode 100644
index 0000000..5e8f668
--- /dev/null
+++ b/ecell4/egfrd/legacy/pyGFRD.cpp
@@ -0,0 +1,127 @@
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif /* HAVE_CONFIG_H */
+
+#include <exception>
+#include <stdexcept>
+
+//#include <gsl/gsl_math.h>
+#include <gsl/gsl_errno.h>
+
+#include <boost/lexical_cast.hpp>
+#include <boost/python.hpp>
+#include <boost/python/tuple.hpp>
+#include <boost/python/module.hpp>
+#include <boost/python/refcount.hpp>
+#include <boost/python/return_value_policy.hpp>
+#include <boost/python/reference_existing_object.hpp>
+#include <boost/python/return_by_value.hpp>
+#include <boost/python/wrapper.hpp>
+#include <boost/python/converter/object_manager.hpp>
+
+#include <numpy/arrayobject.h>
+
+#include "utils.hpp"
+#include "peer/utils.hpp"
+#include "peer/converters/tuple.hpp"
+#include "peer/numpy/wrapped_multi_array.hpp"
+#include "peer/numpy/scalar_converters.hpp"
+
+#include "binding/bd_propagator_class.hpp"
+#include "binding/binding_common.hpp"
+#include "binding/box_class.hpp"
+#include "binding/cylinder_class.hpp"
+#include "binding/domain_id_class.hpp"
+#include "binding/domain_classes.hpp"
+#include "binding/egfrd_simulator_classes.hpp"
+#include "binding/bd_simulator_classes.hpp"
+#include "binding/event_classes.hpp"
+#include "binding/exception_classes.hpp"
+#include "binding/matrix_space_classes.hpp"
+#include "binding/model_class.hpp"
+#include "binding/module_functions.hpp"
+#include "binding/multi_particle_container_class.hpp"
+#include "binding/network_rules_class.hpp"
+#include "binding/network_rules_wrapper_class.hpp"
+#include "binding/particle_class.hpp"
+#include "binding/particle_container_class.hpp"
+#include "binding/particle_id_class.hpp"
+#include "binding/particle_model_class.hpp"
+#include "binding/particle_simulator_classes.hpp"
+#include "binding/plane_class.hpp"
+#include "binding/position_converters.hpp"
+#include "binding/python_logger_classes.hpp"
+#include "binding/random_number_generator_class.hpp"
+#include "binding/volume_clearer_classes.hpp"
+#include "binding/reaction_record_classes.hpp"
+#include "binding/shape_converters.hpp"
+#include "binding/shell_classes.hpp"
+#include "binding/shell_id_class.hpp"
+#include "binding/species_id_class.hpp"
+#include "binding/species_type_class.hpp"
+#include "binding/sphere_class.hpp"
+#include "binding/structure_classes.hpp"
+#include "binding/transaction_classes.hpp"
+#include "binding/world_class.hpp"
+
+namespace b = binding;
+
+BOOST_PYTHON_MODULE(_gfrd)
+{
+ using namespace boost::python;
+
+ import_array();
+
+ // GSL error handler: is this the best place for this?
+ gsl_set_error_handler(&gsl_error_handler);
+
+ peer::util::register_std_exception_translator();
+ peer::util::register_exception_translator<PyExc_IndexError,
+ std::out_of_range>();
+
+ b::register_model_class();
+ b::register_bd_propagator_class();
+ b::register_box_class();
+ b::register_domain_id_class();
+ b::register_domain_classes();
+ b::register_exception_classes();
+ b::register_spherical_shell_container_class();
+ b::register_plane_class();
+ b::register_cylinder_class();
+ b::register_cylindrical_shell_container_class();
+ b::register_network_rules_class();
+ b::register_network_rules_wrapper_class();
+ b::register_particle_class();
+ b::register_particle_id_class();
+ b::register_particle_model_class();
+ b::register_position_converters();
+ b::register_event_class();
+ b::register_python_event_class();
+ b::register_event_scheduler_class();
+ b::register_random_number_generator_class();
+ b::register_sphere_class();
+ b::register_sphere_converters();
+ b::register_spherical_shell_class();
+ b::register_cylindrical_shell_class();
+ b::register_shell_id_class();
+ b::register_species_id_class();
+ b::register_species_type_class();
+ b::register_particle_container_class();
+ b::register_multi_particle_container_class();
+ b::register_transaction_classes();
+ b::register_world_class();
+ b::register_structure_classes();
+ b::register_module_functions();
+ b::register_volume_clearer_classes();
+ b::register_reaction_record_classes();
+ b::register_particle_simulator_classes();
+ b::register_egfrd_simulator_classes();
+ b::register_bd_simulator_classes();
+ b::register_python_logger_classes();
+
+ peer::util::register_seq_wrapped_multi_array_converter<b::Length>();
+ peer::util::register_ndarray_wrapped_multi_array_converter<b::Length, 2>();
+ peer::util::register_ndarray_wrapped_multi_array_converter<b::Length, 3>();
+
+ peer::util::register_scalar_to_native_converters();
+}
diff --git a/ecell4/egfrd/legacy/samples/bd_propagator/test1.py b/ecell4/egfrd/legacy/samples/bd_propagator/test1.py
new file mode 100644
index 0000000..be812f1
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/bd_propagator/test1.py
@@ -0,0 +1,122 @@
+import _gfrd
+import myrandom
+import vtk
+
+m = _gfrd.Model()
+S0 = m.new_species_type()
+S0['D'] = '.01'
+S0['radius'] = '.01'
+S0['surface'] = 'default'
+S1 = m.new_species_type()
+S1['D'] = '.01'
+S1['radius'] = '.01'
+S1['surface'] = 'default'
+S2 = m.new_species_type()
+S2['D'] = '.01'
+S2['radius'] = '.01'
+S2['surface'] = 'default'
+
+colors = {
+ S0.id: (1., 0., 0.),
+ S1.id: (0., 1., 0.),
+ S2.id: (1., 1., 0.),
+ }
+
+rr = _gfrd.ReactionRule((S0, S1), (S2, ))
+rr['k'] = '.01'
+m.network_rules.add_reaction_rule(rr)
+
+nrw = _gfrd.NetworkRulesWrapper(m.network_rules)
+
+w = _gfrd.World(1., 10)
+region = _gfrd._CuboidalRegion("default",
+ _gfrd.Box((.5, .5, .5), (1., 0., 0.), (0., 1., 0.), (0., 0., 1.), 1., 1., .1))
+w.add_surface(region)
+
+for s in [S0, S1, S2]:
+ w.add_species(_gfrd.SpeciesInfo(s.id, float(s['D']), float(s['radius']), s['surface']))
+
+for i in xrange(0, 300):
+ w.new_particle([S0, S1][i % 2],
+ [myrandom.uniform(), myrandom.uniform(), myrandom.uniform()])
+
+wn = vtk.vtkRenderWindow()
+int = wn.MakeRenderWindowInteractor()
+int.Initialize()
+int.SetRenderWindow(wn)
+r = vtk.vtkRenderer()
+wn.AddRenderer(r)
+
+actors = {}
+
+def create_actor(pp):
+ s = vtk.vtkSphereSource()
+ s.SetRadius(pp[1].radius)
+ s.SetCenter(pp[1].position)
+ m = vtk.vtkPolyDataMapper()
+ m.SetInput(s.GetOutput())
+ a = vtk.vtkActor()
+ a.GetProperty().SetColor(colors[pp[1].sid])
+ a.SetMapper(m)
+ r.AddActor(a)
+ actors[pp[0]] = (s, a)
+
+def update_actor(pp):
+ actors[pp[0]][0].SetCenter(pp[1].position)
+
+def remove_actor(pp):
+ r.RemoveActor(actors[pp[0]][1])
+ del actors[pp[0]]
+
+for pp in w:
+ create_actor(pp)
+
+anim = []
+
+def callback(*arg):
+ t = w.create_transaction()
+ particle_id_list = [pair[0] for pair in w]
+ propagator = _gfrd._BDPropagator(w, t, nrw, myrandom.rng, 1e-3, 100, particle_id_list)
+ propagator.propagate_all()
+ for pp in t.added_particles:
+ create_actor(pp)
+ s = vtk.vtkSphereSource()
+ s.SetCenter(pp[1].position)
+ s.SetRadius(.01)
+ m = vtk.vtkPolyDataMapper()
+ m.SetInput(s.GetOutput())
+ a = vtk.vtkActor()
+ a.GetProperty().SetColor((1., 1., 1.))
+ a.GetProperty().SetOpacity(.2)
+ a.SetMapper(m)
+ r.AddActor(a)
+ anim.append((1, s, a))
+
+ for pp in t.removed_particles:
+ remove_actor(pp)
+
+ for pp in t.modified_particles:
+ update_actor(pp)
+
+ l = len(anim)
+ j = 0
+ while j < l:
+ i, s, a = anim[j]
+ if i >= 4:
+ r.RemoveActor(a)
+ del anim[j]
+ l -= 1
+ continue
+ s.SetRadius(0.04 * i)
+ a.GetProperty().SetOpacity(.3 - .05 * i)
+ anim[j] = (i + 1, s, a)
+ j += 1
+
+ wn.Render()
+
+ del t
+
+int.CreateRepeatingTimer(100)
+int.AddObserver('TimerEvent', callback, .0)
+int.Start()
+
diff --git a/ecell4/egfrd/legacy/samples/bd_propagator/test2.py b/ecell4/egfrd/legacy/samples/bd_propagator/test2.py
new file mode 100644
index 0000000..5d37aa1
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/bd_propagator/test2.py
@@ -0,0 +1,191 @@
+import _gfrd
+import myrandom
+import vtk
+
+m = _gfrd.Model()
+S0 = m.new_species_type()
+S0['D'] = '.01'
+S0['radius'] = '.01'
+S0['surface'] = 'default'
+S1 = m.new_species_type()
+S1['D'] = '.01'
+S1['radius'] = '.01'
+S1['surface'] = 'default'
+S2 = m.new_species_type()
+S2['D'] = '.01'
+S2['radius'] = '.01'
+S2['surface'] = 'default'
+
+colors = {
+ S0.id: (1., 0., 0.),
+ S1.id: (0., 1., 0.),
+ S2.id: (1., 1., 0.),
+ }
+
+rr = _gfrd.ReactionRule((S0, S1), (S2, ))
+rr['k'] = '.01'
+m.network_rules.add_reaction_rule(rr)
+
+nrw = _gfrd.NetworkRulesWrapper(m.network_rules)
+
+class MyParticleContainer(_gfrd._ParticleContainer):
+ def __init__(self, world_size):
+ _gfrd._ParticleContainer.__init__(self)
+ self.particles = {}
+ self.surfaces = {}
+ self.species = {}
+ self.pidgen = _gfrd.ParticleIDGenerator(0)
+ self.world_size = world_size
+
+ def add_surface(self, surface):
+ self.surfaces[surface.id] = surface
+
+ def add_species(self, species):
+ self.species[species.id] = species
+
+ def get_surface(self, id):
+ return self.surfaces[id]
+
+ def get_species(self, id):
+ if isinstance(id, _gfrd.SpeciesType):
+ id = id.id
+ return self.species[id]
+
+ def new_particle(self, species_id, position):
+ new_pid = self.pidgen()
+ species = self.get_species(species_id)
+ retval = (new_pid, _gfrd.Particle(position, species.radius, species.D, species.id))
+ self.update_particle(retval)
+ return retval
+
+ def update_particle(self, pid_particle_pair):
+ self.particles[pid_particle_pair[0]] = pid_particle_pair[1]
+ return False
+
+ def remove_particle(self, pid):
+ del self.particles[pid]
+
+ def get_particle(self, pid):
+ p = self.particles.get(pid, None)
+ if p is None:
+ raise NotFound
+ return pid, p
+
+ def check_overlap(self, sphere, ignores):
+ retval = []
+ for pp in self.particles.iteritems():
+ if pp[0] in ignores:
+ continue
+ dist = _gfrd.distance(pp[1].position, sphere.position) - pp[1].radius
+ if dist < sphere.radius:
+ retval.append((pp, dist))
+ retval.sort(lambda a, b: cmp(a[1], b[1]))
+ return retval
+
+ def distance(self, x, y):
+ return _gfrd.distance_cyclic(x, y, self.world_size)
+
+ def apply_boundary(self, x):
+ return _gfrd.apply_boundary(x, self.world_size)
+
+ def cyclic_transpose(self, x, y):
+ return _gfrd.cyclic_transpose(x, y, self.world_size)
+
+ def __iter__(self):
+ return self.particles.iteritems()
+
+ def create_transaction(self):
+ return _gfrd.TransactionImpl(self)
+
+w = MyParticleContainer(1.0)
+region = _gfrd._CuboidalRegion("default",
+ _gfrd.Box((.5, .5, .5), (1., 0., 0.), (0., 1., 0.), (0., 0., 1.), 1., 1., .1))
+w.add_surface(region)
+
+for s in [S0, S1, S2]:
+ w.add_species(_gfrd.SpeciesInfo(s.id, float(s['D']), float(s['radius']), s['surface']))
+
+for i in xrange(0, 300):
+ w.new_particle([S0, S1][i % 2],
+ [myrandom.uniform(), myrandom.uniform(), myrandom.uniform()])
+
+wn = vtk.vtkRenderWindow()
+int = wn.MakeRenderWindowInteractor()
+int.Initialize()
+int.SetRenderWindow(wn)
+r = vtk.vtkRenderer()
+wn.AddRenderer(r)
+
+actors = {}
+
+def create_actor(pp):
+ s = vtk.vtkSphereSource()
+ s.SetRadius(pp[1].radius)
+ s.SetCenter(pp[1].position)
+ m = vtk.vtkPolyDataMapper()
+ m.SetInput(s.GetOutput())
+ a = vtk.vtkActor()
+ a.GetProperty().SetColor(colors[pp[1].sid])
+ a.SetMapper(m)
+ r.AddActor(a)
+ actors[pp[0]] = (s, a)
+
+def update_actor(pp):
+ actors[pp[0]][0].SetCenter(pp[1].position)
+
+def remove_actor(pp):
+ r.RemoveActor(actors[pp[0]][1])
+ del actors[pp[0]]
+
+for pp in w:
+ create_actor(pp)
+
+anim = []
+
+def callback(*arg):
+ t = w.create_transaction()
+ particle_id_list = [pair[0] for pair in w]
+ propagator = _gfrd._BDPropagator(w, t, nrw, myrandom.rng, 1e-3, 100, particle_id_list)
+ propagator.propagate_all()
+ for pp in t.added_particles:
+ create_actor(pp)
+ s = vtk.vtkSphereSource()
+ s.SetCenter(pp[1].position)
+ s.SetRadius(.01)
+ m = vtk.vtkPolyDataMapper()
+ m.SetInput(s.GetOutput())
+ a = vtk.vtkActor()
+ a.GetProperty().SetColor((1., 1., 1.))
+ a.GetProperty().SetOpacity(.2)
+ a.SetMapper(m)
+ r.AddActor(a)
+ anim.append((1, s, a))
+
+ for pp in t.removed_particles:
+ remove_actor(pp)
+
+ for pp in t.modified_particles:
+ update_actor(pp)
+
+ l = len(anim)
+ j = 0
+ while j < l:
+ i, s, a = anim[j]
+ if i >= 4:
+ r.RemoveActor(a)
+ del anim[j]
+ l -= 1
+ continue
+ s.SetRadius(0.04 * i)
+ a.GetProperty().SetOpacity(.3 - .05 * i)
+ anim[j] = (i + 1, s, a)
+ j += 1
+
+ wn.Render()
+
+ del t
+
+int.CreateRepeatingTimer(100)
+int.AddObserver('TimerEvent', callback, .0)
+int.Start()
+
diff --git a/ecell4/egfrd/legacy/samples/bd_test/data/.empty-dir b/ecell4/egfrd/legacy/samples/bd_test/data/.empty-dir
new file mode 100644
index 0000000..e69de29
diff --git a/ecell4/egfrd/legacy/samples/bd_test/irr.py b/ecell4/egfrd/legacy/samples/bd_test/irr.py
new file mode 100644
index 0000000..8d10ef2
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/bd_test/irr.py
@@ -0,0 +1,71 @@
+#!/usr/bin/env python
+
+from bd import *
+import sys
+
+def run(outfilename, T, N):
+
+ outfile = open(outfilename, 'w')
+
+ for i in range(N):
+ d, t = singlerun(T)
+ outfile.write('%g\n' % d)
+
+ print d, t
+ #assert d == 0 or t == T
+
+ outfile.close()
+
+
+def singlerun(T):
+
+ w = World(1e-3, 3)
+ s = BDSimulator(w)
+
+ sigma = 5e-9
+ r0 = sigma
+ D = 1e-12
+ kf = 10 * sigma * D
+
+ m = ParticleModel()
+
+ A = m.new_species_type('A', D/2, sigma/2)
+ B = m.new_species_type('B', D/2, sigma/2)
+ C = m.new_species_type('C', D/2, sigma/2)
+
+ r1 = create_binding_reaction_rule(A, B, C, kf)
+ m.network_rules.add_reaction_rule(r1)
+
+ s.set_model(m)
+
+ particleA = s.place_particle(A, [0,0,0])
+ particleB = s.place_particle(B, [(float(A['radius']) + float(B['radius']))+1e-23,0,0])
+
+ end_time = T
+ #s.initialize()
+
+ while 1:
+ next_time = s.t + s.dt
+ if next_time > end_time:
+ break
+ s.step()
+
+ if s.core.last_reaction:
+ print 'reaction'
+ return 0.0, s.t
+
+ distance = s.distance_between_particles(particleA[1], particleB[1])
+
+ return distance, s.t
+
+
+def first(x):
+ x = iter(x)
+ try:
+ return x.next()
+ except StopIteration, e:
+ return None
+
+
+if __name__ == '__main__':
+ run(sys.argv[1], float(sys.argv[2]), int(sys.argv[3]))
diff --git a/ecell4/egfrd/legacy/samples/benchmark/Makefile.am b/ecell4/egfrd/legacy/samples/benchmark/Makefile.am
new file mode 100644
index 0000000..68c9224
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/benchmark/Makefile.am
@@ -0,0 +1,8 @@
+noinst_PROGRAMS = hardbody
+
+INCLUDES = -I$(top_srcdir) $(PYTHON_INCLUDES)
+AM_CXXFLAGS = @CXXFLAGS@ @GSL_CFLAGS@
+
+hardbody_SOURCES = hardbody.cpp ../../NetworkRules.cpp ../../BasicNetworkRulesImpl.cpp ../../Logger.cpp ../../freeFunctions.cpp
+
+hardbody_LDADD = $(GSL_LIBS)
diff --git a/ecell4/egfrd/legacy/samples/benchmark/hardbody.cpp b/ecell4/egfrd/legacy/samples/benchmark/hardbody.cpp
new file mode 100644
index 0000000..3657d13
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/benchmark/hardbody.cpp
@@ -0,0 +1,136 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <boost/timer.hpp>
+#include <algorithm>
+
+#include "utils/range.hpp"
+#include "MatrixSpace.hpp"
+#include "utils.hpp"
+#include "Sphere.hpp"
+#include "Cylinder.hpp"
+#include "Box.hpp"
+#include "Surface.hpp"
+#include "Region.hpp"
+#include "Plane.hpp"
+#include "BDSimulator.hpp"
+#include "NetworkRules.hpp"
+#include "Transaction.hpp"
+#include "World.hpp"
+#include "GSLRandomNumberGenerator.hpp"
+#include "BasicNetworkRulesImpl.hpp"
+#include "NetworkRulesWrapper.hpp"
+#include "ReactionRuleInfo.hpp"
+#include "ParticleSimulator.hpp"
+
+struct Traits: ParticleSimulatorTraitsBase<World<CyclicWorldTraits<Real, Real> > >
+{};
+
+template<typename Tworld_, typename Trng_, typename Tpid_list_>
+void inject_particles(Tworld_& world, Trng_& rng, Tpid_list_& pid_list, typename Tworld_::species_id_type const& sid, int n)
+{
+ typedef typename Tworld_::particle_id_pair_and_distance_list particle_id_pair_list;
+ typedef typename Tworld_::particle_id_pair particle_id_pair;
+ typedef typename Tworld_::length_type length_type;
+ typedef typename Tworld_::particle_shape_type particle_shape_type;
+ typedef typename Tworld_::position_type position_type;
+ typedef typename Tworld_::species_type species_type;
+ typedef typename Tworld_::structure_type structure_type;
+ species_type const& s(world.get_species(sid));
+ boost::shared_ptr<structure_type> structure(world.get_structure(s.structure_id()));
+
+ for (int i = 0; i < n; ++i)
+ {
+ particle_shape_type p(position_type(), s.radius());
+
+ for (;;)
+ {
+ p.position() = structure->random_position(rng);
+ if (boost::scoped_ptr<particle_id_pair_list>(
+ world.check_overlap(p)) == 0)
+ {
+ break;
+ }
+ std::cerr << i << "th particle rejected" << std::endl;
+ }
+
+ particle_id_pair i(world.new_particle(sid, p.position()));
+ pid_list.push_back(i.first);
+ }
+}
+
+void do_benchmark(Real volume, std::size_t n, Traits::time_type t, Real dt_factor)
+{
+ typedef Traits::world_type world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::particle_id_type particle_id;
+ typedef world_type::species_type species;
+ typedef world_type::length_type length_type;
+ typedef world_type::particle_id_pair_generator particle_id_pair_generator;
+ typedef Traits::network_rules_type network_rules_type;
+ typedef network_rules_type::reaction_rule_type reaction_rule_type;
+ typedef world_type::position_type position_type;
+ typedef BDSimulator<Traits>::cuboidal_region_type cuboidal_region_type;
+ typedef BDSimulator<Traits>::box_type box_type;
+
+ SerialIDGenerator<species_id> sidgen;
+ world_type::traits_type::rng_type rng;
+ BasicNetworkRulesImpl nr;
+ boost::shared_ptr<network_rules_type> nrw(new network_rules_type(nr));
+ length_type const world_size(std::pow(volume, 1. / 3.));
+ std::size_t const matrix_size(
+ std::max(static_cast<std::size_t>(3u),
+ static_cast<std::size_t>(std::pow(3. * n, 1. / 3.))));
+ boost::shared_ptr<world_type> w(new world_type(world_size, matrix_size));
+
+ species A(sidgen(), 1e-12, 2.5e-9, "default");
+ w->add_species(A);
+
+ boost::shared_ptr<world_type::structure_type> default_surface(
+ new cuboidal_region_type("default",
+ box_type(
+ position_type(world_size / 2, world_size / 2, world_size / 2),
+ array_gen(world_size / 2, world_size / 2, world_size / 2))));
+ w->add_structure(default_surface);
+
+ std::vector<particle_id> A_particles;
+ inject_particles(*w, rng, A_particles, A.id(), n);
+
+ std::cout << "T: " << t << std::endl;
+ std::cout << "V: " << volume << std::endl;
+ std::cout << "N: " << n << std::endl;
+ std::cout << "world size: " << world_size << std::endl;
+ std::cout << "matrix size: " << matrix_size << std::endl;
+
+ {
+ std::cout << "stir" << std::endl;
+ BDSimulator<Traits> s(w, nrw, rng, dt_factor);
+ std::cout << "dt: " << s.dt() << std::endl;
+ Traits::time_type const stir_time(t * .1);
+ while (s.step(stir_time));
+ }
+
+ {
+ std::cout << "run" << std::endl;
+ BDSimulator<Traits> s(w, nrw, rng, dt_factor);
+ boost::timer timer;
+ while (s.step(t));
+ std::cout << "t: " << s.t() << "=" << t << std::endl;
+ std::cout << "dt: " << s.dt() << std::endl;
+ std::cout << "steps (total): " << s.num_steps() << std::endl;
+ std::cout << "elapsed: " << timer.elapsed() << std::endl;
+ std::cout << "steps per second: "
+ << (static_cast<double>(s.num_steps()) / timer.elapsed())
+ << std::endl;
+ std::cout << "steps/N: "
+ << (static_cast<double>(s.num_steps()) / n)
+ << std::endl;
+ }
+}
+
+int main()
+{
+ do_benchmark(1e-12, 1e5, 1e-10, 1e-6);
+ return 0;
+}
diff --git a/ecell4/egfrd/legacy/samples/dimer/dimer.py b/ecell4/egfrd/legacy/samples/dimer/dimer.py
new file mode 100644
index 0000000..dbf8ee7
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/dimer/dimer.py
@@ -0,0 +1,74 @@
+#!/usr/bin/env python
+
+from egfrd import *
+from bd import *
+from gfrdbase import *
+from logger import *
+import _gfrd
+import model
+import sys
+
+
+N = 300
+
+L = 5e-6
+#L = 2e-6
+#L = 5e-8
+#L = 3e-7
+
+m = model.ParticleModel(L)
+S = model.Species('S', 1.5e-12, 5e-9)
+P = model.Species('P', 1e-12, 7e-9)
+m.add_species_type(S)
+m.add_species_type(P)
+r1 = model.create_binding_reaction_rule(S, S, P, 1e7 / N_A)
+r2 = model.create_unbinding_reaction_rule(P, S, S, 1e3)
+m.network_rules.add_reaction_rule(r1)
+m.network_rules.add_reaction_rule(r2)
+m.set_all_repulsive()
+
+world = create_world(m, int((N * 6) ** (1. / 3.)))
+nrw = _gfrd.NetworkRulesWrapper(m.network_rules)
+s = EGFRDSimulator(world, myrandom.rng, nrw)
+#s = BDSimulator(world. myrandom.rng, nrw)
+
+throw_in_particles(s.world, S, N / 2)
+throw_in_particles(s.world, P, N / 2)
+
+
+#l = Logger('dimer')
+l = None
+interrupter = None
+
+if l is not None:
+ interrupter = FixedIntervalInterrupter(s, 1e-7, l.log)
+
+import myrandom
+myrandom.seed(0)
+
+
+def profrun():
+ if l is not None:
+ l.start(s)
+ for _ in xrange(15000):
+ if interrupter is not None:
+ interrupter.step()
+ else:
+ s.step()
+
+PROFMODE = True
+
+if PROFMODE:
+ try:
+ import cProfile as profile
+ except:
+ import profile
+ profile.run('profrun()', 'fooprof')
+ s.print_report()
+
+ import pstats
+ pstats.Stats('fooprof').sort_stats('time').print_stats(40)
+
+else:
+ profrun()
+ s.print_report()
diff --git a/ecell4/egfrd/legacy/samples/dimer/dimer_cpp.py b/ecell4/egfrd/legacy/samples/dimer/dimer_cpp.py
new file mode 100644
index 0000000..ef15816
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/dimer/dimer_cpp.py
@@ -0,0 +1,106 @@
+#!/usr/bin/env python
+
+from gfrdbase import N_A, create_world, throw_in_particles
+from logger import *
+import _gfrd
+import myrandom
+import model
+import sys
+
+
+N = 300
+
+L = 5e-6
+#L = 2e-6
+#L = 5e-8
+#L = 3e-7
+
+#_gfrd.PythonLoggerFactory.register_logger_factory(
+# ".*", _gfrd.PythonLoggerFactory())
+
+m = model.ParticleModel(L)
+S = model.Species('S', 1.5e-12, 5e-9)
+P = model.Species('P', 1e-12, 7e-9)
+m.add_species_type(S)
+m.add_species_type(P)
+r1 = model.create_binding_reaction_rule(S, S, P, 1e7 / N_A)
+r2 = model.create_unbinding_reaction_rule(P, S, S, 1e3)
+m.network_rules.add_reaction_rule(r1)
+m.network_rules.add_reaction_rule(r2)
+m.set_all_repulsive()
+
+world = create_world(m, int((N * 6) ** (1. / 3.)))
+nrw = _gfrd.NetworkRulesWrapper(m.network_rules)
+s = _gfrd._EGFRDSimulator(world, nrw, myrandom.rng)
+s.paranoiac = True
+#s = BDSimulator(world. myrandom.rng, nrw)
+
+throw_in_particles(s.world, S, N / 2)
+throw_in_particles(s.world, P, N / 2)
+
+
+#l = Logger('dimer')
+l = None
+interrupter = None
+
+if l is not None:
+ interrupter = FixedIntervalInterrupter(s, 1e-7, l.log)
+
+import myrandom
+myrandom.seed(0)
+
+
+def profrun():
+ if l is not None:
+ l.start(s)
+ for _ in xrange(15000):
+ if interrupter is not None:
+ interrupter.step()
+ else:
+ s.step()
+
+def print_report(s):
+ print 't = %g' % s.t
+ print 'steps = %d' % s.num_steps
+ print 'Single: %d (escape: %d, reaction: %d)' % (
+ s.num_single_steps_per_type(_gfrd.SingleEventKind.ESCAPE) + \
+ s.num_single_steps_per_type(_gfrd.SingleEventKind.REACTION),
+ s.num_single_steps_per_type(_gfrd.SingleEventKind.ESCAPE),
+ s.num_single_steps_per_type(_gfrd.SingleEventKind.REACTION),
+ )
+ print 'Pair: %d (single reaction: %d, CoM escape: %d, IV escape: %d, IV reaction: %d)' % (
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.SINGLE_REACTION_0) + \
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.SINGLE_REACTION_1) + \
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.COM_ESCAPE) + \
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.IV_ESCAPE) + \
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.IV_REACTION),
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.SINGLE_REACTION_0) + \
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.SINGLE_REACTION_1),
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.COM_ESCAPE),
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.IV_ESCAPE),
+ s.num_pair_steps_per_type(_gfrd.PairEventKind.IV_REACTION),
+ )
+ print 'Multi: %d (escape: %d, reaction: %d)' % (
+ s.num_multi_steps_per_type(_gfrd.MultiEventKind.NONE) + \
+ s.num_multi_steps_per_type(_gfrd.MultiEventKind.ESCAPE) + \
+ s.num_multi_steps_per_type(_gfrd.MultiEventKind.REACTION),
+ s.num_multi_steps_per_type(_gfrd.MultiEventKind.ESCAPE),
+ s.num_multi_steps_per_type(_gfrd.MultiEventKind.REACTION)
+ )
+
+PROFMODE = True
+
+if PROFMODE:
+ try:
+ import cProfile as profile
+ except:
+ import profile
+ profile.run('profrun()', 'fooprof')
+ print_report(s)
+
+ import pstats
+ pstats.Stats('fooprof').sort_stats('time').print_stats(40)
+
+else:
+ profrun()
+ print_report(s)
diff --git a/ecell4/egfrd/legacy/samples/hardbody/Makefile b/ecell4/egfrd/legacy/samples/hardbody/Makefile
new file mode 100644
index 0000000..66d012b
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/hardbody/Makefile
@@ -0,0 +1,33 @@
+PYTHONPATH=../..
+
+OUTFILES=\
+out_C.py\
+out_V.py\
+out_N300.py\
+out_N3000.py\
+out_BD.py
+#out_BD2.py
+
+
+all: $(OUTFILES)
+
+out_C.py:
+ PYTHONPATH=$(PYTHONPATH) python -O run_all.py C
+
+out_V.py:
+ PYTHONPATH=$(PYTHONPATH) python -O run_all.py V
+
+out_N300.py:
+ PYTHONPATH=$(PYTHONPATH) python -O run_all.py N300
+
+out_N3000.py:
+ PYTHONPATH=$(PYTHONPATH) python -O run_all.py N3000
+
+out_BD.py:
+ PYTHONPATH=$(PYTHONPATH) python -O run_all.py BD
+
+# out_BD2.py:
+# PYTHONPATH=$(PYTHONPATH) python -O run_all.py BD2
+
+clean:
+ rm -f $(OUTFILES)
\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/hardbody/README b/ecell4/egfrd/legacy/samples/hardbody/README
new file mode 100644
index 0000000..7187ba1
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/hardbody/README
@@ -0,0 +1,26 @@
+
+
+This sample script runs a model composed of a single, non-reactive
+species. After each run, the script prints the real time it took
+to run the simulation in seconds. This script may be useful for
+a simple benchmarking purpose.
+
+Look at the first part of the script run.py to check or modify
+some parameters used in it.
+
+T: time when simulation is stopped.
+V: the volume of the space used in the simulation.
+N: the number of particles in the simulator volume.
+
+Other parameters used are:
+D: Diffusion coefficient = 1e-12 [m^2/s]
+sigma: Radius of particles = 3e-8 [m]
+
+By default, the model has cyclic boundary in space.
+
+
+After N particles are randomly placed, the simulator runs
+for some small duration of time (stirTime in the script) to stir.
+After that, the simulator is re-initialized, and run for T
+to take the benchmark.
+
diff --git a/ecell4/egfrd/legacy/samples/hardbody/plot.py b/ecell4/egfrd/legacy/samples/hardbody/plot.py
new file mode 100644
index 0000000..98afe57
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/hardbody/plot.py
@@ -0,0 +1,173 @@
+#!/usr/bin/env/python
+
+import sys
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+
+N_A = 6.0221367e23
+
+def plot_data(N, T, fmt):
+ T = numpy.array(T)
+
+ mean = T.mean(1)
+ std_err = T.std()/math.sqrt(len(T))
+
+ #errorbar(N, mean, yerr=std_err, fmt=fmt)
+ print N, mean
+ loglog(N, mean, fmt)
+
+
+from out_C import *
+from out_V import *
+from out_N300 import *
+from out_N3000 import *
+from out_BD import *
+#from out_BD2 import *
+
+from run_all import Nv, Nc, V300, N300, V3000, N3000, VBD, NBD, TBD, TBD2
+
+
+# (40e-18 ** (1/3.0))**2 / 1e-12
+# = 11.69607095285148
+
+X = numpy.array([30,100,300,1000,3000,10000,30000,100000,1e8])
+
+
+axes([.12,.14,.86,.83])
+
+#for i in range(len(Nv)):
+plot_data(Nv, data_V,'kx')
+
+loglog(X, 0.004* X**(5.0/3), 'k--')
+
+figtext(.25, .18, r'(2) V = 1 pL')
+figtext(.82, .85, r'$t \ \propto \ N^{5/3}$', color='k')
+
+
+#for i in range(len(Nc)):
+plot_data(Nc, data_C,'ko')
+loglog(X, 4* X, 'k-')
+
+figtext(.14, .4, r'(1) C = 50 nM')
+figtext(.8, .59, r'$t \ \propto \ N$', color='k')
+
+# plot BD data
+#plot_data(NBD, data_BD2,'k.')
+plot_data(NBD, data_BD,'k.')
+
+# loglog(X, 2e6* X, 'b:') # 1e-6 tau
+# loglog(X, 2e4* X, 'b:') # 1e-4 tau
+loglog(X, 2e5* X, 'b:') # 1e-5 tau
+
+#figtext(.2, .82, r'BD', color='k')
+#figtext(.19, .64, r'BD (relaxed)', color='k')
+
+figtext(.19, .64, r'BD', color='k')
+
+#loglog(data1[0] , data1[1], 'o-', label='Vol. = 1e-15 L')
+#loglog(data2[0] , data2[1], 'o-', label='# particles = 600')
+#loglog(data3[0] , data3[1], 'o-', label='Conc. = 1e-6 M')
+
+xlabel('N [# particles]', size=22)
+#xlabel('Concentration [M]')
+#ylabel('time [s]', size=22)
+#legend()
+# xlim(4,9e6)
+# ylim(1.1,2e11)
+
+xlim(40,9e7)
+ylim(0,2e11)
+
+xticks(size=18)
+yticks([60,3600,3600*24,3600*24*30, 3600*24*30*12],
+ ['minute', 'hour', 'day', 'month', 'year'], size=16)
+
+#grid()
+
+C300 = numpy.array(N300) / (numpy.array(V300)*N_A)
+C3000 = numpy.array(N3000) / (numpy.array(V3000)*N_A)
+print C300, C3000
+# Cx3000=numpy.array([
+# # 9.35e-11,
+# 9.35e-10,
+# 9.35e-9,
+# 9.35e-8,#N=3000,V=40e-15
+# 9.35e-7,#N=3000,V=40e-16
+# 9.35e-6,#N=3000,V=40e-17
+# 9.35e-5,#N=3000,V=40e-18
+# 9.35e-4,
+# 9.35e-4*3
+
+# ])
+
+# Cx300=numpy.array([
+# 9.35e-10,#N=300,V=40e-14
+# 9.35e-9,#N=300,V=40e-15
+# 9.35e-8,#16
+# 9.35e-7,#17
+# 9.35e-6,#18
+# 9.35e-5,#19
+# 9.35e-4,#20
+# 9.35e-4*3
+# # 3.74e-3,#1e-21
+# # 9.35e-3,#4e-21
+# ])
+
+#data_N3000 *= 11696
+#data_N300 *= 11696
+
+axes([.63,.19,.33,.31])
+
+# M-> uM
+C300 *= 1e6
+C3000 *= 1e6
+
+for i in range(len(C3000)):
+ plot_data(C3000, data_N3000,'k+')
+#loglog(C3000, 5e1** C3000, 'b:')
+bd3000 = numpy.array(data_BD[3]).mean()
+loglog([1e-4,1e4],[bd3000,bd3000], 'b:')
+
+
+for i in range(len(C300)):
+ plot_data(C300, data_N300,'kd')
+loglog(C300, 1.0e4* C300**(2.0/3.0), 'k-.', label='C^(2/3)')
+#loglog(C300, 1e5* C300, 'k-.', label='C^1')
+#loglog(C300, 2.5e4* C300**(4.0/3.0), 'k-.', label='C^(4/3)')
+
+figtext(.75, .195, r'(3a) N = 300')
+figtext(.84, .25, r'$t \ \propto \ C^{2/3}$', color='k')
+figtext(.66, .32, r'(3b) N = 3000')
+
+#bd 300
+bd300 = numpy.array(data_BD[1]).mean()
+loglog([1e-5,1e5],[bd300,bd300], 'b:')
+
+figtext(.65, .455, r'BD', color='k')
+
+#xlabel('Concentration')
+#ylabel('time [s]')
+
+#xlim(5e-10,5e-2)
+#ylim(1e2,5e9)
+#xlim(5e-10,5e-3)
+xlim(2e-4,9e3)
+ylim(2e2,8e11)
+
+xticks([1e-3, 1e0, 1e3], ['nM','uM','mM'], size=16)
+yticks([60,3600,3600*24,3600*24*30, 3600*24*30*12],
+ ['m', 'h', 'd', 'm', 'y'], size=16)
+
+show()
+#savefig('fig1.eps')
+
+
+
+
+#>>> _gfrd.S_irr(.0001 * 1e-8**2/1e-12, 1e-8, 10 * 1e-8 * 1e-12, 1e-12, 1e-8)
+#0.99116163945434221
+
+
diff --git a/ecell4/egfrd/legacy/samples/hardbody/run_all.py b/ecell4/egfrd/legacy/samples/hardbody/run_all.py
new file mode 100644
index 0000000..e1a22b9
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/hardbody/run_all.py
@@ -0,0 +1,154 @@
+#!/usr/bin/env python
+import sys
+import numpy
+import math
+
+import run_single
+
+prefix = 'out_'
+
+T = 10.
+
+REPEAT = 3
+
+
+def run_set(outfile, name, V_list, N_list, T_list):
+
+ outfile.write('%s = [\n' % name)
+ for i in range(len(V_list)):
+ outfile.write('# T=%g, N=%g, V=%g\n' %
+ (T_list[i], N_list[i], V_list[i]))
+ run_times = []
+ est_times = []
+ for c in range(REPEAT):
+ run_time, steps, stepspersec = run_single.run_single(T_list[i],
+ V_list[i],
+ N_list[i])
+ est_time = run_time * (T / T_list[i])
+ run_times.append(run_time)
+ est_times.append(est_time)
+ outfile.write('# steps= %d, steps/sec= %f, steps/N= %f\n'\
+ % (steps, stepspersec, float(steps) / N_list[i]))
+ outfile.write('# run_times = %s\n' % str(run_times))
+ outfile.write('%s,\n' % str(est_times))
+ outfile.flush()
+ outfile.write(']\n')
+
+
+def run_set_bd(outfile, name, V_list, N_list, T_list, dt_factor):
+
+ outfile.write('# dt_factor = %g\n' % dt_factor)
+ outfile.write('%s = [\n' % name)
+ for i in range(len(V_list)):
+ outfile.write('# T=%g, N=%g, V=%g\n' %
+ (T_list[i], N_list[i], V_list[i]))
+ run_times = []
+ est_times = []
+ for c in range(REPEAT):
+ run_time, steps, stepspersec = run_single.run_single_bd(T_list[i],
+ V_list[i],
+ N_list[i],
+ dt_factor)
+ est_time = run_time * (T / T_list[i])
+ run_times.append(run_time)
+ est_times.append(est_time)
+ outfile.write('# steps= %d, steps/sec= %f, steps/N= %f\n'\
+ % (steps, stepspersec, float(steps) / N_list[i]))
+ outfile.write('# run_times = %s\n' % str(run_times))
+ outfile.write('%s,\n' % str(est_times))
+ outfile.flush()
+ outfile.write(']\n')
+
+
+
+
+#Vv = [40e-15, ] * 12
+Vv = [1e-12, ] * 11
+Nv = [100,300,1000,3000,10000,30000,100000,300000,1000000,3000000,10000000]#,30000000]
+#Tv = [1e-0, 1e-1, 1e-1, 1e-2, 1e-3, 1e-3, 1e-4, 1e-4, 1e-5,1e-6]
+
+# Tv = [max(1e-3,
+# min(T,
+# 3e4 / math.pow(N, 5.0 / 3.0))) for N in Nv]
+
+Tv = [max(1e-5,
+ min(T,
+ 1e0 / math.pow(N, 2.0 / 3.0))) for N in Nv]
+
+#Tv = [1e-3,] * 11
+
+# Vc = [40e-17, 13e-16, 40e-16, 13e-15, 40e-15, 13e-14, 40e-14, 13e-13, 40e-13,
+# 13e-12,40e-12,13e-11,40e-12]
+Vc = [3.33e-15,1e-14, 3.33e-14,1e-13, 3.33e-13,1e-12, 3.33e-12,1e-11, 3.33e-11,1e-10, 3.33e-10,1e-9]#,3.33e-9]
+
+Nc = [100, 300, 1000, 3000, 10000, 30000,100000,300000,1000000,3000000,10000000,30000000]#,100000000]
+#Tc = [1e-1, 1e-2, 1e-2, 1e-3, 1e-3, 1e-3, 1e-3, 1e-4, 1e-4, 1e-4]#,1e-5
+
+Tc = [max(1e-3,
+ min(T,
+ 1e1 / math.pow(float(N), 1.0))) for N in Nc]
+#Tc = [1e-3] * 10
+
+
+V300 = [40e-14, 40e-15, 40e-16, 40e-17, 40e-18, 40e-19, 40e-20, 13.3e-20]#,40e-22]
+N300 = [300, ] * 8
+#T300 = [1e-2, 1e-2, 1e-3, 1e-3, 1e-4, 1e-5, 1e-6, 1e-7]#, 1e-8]
+T300 = [1e7 / math.pow(1.0/V, 2.0 / 3.0) for V in V300]
+
+
+V3000 = [40e-13, 40e-14, 40e-15, 40e-16, 40e-17, 40e-18, 40e-19, 13.3e-19]#,40e-21]
+N3000 = [3000, ] * 8
+#T3000 = [1e-2, 1e-2, 1e-3, 1e-3, 1e-3, 1e-4, 1e-5, 1e-6]#, 1e-7]
+T3000 = [2e6 / math.pow(1.0/V, 2.0 / 3.0) for V in V3000]
+
+
+VBD = [1e-12] * 7
+NBD = [100,300,1000,3000,10000,30000,100000]
+#NBD = [100,1000,100000]
+TBD = [1e-4 / N for N in NBD]
+#TBD = [1e-5 / N for N in NBD]
+
+TBD2 = [1e-3 / N for N in NBD]
+
+
+VBD300 = V300
+NBD300 = N300
+TBD300 = [5e-7] * len(VBD300)
+
+BD_DTFACTOR = 1e-5
+
+if __name__ == '__main__':
+ mode = sys.argv[1]
+ outfile = open(prefix+mode+'.py','w');
+ dataname = 'data_' + mode
+ if mode == 'V':
+ run_set(outfile, dataname, Vv, Nv, Tv); outfile.write('\n\n')
+ elif mode == 'C':
+ run_set(outfile, dataname, Vc, Nc, Tc); outfile.write('\n\n')
+ elif mode == 'N300':
+ run_set(outfile, dataname, V300, N300, T300); outfile.write('\n\n')
+ elif mode == 'N3000':
+ run_set(outfile, dataname, V3000, N3000, T3000); outfile.write('\n\n')
+ elif mode == 'BD':
+ run_set_bd(outfile, dataname, VBD, NBD, TBD, BD_DTFACTOR); outfile.write('\n\n')
+
+ elif mode == 'BD300':
+ run_set_bd(outfile, dataname, VBD300, NBD300, TBD300, BD_DTFACTOR); outfile.write('\n\n')
+ # elif mode == 'BD2':
+ # run_set_bd(outfile, dataname, VBD, NBD, TBD2, 1e-4); outfile.write('\n\n')
+
+ # just for large # particles stress tests
+ elif mode == 'NE6':
+ run_set(outfile, dataname, [3.3e-9], [1e6], [1e-3]); outfile.write('\n\n')
+ elif mode == 'N3E6':
+ run_set(outfile, dataname, [1e-10], [3e6], [1e-3]); outfile.write('\n\n')
+ elif mode == 'NE7':
+ run_set(outfile, dataname, [3.3e-10], [1e7], [1e-3]); outfile.write('\n\n')
+ elif mode == 'NE5BD':
+ run_set_bd(outfile, dataname, [1e-12], [1e5], [1e-9], 1e-5); outfile.write('\n\n')
+
+
+
+ else:
+ raise 'invalid argument'
+
diff --git a/ecell4/egfrd/legacy/samples/hardbody/run_single.py b/ecell4/egfrd/legacy/samples/hardbody/run_single.py
new file mode 100644
index 0000000..b35b792
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/hardbody/run_single.py
@@ -0,0 +1,151 @@
+#!/usr/bin/env python
+
+from egfrd import *
+from bd import *
+
+from logger import *
+import sys
+import time
+import model
+import gfrdbase
+import _gfrd
+import myrandom
+
+def run_single(T, V, N):
+
+ print 'T =', T, '; V= ', V, '; N=', N
+
+ # disable gc
+ import gc
+ gc.disable()
+
+ L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+ matrix_size = max(3, int((3 * N) ** (1.0/3.0)))
+
+ print 'matrix_size=', matrix_size
+
+ D = 1e-12
+
+ m = model.ParticleModel(L)
+ A = model.Species('A', D, 2.5e-9)
+ m.add_species_type(A)
+ m.set_all_repulsive()
+
+ w = gfrdbase.create_world(m, matrix_size)
+ nrw = _gfrd.NetworkRulesWrapper(m.network_rules)
+ #s = EGFRDSimulator(w, myrandom.rng, nrw)
+ myrandom.seed(3964642685656813207)
+ s = _gfrd._EGFRDSimulator(w, nrw, myrandom.rng)
+ #s.paranoiac = True
+
+ gfrdbase.throw_in_particles(w, A, N)
+ print 'stir'
+
+ stir_time = T * .1
+ while 1:
+ s.step()
+ next_time = s.t + s.dt
+ if next_time > stir_time:
+ s.step(stir_time)
+ break
+
+ stir_steps = s.num_steps
+
+ #print 'reset'
+ #s.reset()
+
+ print 'run'
+ run_time = T + stir_time
+
+ start = time.time()
+ while s.t < run_time:
+ s.step()
+ end = time.time()
+ timing = end - start
+
+ steps = s.num_steps - stir_steps
+ stepspersec = float(steps) / timing
+ print 'steps (total)= ', steps
+ print 'steps/sec= ', stepspersec, ', steps/N= ', float(steps) / N
+ print 'TIMING:\n', timing, '\n'
+
+ gc.collect()
+ gc.enable()
+
+ return end - start, steps, stepspersec
+
+
+def run_single_bd(T, V, N, dt_factor):
+
+ print 'T =', T, '; V= ', V, '; N=', N
+
+ # disable gc
+ import gc
+ gc.disable()
+
+ L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+ matrix_size = max(3, int((3 * N) ** (1.0/3.0)))
+
+ print 'matrix_size=', matrix_size
+
+ D = 1e-12
+
+ m = model.ParticleModel(L)
+ A = model.Species('A', D, 2.5e-9)
+ m.add_species_type(A)
+ m.set_all_repulsive()
+
+ w = gfrdbase.create_world(m, matrix_size)
+ nrw = _gfrd.NetworkRulesWrapper(m.network_rules)
+ s = _gfrd._BDSimulator(w, nrw, myrandom.rng, dt_factor)
+
+ gfrdbase.throw_in_particles(w, A, N)
+ print 'stir'
+
+ t = 0
+ stir_time = T * .1
+ while 1:
+ s.step()
+ next_time = s.t + s.dt
+ if next_time > stir_time:
+ s.step(stir_time)
+ break
+
+ stir_steps = s.num_steps
+
+ #print 'reset'
+ #s.reset()
+
+ print 'run'
+ run_time = T + stir_time
+
+ start = time.time()
+ while s.t < run_time:
+ s.step()
+ end = time.time()
+
+ timing = end - start
+
+ steps = s.num_steps - stir_steps
+ stepspersec = float(steps) / timing
+ print 'steps (total)= ', steps
+ print 'steps/sec= ', stepspersec, ', steps/N= ', float(steps) / N
+ print 'TIMING:\n', timing, '\n'
+
+ gc.collect()
+ gc.enable()
+
+ return end - start, steps, stepspersec
+
+
+
+if __name__ == '__main__':
+
+ T = float(sys.argv[1])
+ V = float(sys.argv[2])
+ N = int(sys.argv[3])
+
+ run_single(T, V, N)
+
diff --git a/ecell4/egfrd/legacy/samples/irreversible/Makefile b/ecell4/egfrd/legacy/samples/irreversible/Makefile
new file mode 100755
index 0000000..f449473
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/irreversible/Makefile
@@ -0,0 +1,31 @@
+LOGLEVEL = ERROR
+PYTHONPATH = ../..
+PYTHON = python
+
+OUTFILES=irr.3.out irr.2.out irr.1.out irr.0.out irr.-1.out irr.-2.out #irr.-3.out
+
+all: $(OUTFILES)
+
+clean:
+ rm -f $(OUTFILES)
+
+irr.3.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-2 100000000
+
+irr.2.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-3 70000000
+
+irr.1.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-4 7000000
+
+irr.0.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-5 5000000
+
+irr.-1.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-6 5000000
+
+irr.-2.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-7 5000000
+
+#irr.-3.out:
+# env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-8 1000000
diff --git a/ecell4/egfrd/legacy/samples/irreversible/README b/ecell4/egfrd/legacy/samples/irreversible/README
new file mode 100644
index 0000000..23a3e19
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/irreversible/README
@@ -0,0 +1,40 @@
+
+
+Introduction
+=====================================
+
+This sample script runs a system which initially has two particles
+A and B, and samples the distance between the particles. A and
+B particles can react irreversibly.
+
+A + B -> C
+
+When a reaction event occur, the script outputs zero as the value
+of distance.
+
+
+
+Running
+======================================
+
+The following command runs the simulation until a reaction occurs
+or the simulator reaches time T, output the distance between
+A and B to the file OUTFILE, and repeat this for N times.
+
+PYTHONPATH=../../.. python run.py OUTFILE T N
+
+For example:
+
+PYTHONPATH=../../.. python run.py irr.out 0.0001
+
+
+
+Plotting
+=======================================
+
+The following plots the distribution of the distance r normalized
+by the particle radius sigma, and compares with a theory plot.
+Multiple set of input data can be given.
+
+PYTHONPATH=../../.. python plot.py irr.out 0.0001 [INFILE T]...
+
diff --git a/ecell4/egfrd/legacy/samples/irreversible/data/.empty-dir b/ecell4/egfrd/legacy/samples/irreversible/data/.empty-dir
new file mode 100644
index 0000000..e69de29
diff --git a/ecell4/egfrd/legacy/samples/irreversible/p_irr.py b/ecell4/egfrd/legacy/samples/irreversible/p_irr.py
new file mode 100644
index 0000000..f63746b
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/irreversible/p_irr.py
@@ -0,0 +1,15 @@
+#!/usr/bin/env python
+
+import math
+import numpy
+
+import _greens_functions
+
+
+
+def p_irr(r, t, r0, kf, D, sigma):
+
+ return _greens_functions.p_irr(r, t, r0, kf, D, sigma)
+
+
+
diff --git a/ecell4/egfrd/legacy/samples/irreversible/plot.py b/ecell4/egfrd/legacy/samples/irreversible/plot.py
new file mode 100644
index 0000000..8fa9eb9
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/irreversible/plot.py
@@ -0,0 +1,119 @@
+#!/usr/bin/env python
+
+# PYTHONPATH=../.. python plot.py irr.-2.out 0.000000125 irr.-1.out 0.00000125 irr.0.out 0.0000125 irr.1.out 0.000125 irr.2.out 0.00125 irr.3.out 0.0125
+
+# irr.-3.out 0.0000000125
+
+
+import sys
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+
+import _gfrd
+from p_irr import p_irr
+
+N_A = 6.0221367e23
+
+N = 1000
+
+sigma = 5e-9
+r0 = sigma
+D_tot = 2e-12
+kf = 100 * sigma * D_tot
+#kf = 0
+
+tau = sigma*sigma / D_tot
+
+rmin = sigma
+
+def load_data(filename):
+ infile = open(filename)
+ data = array([float(x) for x in infile.read().split()], numpy.float)
+ infile.close()
+
+ return data
+
+def plot_sol(t):
+
+ rmax = 3.1 * math.sqrt(6 * D_tot * t) + rmin
+
+
+ logrmin = math.log(rmin)
+ logrmax = math.log(rmax)
+
+ tick=(logrmax-logrmin)/N
+ loggrid = numpy.mgrid[logrmin:logrmax:tick]
+ grid = numpy.exp(loggrid)
+
+ parray = array([p_irr(r, t, r0, kf, D_tot, sigma) for r in grid])
+
+ return loglog(grid / sigma , parray * sigma, 'k-')[0]
+ #plot(rarray / sigma , parray, 'k-', label='theory')
+
+def plot_hist(data, T, i):
+
+ bins = 30
+
+ nonreactions = numpy.compress(data >= sigma, data)
+ print 'max', max(nonreactions)
+ hist, r = numpy.histogram(numpy.log(nonreactions),
+ bins=bins)
+ r = r[:-1]
+ histsum = hist.sum()
+ S_sim = float(len(nonreactions)) / len(data)
+ print 'S_sim', S_sim
+ hist = hist.astype(numpy.float)
+
+ r = numpy.concatenate([r, [r[-1] - r[-2]]])
+ r = numpy.exp(r)
+
+ xticks = r[1:]-r[:-1]
+
+ hist /= len(data) * xticks
+
+ r = r[:-1] + (xticks * .5)
+ #print 'x', x
+ #pStyles = ['o', '^', 'v', '<', '>', 's', '+']
+ colors = ['b', 'g', 'r', 'c', 'm', 'y', 'k']
+
+ loglog(r / sigma, hist * sigma, colors[i] + 'o',
+ label=r'$T = \tau^{%d}$' % round(math.log10(T/tau)))
+
+
+
+if __name__ == '__main__':
+
+ axes([.14,.15,.84,.82])
+
+ for i in range(len(sys.argv[1:])/2):
+ filename = sys.argv[i*2+1]
+ T = float(sys.argv[i*2+2])
+ print filename,T
+ data = load_data(filename)
+ plot_hist(data, T, i)
+ solline = plot_sol(T)
+
+
+
+ xlabel(r'$r / \sigma$', size=28)
+ ylabel(r'$p_{irr}$', size=28)
+ xlim(0.9, 2.2e2)
+ ylim(2e-6, 2e1)
+ xticks([1, 10, 100], ['1', '10', '100'], size=22)
+ yticks(size=18)
+ #solline.set_label(r'theory')
+ #legend(handlelen=0.02, pad=0.02,handletextsep=0.01, labelsep=0.001)
+ #grid()
+ savefig('irr.eps')
+ show()
+
+
+
+
+#>>> _gfrd.S_irr(.0001 * 1e-8**2/1e-12, 1e-8, 10 * 1e-8 * 1e-12, 1e-12, 1e-8)
+#0.99116163945434221
+
+
diff --git a/ecell4/egfrd/legacy/samples/irreversible/run.py b/ecell4/egfrd/legacy/samples/irreversible/run.py
new file mode 100644
index 0000000..974d513
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/irreversible/run.py
@@ -0,0 +1,93 @@
+#!/usr/bin/env python
+
+'''
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.3.out 1.25e-2 20000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.2.out 1.25e-3 20000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.1.out 1.25e-4 7000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.0.out 1.25e-5 5000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.-1.out 1.25e-6 2000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.-2.out 1.25e-7 2000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py irr.-3.out 1.25e-8 1000000 &
+'''
+
+import sys
+from egfrd import *
+from bd import *
+import model
+import gfrdbase
+import _gfrd
+import myrandom
+
+def run(outfilename, T, N):
+
+ outfile = open(outfilename, 'w')
+
+ for i in xrange(N):
+ d, t = singlerun(T)
+ outfile.write('%.18g\n' % d)
+ outfile.flush()
+ #print i
+ #print d, t
+ assert d == 0 or t == T
+
+
+ outfile.close()
+
+
+
+def singlerun(T):
+
+ sigma = 5e-9
+ r0 = sigma
+ D = 1e-12
+ D_tot = D * 2
+
+ kf = 100 * sigma * D_tot
+
+ m = model.ParticleModel(1e-3)
+
+ A = model.Species('A', D, sigma/2)
+ m.add_species_type(A)
+ B = model.Species('B', D, sigma/2)
+ m.add_species_type(B)
+ C = model.Species('C', D, sigma/2)
+ m.add_species_type(C)
+
+ r1 = model.create_binding_reaction_rule(A, B, C, kf)
+ m.network_rules.add_reaction_rule(r1)
+
+ w = gfrdbase.create_world(m, 3)
+ nrw = gfrdbase.create_network_rules_wrapper(m)
+ s = _gfrd._EGFRDSimulator(w, nrw, myrandom.rng)
+
+ class check_reactions:
+ def __init__(self):
+ self.reactions = []
+
+ def __call__(self, ri):
+ self.reactions.append(ri)
+
+ cr = check_reactions()
+ s.reaction_recorder = cr
+
+ pid1 = gfrdbase.place_particle(w, A, [0,0,0])[0]
+ pid2 = gfrdbase.place_particle(w, B, [float(A['radius']) +
+ float(B['radius'])+1e-23,0,0])[0]
+
+ end_time = T
+
+ while s.step(end_time):
+ if len(cr.reactions) != 0:
+ cr.reactions = []
+ return 0, s.t
+
+ p1 = s.world.get_particle(pid1)[1]
+ p2 = s.world.get_particle(pid2)[1]
+
+ distance = w.distance(p1.position, p2.position)
+
+ return distance, s.t
+
+
+if __name__ == '__main__':
+ run(sys.argv[1], float(sys.argv[2]), int(sys.argv[3]))
diff --git a/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_0.ecd b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_0.ecd
new file mode 100644
index 0000000..4d8624d
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_0.ecd
@@ -0,0 +1,62 @@
+#DATA:
+#SIZE: 2 56
+#LABEL: t value avg min max
+#NOTE:
+#
+#----------------------
+0.000000000000000e+00 0.000000000000000e+00
+1.000000047497451e-03 0.000000000000000e+00
+2.000000094994903e-03 1.772702123981063e-10
+9.999999776482582e-03 1.092236061595031e-06
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+8.752915954589844e+01 4.067551422119141e+01
diff --git a/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-1.ecd b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-1.ecd
new file mode 100644
index 0000000..b35df4d
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-1.ecd
@@ -0,0 +1,63 @@
+#DATA:
+#SIZE: 2 57
+#LABEL: t value avg min max
+#NOTE:
+#
+#----------------------
+0.000000000000000e+00 0.000000000000000e+00
+1.000000047497451e-03 0.000000000000000e+00
+2.000000094994903e-03 1.772699764757135e-10
+9.999999776482582e-03 1.092116121981235e-06
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diff --git a/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-2.ecd b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-2.ecd
new file mode 100644
index 0000000..6722e0a
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-2.ecd
@@ -0,0 +1,63 @@
+#DATA:
+#SIZE: 2 57
+#LABEL: t value avg min max
+#NOTE:
+#
+#----------------------
+0.000000000000000e+00 0.000000000000000e+00
+1.000000047497451e-03 0.000000000000000e+00
+2.000000094994903e-03 1.772699764757135e-10
+9.961755946278572e-03 1.074005922419019e-06
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diff --git a/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-3.ecd b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-3.ecd
new file mode 100644
index 0000000..44cffc0
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-3.ecd
@@ -0,0 +1,62 @@
+#DATA:
+#SIZE: 2 56
+#LABEL: t value avg min max
+#NOTE:
+#
+#----------------------
+0.000000000000000e+00 0.000000000000000e+00
+1.000000047497451e-03 0.000000000000000e+00
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diff --git a/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-4.ecd b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-4.ecd
new file mode 100644
index 0000000..d42ffed
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-4.ecd
@@ -0,0 +1,62 @@
+#DATA:
+#SIZE: 2 56
+#LABEL: t value avg min max
+#NOTE:
+#
+#----------------------
+0.000000000000000e+00 0.000000000000000e+00
+1.000000047497451e-03 0.000000000000000e+00
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diff --git a/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-5.ecd b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-5.ecd
new file mode 100644
index 0000000..02cd29e
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-5.ecd
@@ -0,0 +1,61 @@
+#DATA:
+#SIZE: 2 55
+#LABEL: t value avg min max
+#NOTE:
+#
+#----------------------
+0.000000000000000e+00 0.000000000000000e+00
+1.000000047497451e-03 0.000000000000000e+00
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diff --git a/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-6.ecd b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-6.ecd
new file mode 100644
index 0000000..f6efdb4
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/Kpp_ODE_1e-6.ecd
@@ -0,0 +1,61 @@
+#DATA:
+#SIZE: 2 55
+#LABEL: t value avg min max
+#NOTE:
+#
+#----------------------
+0.000000000000000e+00 0.000000000000000e+00
+1.000000047497451e-03 0.000000000000000e+00
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diff --git a/ecell4/egfrd/legacy/samples/mapk/event_ratio.py b/ecell4/egfrd/legacy/samples/mapk/event_ratio.py
new file mode 100644
index 0000000..3caf6df
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/event_ratio.py
@@ -0,0 +1,32 @@
+#!/usr/bin/env python
+
+import numpy
+
+import sys
+import glob
+
+
+file = open(sys.argv[1])
+
+# filepattern.replace('ALL', '*')
+# filelist = glob.glob(filepattern)
+# print filelist
+
+
+events = {}
+
+
+for line in file.readlines():
+ line = line.split()
+ event_type = line[1]
+ t = float(line[0])
+ if events.has_key(event_type):
+ events[event_type].append(t)
+ else:
+ events[event_type] = [t]
+
+total = numpy.sum([len(v) for v in events.values()])
+
+print 'total', total
+for e in events.keys():
+ print e, 'ratio', float(len(events[e]))/total, 't_mean', numpy.mean(events[e])
diff --git a/ecell4/egfrd/legacy/samples/mapk/model1.em b/ecell4/egfrd/legacy/samples/mapk/model1.em
new file mode 100644
index 0000000..1049979
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model1.em
@@ -0,0 +1,189 @@
+Stepper ODEStepper( DE1 ){}
+#Stepper DiscreteEventStepper( NR1 ){}
+
+
+@{MAIN_STEPPER='DE1'}
+@{MAIN_PROCESS='MassActionFluxProcess'}
+@#{MAIN_STEPPER='NR1'}
+@#{MAIN_PROCESS='GillespieProcess'}
+
+@{
+VOL = 1e-15
+#VOL = 1e-14
+N_A = 6.02214e+23
+}
+
+@{
+def C2N( conc ):
+ num = N_A * VOL * conc
+ print round( num )
+}
+
+
+System System( / )
+{
+ StepperID @MAIN_STEPPER;
+
+ Variable Variable( SIZE )
+ {
+ Value @(VOL);
+ }
+
+ Variable Variable( K )
+ {
+ Value @{C2N( 200e-9 )};
+ # SS: 67e-9
+ }
+
+ Variable Variable( KK )
+ {
+ Value @{C2N( 50e-9 )};
+ # SS: 31e-9
+ }
+
+
+ Variable Variable( P )
+ {
+ Value @{C2N( 50e-9 )};
+ # SS: 31e-8
+ }
+
+ Variable Variable( Kp )
+ {
+ Value 0;
+ # SS: 27e-9
+ }
+
+ Variable Variable( Kpp )
+ {
+ Value 0;
+ # SS: 67e-9
+ }
+
+ Variable Variable( K_KK )
+ {
+ Value 0;
+ # 16e-9
+ }
+
+ Variable Variable( Kp_KK )
+ {
+ Value 0;
+ # 16e-9
+ }
+
+ Variable Variable( Kpp_P )
+ {
+ Value 0;
+ # 17e-9
+ }
+
+ Variable Variable( Kp_P )
+ {
+ Value 0;
+ # 1.7e-9
+ }
+
+ Process @(MAIN_PROCESS)( R1 )
+ {
+ VariableReferenceList [ _ :.:K -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:K_KK 1];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R2 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R3 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KK 1 ];
+ k 1.5;
+ }
+
+
+ Process @(MAIN_PROCESS)( R4 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:Kp_KK 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R5 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R6 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:KK 1 ];
+ k 15;
+ }
+
+ Process @(MAIN_PROCESS)( R7 )
+ {
+ VariableReferenceList [ _ :.:Kpp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kpp_P 1 ];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R8 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R9 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:P 1 ];
+ k 1.5;
+ }
+
+ Process @(MAIN_PROCESS)( R10 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kp_P 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R11 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R12 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:P 1 ];
+ k 15;
+ }
+
+
+
+
+
+}
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model1.py b/ecell4/egfrd/legacy/samples/mapk/model1.py
new file mode 100644
index 0000000..a5b25fd
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model1.py
@@ -0,0 +1,151 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+import math
+
+
+
+V_str = sys.argv[1]
+D_ratio_str = sys.argv[2]
+D_mode = sys.argv[3]
+mode = sys.argv[4]
+seq = sys.argv[5]
+T_str = sys.argv[6]
+
+V = float(V_str)
+D_ratio = float(D_ratio_str)
+T = float(T_str)
+
+D_ref = 1e-12
+
+D_move = D_ref * D_ratio
+
+if D_mode == 'normal':
+ D_react = D_move
+elif D_mode == 'fixed':
+ D_react = D_ref
+
+
+
+#V = 1e-15 #liter
+
+L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+s = EGFRDSimulator()
+s.set_world_size(L)
+
+N = 200
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+s.set_matrix_size(matrix_size)
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+model='mapk1'
+
+#D = 2e-12 # run1
+D = 1e-12 # run2
+#D = 5e-13 # run3
+#D = 0.25e-12 # run4
+
+radius = 2.5e-9
+
+m = ParticleModel()
+
+K = m.new_species_type('K', D, radius)
+KK = m.new_species_type('KK', D, radius)
+P = m.new_species_type('P', D, radius)
+Kp = m.new_species_type('Kp', D, radius)
+Kpp = m.new_species_type('Kpp', D, radius)
+K_KK = m.new_species_type('K_KK', D, radius)
+Kp_KK = m.new_species_type('Kp_KK', D, radius)
+Kpp_P = m.new_species_type('Kpp_P', D, radius)
+Kp_P = m.new_species_type('Kp_P', D, radius)
+
+# 1 2 K + KK <-> K_KK
+# 3 K_KK -> Kp + KK
+# 4 5 Kp + KK <-> Kp_KK
+# 6 Kp_KK -> Kpp + KK
+# 7 8 Kpp + P <-> Kpp_P
+# 9 Kpp_P -> Kp + P
+# 10 11 Kp + P <-> Kp_P
+# 12 Kp_P -> K + P
+# 12 Kp_P -> K + P
+# 13 Kpp -> Kp
+# 14 Kp -> K
+
+s.set_model(m)
+
+sigma = radius * 2
+kD = k_D(D_react * 2, sigma)
+
+
+s.throw_in_particles(K, C2N(200e-9, V), box1)
+s.throw_in_particles(KK, C2N(50e-9, V), box1)
+s.throw_in_particles(P, C2N(50e-9, V), box1)
+
+#end_time = .5
+end_time = 0
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+s.reset()
+
+r1 = create_binding_reaction_rule(K, KK, K_KK, k_a(per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(K_KK, K, KK, k_d(1.0, per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r2)
+#r3 = create_unbinding_reaction_rule(K_KK, Kp, KK, k_d(1.5, per_M_to_m3(0.02e9), kD))
+r3 = create_unbinding_reaction_rule(K_KK, Kp, KK, 1.5)
+m.network_rules.add_reaction_rule(r3)
+
+r4 = create_binding_reaction_rule(Kp, KK, Kp_KK, k_a(per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k_d(1.0, per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r5)
+#r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KK, k_d(15.0, per_M_to_m3(0.032e9), kD))
+r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KK, 15.0)
+m.network_rules.add_reaction_rule(r6)
+
+r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k_a(per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k_d(1.0, per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r8)
+#r9 = create_unbinding_reaction_rule(Kpp_P, Kp, P, k_d(1.5, per_M_to_m3(0.02e9), kD))
+r9 = create_unbinding_reaction_rule(Kpp_P, Kp, P, 1.5)
+m.network_rules.add_reaction_rule(r9)
+
+r10 = create_binding_reaction_rule(Kp, P, Kp_P, k_a(per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r10)
+r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k_d(1.0, per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r11)
+#r12 = create_unbinding_reaction_rule(Kp_P, K, P, k_d(15.0, per_M_to_m3(0.032e9), kD))
+r12 = create_unbinding_reaction_rule(Kp_P, K, P, 15.0)
+m.network_rules.add_reaction_rule(r12)
+
+#r13 = create_unimolecular_reaction_rule(Kpp, Kp, 1e-1)
+#m.network_rules.add_reaction_rule(r13)
+#r14 = create_unimolecular_reaction_rule(Kp, K, 1e-1)
+#m.network_rules.add_reaction_rule(r14)
+
+s.set_model(m)
+
+
+l = Logger(logname=model + '_' + '_'.join(sys.argv[1:6]))
+interrupter = FixedIntervalInterrupter(s, 1e-0, l)
+
+l.start(s)
+while s.t < 30:
+ interrupter.step()
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model2.em b/ecell4/egfrd/legacy/samples/mapk/model2.em
new file mode 100644
index 0000000..46061c4
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model2.em
@@ -0,0 +1,273 @@
+Stepper ODEStepper( DE1 ){}
+#Stepper DiscreteEventStepper( NR1 ){}
+
+
+@{MAIN_STEPPER='DE1'}
+@{MAIN_PROCESS='MassActionFluxProcess'}
+@#{MAIN_STEPPER='NR1'}
+@#{MAIN_PROCESS='GillespieProcess'}
+
+@{
+VOL = 1e-15
+#VOL = 1e-14
+N_A = 6.02214e+23
+}
+
+@{
+def C2N( conc ):
+ num = N_A * VOL * conc
+ print round( num )
+}
+
+@{
+ti = 1e-2
+
+import math
+ki = math.log( 2 ) / ti
+}
+
+System System( / )
+{
+ StepperID @MAIN_STEPPER;
+
+ Variable Variable( SIZE )
+ {
+ Value @(VOL);
+ }
+
+ Variable Variable( K )
+ {
+ Value @{C2N( 200e-9 )};
+ # SS: 67e-9
+ }
+
+ Variable Variable( KK )
+ {
+ Value @{C2N( 50e-9 )};
+ # SS: 31e-9
+ }
+
+
+ Variable Variable( P )
+ {
+ Value @{C2N( 50e-9 )};
+ # SS: 31e-8
+ }
+
+ Variable Variable( Kp )
+ {
+ Value 0;
+ # SS: 27e-9
+ }
+
+ Variable Variable( Kpp )
+ {
+ Value 0;
+ # SS: 67e-9
+ }
+
+ Variable Variable( Ki )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kpi )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kppi )
+ {
+ Value 0;
+ }
+
+
+ Variable Variable( K_KK )
+ {
+ Value 0;
+ # 16e-9
+ }
+
+ Variable Variable( Kp_KK )
+ {
+ Value 0;
+ # 16e-9
+ }
+
+ Variable Variable( Kpp_P )
+ {
+ Value 0;
+ # 17e-9
+ }
+
+ Variable Variable( Kp_P )
+ {
+ Value 0;
+ # 1.7e-9
+ }
+
+ Process @(MAIN_PROCESS)( R1 )
+ {
+ VariableReferenceList [ _ :.:K -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:K_KK 1];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R2 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R3a )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KK 1 ];
+# k 1.5;
+ k 0.01;
+ }
+
+# Process @(MAIN_PROCESS)( R3a )
+# {
+# VariableReferenceList [ _ :.:K_KK -1 ]
+# [ _ :.:Kpi 1 ]
+# [ _ :.:KK 1 ];
+# k 1.5;
+# }
+
+# Process @(MAIN_PROCESS)( R3b )
+# {
+# VariableReferenceList [ _ :.:Kpi -1 ]
+# [ _ :.:Kp 1 ];
+# k @ki;
+# }
+
+
+
+ Process @(MAIN_PROCESS)( R4 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:Kp_KK 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R5 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+
+ Process @(MAIN_PROCESS)( R6a )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:KK 1 ];
+ k 15;
+ }
+
+# Process @(MAIN_PROCESS)( R6a )
+# {
+# VariableReferenceList [ _ :.:Kp_KK -1 ]
+# [ _ :.:Kppi 1 ]
+# [ _ :.:KK 1 ];
+# k 15;
+# }
+
+# Process @(MAIN_PROCESS)( R6b )
+# {
+# VariableReferenceList [ _ :.:Kppi -1 ]
+# [ _ :.:Kpp 1 ];
+# k @ki;
+# }
+
+
+ Process @(MAIN_PROCESS)( R7 )
+ {
+ VariableReferenceList [ _ :.:Kpp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kpp_P 1 ];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R8 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+# Process @(MAIN_PROCESS)( R9a )
+# {
+# VariableReferenceList [ _ :.:Kpp_P -1 ]
+# [ _ :.:Kpi 1 ]
+# [ _ :.:P 1 ];
+# k 1.5;
+# }
+
+
+ Process @(MAIN_PROCESS)( R9a )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:P 1 ];
+ k 0.01;
+# k 1.5;
+ }
+
+ # R9b same as R3b
+
+ Process @(MAIN_PROCESS)( R10 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kp_P 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R11 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R12a )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:P 1 ];
+ k 15;
+ }
+
+
+# Process @(MAIN_PROCESS)( R12a )
+# {
+# VariableReferenceList [ _ :.:Kp_P -1 ]
+# [ _ :.:Ki 1 ]
+# [ _ :.:P 1 ];
+# k 15;
+# }
+
+# Process @(MAIN_PROCESS)( R12b )
+# {
+# VariableReferenceList [ _ :.:Ki -1 ]
+# [ _ :.:K 1 ];
+# k @ki;
+# }
+
+
+
+
+
+}
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model2.py b/ecell4/egfrd/legacy/samples/mapk/model2.py
new file mode 100644
index 0000000..9c300ce
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model2.py
@@ -0,0 +1,172 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+import math
+
+model='mapk2'
+
+
+
+V_str = sys.argv[1]
+D_ratio_str = sys.argv[2]
+D_mode = sys.argv[3]
+ti_str = sys.argv[4]
+mode = sys.argv[5]
+seq = sys.argv[6]
+T_str = sys.argv[7]
+
+V = float(V_str)
+D_ratio = float(D_ratio_str)
+ti = float(ti_str)
+T = float(T_str)
+
+if ti == 0:
+ ki = float('inf')
+else:
+ ki = math.log(2) / ti
+
+
+D_ref = 1e-12
+
+D_move = D_ref * D_ratio
+
+if D_mode == 'normal':
+ D_react = D_move
+elif D_mode == 'fixed':
+ D_react = D_ref
+
+
+
+#V = 1e-15 #liter
+
+L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+s = EGFRDSimulator()
+s.set_world_size(L)
+
+N = 200
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+s.set_matrix_size(matrix_size)
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+radius = 2.5e-9
+
+m = ParticleModel()
+
+K = m.new_species_type('K', D_move, radius)
+KK = m.new_species_type('KK', D_move, radius)
+P = m.new_species_type('P', D_move, radius)
+Kp = m.new_species_type('Kp', D_move, radius)
+Kpp = m.new_species_type('Kpp', D_move, radius)
+K_KK = m.new_species_type('K_KK', D_move, radius)
+Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+# inactive forms
+Kpi = m.new_species_type('Kpi', D_move, radius)
+Kppi = m.new_species_type('Kppi', D_move, radius)
+Ki = m.new_species_type('Ki', D_move, radius)
+
+s.set_model(m)
+
+# 1 2 K + KK <-> K_KK
+# 3 K_KK -> Kp + KK
+# 4 5 Kp + KK <-> Kp_KK
+# 6 Kp_KK -> Kpp + KK
+# 7 8 Kpp + P <-> Kpp_P
+# 9 Kpp_P -> Kp + P
+# 10 11 Kp + P <-> Kp_P
+# 12 Kp_P -> K + P
+# 12 Kp_P -> K + P
+# 13 Kpp -> Kp
+# 14 Kp -> K
+
+
+sigma = radius * 2
+kD = k_D(D_react * 2, sigma)
+
+
+s.throw_in_particles(K, C2N(200e-9, V), box1)
+s.throw_in_particles(KK, C2N(50e-9, V), box1)
+s.throw_in_particles(P, C2N(50e-9, V), box1)
+
+# print kD
+# print k_a(per_M_to_m3(0.02e9), kD)
+# print k_a(per_M_to_m3(0.032e9), kD)
+# sys.exit(0)
+
+#end_time = .5
+end_time = 10
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+s.reset()
+
+r1 = create_binding_reaction_rule(K, KK, K_KK, k_a(per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(K_KK, K, KK, k_d(1.0, per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r2)
+#r3 = create_unbinding_reaction_rule(K_KK, Kp, KK, k_d(1.5, per_M_to_m3(0.02e9), kD))
+r3a = create_unbinding_reaction_rule(K_KK, Kpi, KK, 1.5)
+m.network_rules.add_reaction_rule(r3a)
+r3b = create_unimolecular_reaction_rule(Kpi, Kp, ki)
+m.network_rules.add_reaction_rule(r3b)
+
+r4 = create_binding_reaction_rule(Kp, KK, Kp_KK, k_a(per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k_d(1.0, per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r5)
+#r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KK, k_d(15.0, per_M_to_m3(0.032e9), kD))
+r6a = create_unbinding_reaction_rule(Kp_KK, Kppi, KK, 15.0)
+m.network_rules.add_reaction_rule(r6a)
+r6b = create_unimolecular_reaction_rule(Kppi, Kpp, ki)
+m.network_rules.add_reaction_rule(r6b)
+
+r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k_a(per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k_d(1.0, per_M_to_m3(0.02e9), kD))
+m.network_rules.add_reaction_rule(r8)
+#r9 = create_unbinding_reaction_rule(Kpp_P, Kp, P, k_d(1.5, per_M_to_m3(0.02e9), kD))
+r9a = create_unbinding_reaction_rule(Kpp_P, Kpi, P, 1.5)
+m.network_rules.add_reaction_rule(r9a)
+# same as r3b
+#r9b = create_unimolecular_reaction_rule(Kpi, Kp, ki)
+#m.network_rules.add_reaction_rule(r9b)
+
+r10 = create_binding_reaction_rule(Kp, P, Kp_P, k_a(per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r10)
+r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k_d(1.0, per_M_to_m3(0.032e9), kD))
+m.network_rules.add_reaction_rule(r11)
+#r12 = create_unbinding_reaction_rule(Kp_P, K, P, k_d(15.0, per_M_to_m3(0.032e9), kD))
+r12a = create_unbinding_reaction_rule(Kp_P, Ki, P, 15.0)
+m.network_rules.add_reaction_rule(r12a)
+r12b = create_unimolecular_reaction_rule(Ki, K, ki)
+m.network_rules.add_reaction_rule(r12b)
+
+#r13 = UnimolecularReactionRule(Kpp, Kp, 1e-1)
+#s.add_reaction_rule(r13)
+#r14 = UnimolecularReactionRule(Kp, K, 1e-1)
+#s.add_reaction_rule(r14)
+
+s.set_model(m)
+
+l = Logger(logname=model + '_' + '_'.join(sys.argv[1:7]))
+interrupter = FixedIntervalInterrupter(s, 1e-0, l)
+
+l.start(s)
+while s.t < T:
+ interrupter.step()
diff --git a/ecell4/egfrd/legacy/samples/mapk/model3-conc.py b/ecell4/egfrd/legacy/samples/mapk/model3-conc.py
new file mode 100644
index 0000000..82c022f
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model3-conc.py
@@ -0,0 +1,193 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+import math
+
+model='mapk3-c'
+
+V_str = sys.argv[1]
+D_ratio_str = sys.argv[2]
+D_mode = sys.argv[3]
+ti_str = sys.argv[4]
+mode = sys.argv[5]
+T_str = sys.argv[6]
+
+V = float(V_str)
+D_ratio = float(D_ratio_str)
+ti = float(ti_str)
+T = float(T_str)
+
+# This runs the mapk3 model with fixed # of
+# molecules regardless of the volume V.
+# The # of molecules is calculated from
+# given concentration (below) using The
+# V_ref parameter, which does not change.
+
+V_ref = 1e-15
+
+if ti == 0:
+ ki = float('inf')
+else:
+ ki = math.log(2) / ti
+
+
+D_ref = 1e-12
+
+D_move = D_ref * D_ratio
+
+if D_mode == 'normal':
+ D_react = D_move
+elif D_mode == 'fixed':
+ D_react = D_ref
+
+# V in liter, L in meter
+L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+s = EGFRDSimulator()
+s.set_world_size(L)
+
+N = 180
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+s.set_matrix_size(matrix_size)
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+radius = 2.5e-9
+
+m = ParticleModel()
+
+K = m.new_species_type('K', D_move, radius)
+KK = m.new_species_type('KK', D_move, radius)
+P = m.new_species_type('P', D_move, radius)
+Kp = m.new_species_type('Kp', D_move, radius)
+Kpp = m.new_species_type('Kpp', D_move, radius)
+K_KK = m.new_species_type('K_KK', D_move, radius)
+Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+# inactive forms
+KKi = m.new_species_type('KKi', D_move, radius)
+Pi = m.new_species_type('Pi', D_move, radius)
+
+
+# 1 2 K + KK <-> K_KK
+# 3 K_KK -> Kp + KKi
+# 4 5 Kp + KK <-> Kp_KK
+# 6 Kp_KK -> Kpp + KKi
+# 7 8 Kpp + P <-> Kpp_P
+# 9 Kpp_P -> Kp + Pi
+# 10 11 Kp + P <-> Kp_P
+# 12 Kp_P -> K + Pi
+# 13 KKi -> KK
+# 14 Pi -> P
+
+
+sigma = radius * 2
+kD = k_D(D_react * 2, sigma)
+
+N_K = C2N(200e-9, V_ref)
+N_KK = C2N(50e-9, V_ref)
+N_P = C2N(50e-9, V_ref)
+
+
+s.throw_in_particles(K, N_K, box1)
+s.throw_in_particles(KK, N_KK, box1)
+s.throw_in_particles(P, N_P, box1)
+
+# print kD
+# print k_a(per_M_to_m3(0.02e9), kD)
+# print k_a(per_M_to_m3(0.032e9), kD)
+# sys.exit(0)
+
+#end_time = 5
+end_time = 0
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+s.reset()
+k1 = k_a(per_M_to_m3(0.02e9), kD)
+k2 = k_d(1.0, per_M_to_m3(0.02e9), kD)
+k3 = 1.5
+k4 = k_a(per_M_to_m3(0.032e9), kD)
+k5 = k_d(1.0, per_M_to_m3(0.032e9), kD)
+k6 = 15.0
+
+r1 = create_binding_reaction_rule(K, KK, K_KK, k1)
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(K_KK, K, KK, k2)
+m.network_rules.add_reaction_rule(r2)
+r3 = create_unbinding_reaction_rule(K_KK, Kp, KKi, k3)
+m.network_rules.add_reaction_rule(r3)
+
+r4 = create_binding_reaction_rule(Kp, KK, Kp_KK, k4)
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k5)
+m.network_rules.add_reaction_rule(r5)
+r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KKi, k6)
+m.network_rules.add_reaction_rule(r6)
+
+
+r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k1)
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k2)
+m.network_rules.add_reaction_rule(r8)
+r9 = create_unbinding_reaction_rule(Kpp_P, Kp, Pi, k3)
+m.network_rules.add_reaction_rule(r9)
+
+r10 = create_binding_reaction_rule(Kp, P, Kp_P, k4)
+m.network_rules.add_reaction_rule(r10)
+r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k5)
+m.network_rules.add_reaction_rule(r11)
+r12 = create_unbinding_reaction_rule(Kp_P, K, Pi, k6)
+m.network_rules.add_reaction_rule(r12)
+
+
+r13 = create_unimolecular_reaction_rule(KKi, KK, ki)
+m.network_rules.add_reaction_rule(r13)
+r14 = create_unimolecular_reaction_rule(Pi, P, ki)
+m.network_rules.add_reaction_rule(r14)
+
+s.set_model(m);
+
+
+logname = model + '_' + '_'.join(sys.argv[1:6]) + '_' +\
+ os.environ['SGE_TASK_ID']
+l = Logger(logname = logname,
+ comment = '@ model=\'%s\'; D_move=%g; D_react=%g\n' %
+ (model, D_move, D_react) +
+ '#@ V=%s; N_K=%d; N_KK=%d; N_P=%d;\n' %
+ (V_str, N_K, N_KK, N_P) +
+ '#@ k1=%g; k2=%g; k3=%g; k4=%g; k5=%g; k6=%g;\n' %
+ (k1, k2, k3, k4, k5, k6) +
+ '#@ ti=%g; ki=%g;' %
+ (ti, ki))
+
+rfile = open('data/' + logname + '_reactions.dat', 'w')
+
+interrupter = FixedIntervalInterrupter(s, 1e-0, l)
+
+l.start(s)
+while s.t < T:
+ interrupter.step()
+
+ if s.last_reaction:
+ r = s.last_reaction
+ line = '(%18.18g,\t%s,\t%s)\n' % (s.t, r.reactants, r.products)
+ #print line
+ rfile.write(line)
+ rfile.flush()
+ l.log(s, s.t)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model3.em b/ecell4/egfrd/legacy/samples/mapk/model3.em
new file mode 100644
index 0000000..dc93212
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model3.em
@@ -0,0 +1,209 @@
+Stepper ODEStepper( DE1 ){}
+#Stepper DiscreteEventStepper( NR1 ){}
+
+
+@{MAIN_STEPPER='DE1'}
+@{MAIN_PROCESS='MassActionFluxProcess'}
+@#{MAIN_STEPPER='NR1'}
+@#{MAIN_PROCESS='GillespieProcess'}
+
+@{
+VOL = 1e-15
+#VOL = 1e-14
+N_A = 6.02214e+23
+}
+
+@{
+def C2N( conc ):
+ num = N_A * VOL * conc
+ print round( num )
+}
+
+@{
+ti = 1e-6
+
+import math
+ki = math.log( 2 ) / ti
+}
+
+System System( / )
+{
+ StepperID @MAIN_STEPPER;
+
+ Variable Variable( SIZE )
+ {
+ Value @(VOL);
+ }
+
+ Variable Variable( K )
+ {
+ Value @{C2N( 200e-9 )};
+ }
+
+ Variable Variable( KK )
+ {
+ Value @{C2N( 50e-9 )};
+ }
+
+
+ Variable Variable( P )
+ {
+ Value @{C2N( 50e-9 )};
+ }
+
+ Variable Variable( Kp )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kpp )
+ {
+ Value @{C2N( 0 )};
+ }
+
+ Variable Variable( KKi )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Pi )
+ {
+ Value 0;
+ }
+
+ Variable Variable( K_KK )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kp_KK )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kpp_P )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kp_P )
+ {
+ Value 0;
+ }
+
+ Process @(MAIN_PROCESS)( R1 )
+ {
+ VariableReferenceList [ _ :.:K -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:K_KK 1];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R2 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R3 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KKi 1 ];
+ k 1.5;
+ }
+
+ Process @(MAIN_PROCESS)( R4 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:Kp_KK 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R5 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+
+ Process @(MAIN_PROCESS)( R6 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:KKi 1 ];
+ k 15;
+ }
+
+ Process @(MAIN_PROCESS)( R7 )
+ {
+ VariableReferenceList [ _ :.:Kpp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kpp_P 1 ];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R8 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R9 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:Pi 1 ];
+ k 1.5;
+ }
+
+
+ Process @(MAIN_PROCESS)( R10 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kp_P 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R11 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R12 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:Pi 1 ];
+ k 15;
+ }
+
+
+ Process @(MAIN_PROCESS)( R13 )
+ {
+ VariableReferenceList [ _ :.:KKi -1 ]
+ [ _ :.:KK 1 ];
+ k @ki;
+ }
+
+ Process @(MAIN_PROCESS)( R14 )
+ {
+ VariableReferenceList [ _ :.:Pi -1 ]
+ [ _ :.:P 1 ];
+ k @ki;
+ }
+
+
+}
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model3.py b/ecell4/egfrd/legacy/samples/mapk/model3.py
new file mode 100644
index 0000000..7af1b9f
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model3.py
@@ -0,0 +1,187 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+import math
+
+model='mapk3'
+
+V_str = sys.argv[1]
+D_ratio_str = sys.argv[2]
+D_mode = sys.argv[3]
+ti_str = sys.argv[4]
+mode = sys.argv[5]
+T_str = sys.argv[6]
+
+V = float(V_str)
+D_ratio = float(D_ratio_str)
+ti = float(ti_str)
+T = float(T_str)
+
+if ti == 0:
+ ki = float('inf')
+else:
+ ki = math.log(2) / ti
+
+
+D_ref = 1e-12
+
+D_move = D_ref * D_ratio
+
+if D_mode == 'normal':
+ D_react = D_move
+elif D_mode == 'fixed':
+ D_react = D_ref
+
+# V in liter, L in meter
+L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+s = EGFRDSimulator()
+s.set_world_size(L)
+
+N = 180
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+s.set_matrix_size(matrix_size)
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+radius = 2.5e-9
+
+m = ParticleModel()
+
+K = m.new_species_type('K', D_move, radius)
+KK = m.new_species_type('KK', D_move, radius)
+P = m.new_species_type('P', D_move, radius)
+Kp = m.new_species_type('Kp', D_move, radius)
+Kpp = m.new_species_type('Kpp', D_move, radius)
+K_KK = m.new_species_type('K_KK', D_move, radius)
+Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+# inactive forms
+KKi = m.new_species_type('KKi', D_move, radius)
+Pi = m.new_species_type('Pi', D_move, radius)
+
+s.set_model(m)
+
+# 1 2 K + KK <-> K_KK
+# 3 K_KK -> Kp + KKi
+# 4 5 Kp + KK <-> Kp_KK
+# 6 Kp_KK -> Kpp + KKi
+# 7 8 Kpp + P <-> Kpp_P
+# 9 Kpp_P -> Kp + Pi
+# 10 11 Kp + P <-> Kp_P
+# 12 Kp_P -> K + Pi
+# 13 KKi -> KK
+# 14 Pi -> P
+
+
+sigma = radius * 2
+kD = k_D(D_react * 2, sigma)
+
+N_K = C2N(200e-9, V)
+N_KK = C2N(50e-9, V)
+N_P = C2N(50e-9, V)
+
+
+s.throw_in_particles(K, N_K, box1)
+s.throw_in_particles(KK, N_KK, box1)
+s.throw_in_particles(P, N_P, box1)
+
+# print kD
+# print k_a(per_M_to_m3(0.02e9), kD)
+# print k_a(per_M_to_m3(0.032e9), kD)
+# sys.exit(0)
+
+#end_time = 5
+end_time = 0
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+s.reset()
+k1 = k_a(per_M_to_m3(0.02e9), kD)
+k2 = k_d(1.0, per_M_to_m3(0.02e9), kD)
+k3 = 1.5
+k4 = k_a(per_M_to_m3(0.032e9), kD)
+k5 = k_d(1.0, per_M_to_m3(0.032e9), kD)
+k6 = 15.0
+
+r1 = create_binding_reaction_rule(K, KK, K_KK, k1)
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(K_KK, K, KK, k2)
+m.network_rules.add_reaction_rule(r2)
+r3 = create_unbinding_reaction_rule(K_KK, Kp, KKi, k3)
+m.network_rules.add_reaction_rule(r3)
+
+r4 = create_binding_reaction_rule(Kp, KK, Kp_KK, k4)
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k5)
+m.network_rules.add_reaction_rule(r5)
+r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KKi, k6)
+m.network_rules.add_reaction_rule(r6)
+
+
+r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k1)
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k2)
+m.network_rules.add_reaction_rule(r8)
+r9 = create_unbinding_reaction_rule(Kpp_P, Kp, Pi, k3)
+m.network_rules.add_reaction_rule(r9)
+
+r10 = create_binding_reaction_rule(Kp, P, Kp_P, k4)
+m.network_rules.add_reaction_rule(r10)
+r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k5)
+m.network_rules.add_reaction_rule(r11)
+r12 = create_unbinding_reaction_rule(Kp_P, K, Pi, k6)
+m.network_rules.add_reaction_rule(r12)
+
+
+r13 = create_unimolecular_reaction_rule(KKi, KK, ki)
+m.network_rules.add_reaction_rule(r13)
+r14 = create_unimolecular_reaction_rule(Pi, P, ki)
+m.network_rules.add_reaction_rule(r14)
+
+s.set_model(m)
+
+
+logname = model + '_' + '_'.join(sys.argv[1:6]) + '_' +\
+ os.environ['SGE_TASK_ID']
+l = Logger(logname = logname,
+ comment = '@ model=\'%s\'; D_move=%g; D_react=%g\n' %
+ (model, D_move, D_react) +
+ '#@ V=%s; N_K=%d; N_KK=%d; N_P=%d;\n' %
+ (V_str, N_K, N_KK, N_P) +
+ '#@ k1=%g; k2=%g; k3=%g; k4=%g; k5=%g; k6=%g;\n' %
+ (k1, k2, k3, k4, k5, k6) +
+ '#@ ti=%g; ki=%g;' %
+ (ti, ki))
+
+rfile = open('data/' + logname + '_reactions.dat', 'w')
+
+interrupter = FixedIntervalInterrupter(s, 1e-0, l)
+
+l.start(s)
+while s.t < T:
+ interrupter.step()
+
+ if s.last_reaction:
+ r = s.last_reaction
+ line = '(%18.18g,\t%s,\t%s)\n' % (s.t, r.reactants, r.products)
+ #print line
+ rfile.write(line)
+ rfile.flush()
+
+ l.log(s, s.t)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model4-processive.em b/ecell4/egfrd/legacy/samples/mapk/model4-processive.em
new file mode 100644
index 0000000..e42ce9a
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model4-processive.em
@@ -0,0 +1,159 @@
+Stepper ODEStepper( DE1 ){}
+#Stepper DiscreteEventStepper( NR1 ){}
+
+
+@{MAIN_STEPPER='DE1'}
+@{MAIN_PROCESS='MassActionFluxProcess'}
+@#{MAIN_STEPPER='NR1'}
+@#{MAIN_PROCESS='GillespieProcess'}
+
+@{
+VOL = 1e-15
+#VOL = 1e-14
+N_A = 6.02214e+23
+}
+
+@{
+def C2N( conc ):
+ num = N_A * VOL * conc
+ print round( num )
+}
+
+@#{
+# Kpp_ratio=.1
+# K_ratio = 1.0 - Kpp_ratio
+
+# N_K = N_A * VOL * 500e-9 * K_ratio
+# N_Kpp = N_A * VOL * 500e-9 * Kpp_ratio
+# }
+
+System System( / )
+{
+ StepperID @MAIN_STEPPER;
+
+ Variable Variable( SIZE )
+ {
+ Value @(VOL);
+ }
+
+ Variable Variable( K )
+ {
+ Value 0;
+ }
+
+ Variable Variable( KK )
+ {
+ Value @{C2N( 50e-9 )};
+ }
+
+
+ Variable Variable( P )
+ {
+ Value @{C2N( 50e-9 )};
+ }
+
+ Variable Variable( Kp )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kpp )
+ {
+ Value 0;
+ }
+
+ Variable Variable( KKi )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Pi )
+ {
+ Value 0;
+ }
+
+ Variable Variable( K_KK )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kp_KK )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kpp_P )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kp_P )
+ {
+ Value 0;
+ }
+
+ Process @(MAIN_PROCESS)( R1 )
+ {
+ VariableReferenceList [ _ :.:K -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:K_KK 1];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R2 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R3 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:Kp_KK 1 ];
+ k 1.5;
+ }
+
+ Process @(MAIN_PROCESS)( R4 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:KK 1 ];
+ k 15;
+ }
+
+ Process @(MAIN_PROCESS)( R5 )
+ {
+ VariableReferenceList [ _ :.:Kpp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kpp_P 1 ];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R6 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R7 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kp_P 1 ];
+ k 1.5;
+ }
+
+
+ Process @(MAIN_PROCESS)( R8 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:P 1 ];
+ k 15;
+ }
+
+}
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model4.em b/ecell4/egfrd/legacy/samples/mapk/model4.em
new file mode 100644
index 0000000..3a6accf
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model4.em
@@ -0,0 +1,210 @@
+Stepper ODEStepper( DE1 ){}
+#Stepper DiscreteEventStepper( NR1 ){}
+
+
+@{MAIN_STEPPER='DE1'}
+@{MAIN_PROCESS='MassActionFluxProcess'}
+@#{MAIN_STEPPER='NR1'}
+@#{MAIN_PROCESS='GillespieProcess'}
+
+@{
+VOL = 1e-15
+#VOL = 1e-14
+N_A = 6.02214e+23
+}
+
+@{
+def C2N( conc ):
+ num = N_A * VOL * conc
+ print round( num )
+}
+
+@#{
+# Kpp_ratio=.1
+# K_ratio = 1.0 - Kpp_ratio
+
+# N_K = N_A * VOL * 500e-9 * K_ratio
+# N_Kpp = N_A * VOL * 500e-9 * Kpp_ratio
+# }
+
+System System( / )
+{
+ StepperID @MAIN_STEPPER;
+
+ Variable Variable( SIZE )
+ {
+ Value @(VOL);
+ }
+
+ Variable Variable( K )
+ {
+ Value 0;
+ }
+
+ Variable Variable( KK )
+ {
+ Value @{C2N( 50e-9 )};
+ }
+
+
+ Variable Variable( P )
+ {
+ Value @{C2N( 50e-9 )};
+ }
+
+ Variable Variable( Kp )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kpp )
+ {
+ Value 0;
+ }
+
+ Variable Variable( KKi )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Pi )
+ {
+ Value 0;
+ }
+
+ Variable Variable( K_KK )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kp_KK )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kpp_P )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Kp_P )
+ {
+ Value 0;
+ }
+
+ Process @(MAIN_PROCESS)( R1 )
+ {
+ VariableReferenceList [ _ :.:K -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:K_KK 1];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R2 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R3 )
+ {
+ VariableReferenceList [ _ :.:K_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KKi 1 ];
+ k 1.5;
+ }
+
+ Process @(MAIN_PROCESS)( R4 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:KK -1 ]
+ [ _ :.:Kp_KK 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R5 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:KK 1 ];
+ k 1;
+ }
+
+
+ Process @(MAIN_PROCESS)( R6 )
+ {
+ VariableReferenceList [ _ :.:Kp_KK -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:KKi 1 ];
+ k 15;
+ }
+
+ Process @(MAIN_PROCESS)( R7 )
+ {
+ VariableReferenceList [ _ :.:Kpp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kpp_P 1 ];
+ k @( 0.02 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R8 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kpp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R9 )
+ {
+ VariableReferenceList [ _ :.:Kpp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:Pi 1 ];
+ k 1.5;
+ }
+
+
+ Process @(MAIN_PROCESS)( R10 )
+ {
+ VariableReferenceList [ _ :.:Kp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:Kp_P 1 ];
+ k @( 0.032 * 1e9 );
+ }
+
+ Process @(MAIN_PROCESS)( R11 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:Kp 1 ]
+ [ _ :.:P 1 ];
+ k 1;
+ }
+
+ Process @(MAIN_PROCESS)( R12 )
+ {
+ VariableReferenceList [ _ :.:Kp_P -1 ]
+ [ _ :.:K 1 ]
+ [ _ :.:Pi 1 ];
+ k 15;
+ }
+
+
+ Process @(MAIN_PROCESS)( R13 )
+ {
+ VariableReferenceList [ _ :.:KKi -1 ]
+ [ _ :.:KK 1 ];
+ k 0; # set by the script
+ }
+
+ Process @(MAIN_PROCESS)( R14 )
+ {
+ VariableReferenceList [ _ :.:Pi -1 ]
+ [ _ :.:P 1 ];
+ k 0; # set by the script
+ }
+
+
+}
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model4.py b/ecell4/egfrd/legacy/samples/mapk/model4.py
new file mode 100644
index 0000000..e0851ae
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model4.py
@@ -0,0 +1,192 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+import math
+
+model='mapk4'
+
+V_str = sys.argv[1]
+D_ratio_str = sys.argv[2]
+D_mode = sys.argv[3]
+N_K_total_str = sys.argv[4]
+Kpp_ratio_str = sys.argv[5]
+ti_str = sys.argv[6]
+mode = sys.argv[7]
+seq = sys.argv[8]
+T_str = sys.argv[9]
+
+V = float(V_str)
+D_ratio = float(D_ratio_str)
+ti = float(ti_str)
+N_K_total = int(N_K_total_str)
+Kpp_ratio = float(Kpp_ratio_str)
+T = float(T_str)
+
+if ti == 0:
+ ki = float('inf')
+else:
+ ki = math.log(2) / ti
+
+
+D_ref = 1e-12
+
+D_move = D_ref * D_ratio
+
+if D_mode == 'normal':
+ D_react = D_move
+elif D_mode == 'fixed':
+ D_react = D_ref
+
+# V in liter, L in meter
+L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+s = EGFRDSimulator()
+s.set_world_size(L)
+
+N = 300
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+s.set_matrix_size(matrix_size)
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+radius = 2.5e-9
+
+m = ParticleModel()
+
+K = m.new_species_type('K', D_move, radius)
+KK = m.new_species_type('KK', D_move, radius)
+P = m.new_species_type('P', D_move, radius)
+Kp = m.new_species_type('Kp', D_move, radius)
+Kpp = m.new_species_type('Kpp', D_move, radius)
+K_KK = m.new_species_type('K_KK', D_move, radius)
+Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+# inactive forms
+KKi = m.new_species_type('KKi', D_move, radius)
+Pi = m.new_species_type('Pi', D_move, radius)
+
+s.set_model(m)
+
+# 1 2 K + KK <-> K_KK
+# 3 K_KK -> Kp + KKi
+# 4 5 Kp + KK <-> Kp_KK
+# 6 Kp_KK -> Kpp + KKi
+# 7 8 Kpp + P <-> Kpp_P
+# 9 Kpp_P -> Kp + Pi
+# 10 11 Kp + P <-> Kp_P
+# 12 Kp_P -> K + Pi
+# 13 KKi -> KK
+# 14 Pi -> P
+
+
+sigma = radius * 2
+kD = k_D(D_react * 2, sigma)
+
+N_Kpp = int(N_K_total * Kpp_ratio)
+N_K = N_K_total - N_Kpp
+N_KK = C2N(50e-9, V)
+N_P = C2N(50e-9, V)
+
+
+s.throw_in_particles(Kpp, N_Kpp, box1)
+s.throw_in_particles(K, N_K, box1)
+s.throw_in_particles(KK, N_KK, box1)
+s.throw_in_particles(P, N_P, box1)
+
+# print kD
+# print k_a(per_M_to_m3(0.02e9), kD)
+# print k_a(per_M_to_m3(0.032e9), kD)
+# sys.exit(0)
+
+end_time = 5
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+s.reset()
+k1 = k_a(per_M_to_m3(0.02e9), kD)
+k2 = k_d(1.0, per_M_to_m3(0.02e9), kD)
+k3 = 1.5
+k4 = k_a(per_M_to_m3(0.032e9), kD)
+k5 = k_d(1.0, per_M_to_m3(0.032e9), kD)
+k6 = 15.0
+
+r1 = create_binding_reaction_rule(K, KK, K_KK, k1)
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(K_KK, K, KK, k2)
+m.network_rules.add_reaction_rule(r2)
+r3 = create_unbinding_reaction_rule(K_KK, Kp, KKi, k3)
+m.network_rules.add_reaction_rule(r3)
+
+r4 = create_binding_reaction_rule(Kp, KK, Kp_KK, k4)
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k5)
+m.network_rules.add_reaction_rule(r5)
+r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KKi, k6)
+m.network_rules.add_reaction_rule(r6)
+
+
+r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k1)
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k2)
+m.network_rules.add_reaction_rule(r8)
+r9 = create_unbinding_reaction_rule(Kpp_P, Kp, Pi, k3)
+m.network_rules.add_reaction_rule(r9)
+
+r10 = create_binding_reaction_rule(Kp, P, Kp_P, k4)
+m.network_rules.add_reaction_rule(r10)
+r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k5)
+m.network_rules.add_reaction_rule(r11)
+r12 = create_unbinding_reaction_rule(Kp_P, K, Pi, k6)
+m.network_rules.add_reaction_rule(r12)
+
+
+r13 = create_unimolecular_reaction_rule(KKi, KK, ki)
+m.network_rules.add_reaction_rule(r13)
+r14 = create_unimolecular_reaction_rule(Pi, P, ki)
+m.network_rules.add_reaction_rule(r14)
+
+s.set_model(m)
+
+
+logname = model + '_' + '_'.join(sys.argv[1:9])
+l = Logger(logname = logname,
+ comment = '@ model=\'%s\'; D_move=%g; D_react=%g\n' %
+ (model, D_move, D_react) +
+ '#@ V=%s; N_K_total=%d; N_K=%d; N_Kpp=%d; N_KK=%d; N_P=%d;\n' %
+ (V_str, N_K_total, N_K, N_Kpp, N_KK, N_P) +
+ '#@ k1=%g; k2=%g; k3=%g; k4=%g; k5=%g; k6=%g;\n' %
+ (k1, k2, k3, k4, k5, k6) +
+ '#@ ti=%g; ki=%g;' %
+ (ti, ki))
+
+rfile = open('data/' + logname + '_reactions.dat', 'w')
+
+interrupter = FixedIntervalInterrupter(s, 1e-0, l)
+
+l.start(s)
+while s.t < T:
+ interrupter.step()
+
+ if s.last_reaction:
+ r = s.last_reaction
+ line = '(%18.18g,\t%s,\t%s)\n' % (s.t, r.reactants, r.products)
+ #print line
+ rfile.write(line)
+ rfile.flush()
+
+ l.log(s, s.t)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model5.py b/ecell4/egfrd/legacy/samples/mapk/model5.py
new file mode 100644
index 0000000..e8711b3
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model5.py
@@ -0,0 +1,196 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+import math
+
+model='mapk5'
+
+V_str = sys.argv[1]
+D_ratio_str = sys.argv[2]
+N_KK_str = sys.argv[3]
+N_P_str = sys.argv[4]
+N_K_total_str = sys.argv[5]
+ti_str = sys.argv[6]
+T_str = sys.argv[7]
+
+V = float(V_str)
+D_ratio = float(D_ratio_str)
+ti = float(ti_str)
+
+N_KK = int(N_KK_str)
+N_P = int(N_P_str)
+N_K_total = int(N_K_total_str)
+
+# N_K == N_Kpp
+N_K = N_K_total * .5
+N_Kpp = N_K
+
+T = float(T_str)
+
+if ti == 0:
+ ki = float('inf')
+else:
+ ki = math.log(2) / ti
+
+
+D_ref = 1e-12
+
+D_move = D_ref * D_ratio
+
+D_mode = 'fixed'
+
+if D_mode == 'normal':
+ D_react = D_move
+elif D_mode == 'fixed':
+ D_react = D_ref
+else:
+ raise 'unexpected value'
+
+# V in liter, L in meter
+L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+s = EGFRDSimulator()
+s.set_world_size(L)
+
+N = 300
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+s.set_matrix_size(matrix_size)
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+radius = 2.5e-9
+
+m = ParticleModel()
+
+K = m.new_species_type('K', D_move, radius)
+KK = m.new_species_type('KK', D_move, radius)
+P = m.new_species_type('P', D_move, radius)
+Kp = m.new_species_type('Kp', D_move, radius)
+Kpp = m.new_species_type('Kpp', D_move, radius)
+K_KK = m.new_species_type('K_KK', D_move, radius)
+Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+# inactive forms
+KKi = m.new_species_type('KKi', D_move, radius)
+Pi = m.new_species_type('Pi', D_move, radius)
+
+s.set_model(m)
+
+# 1 2 K + KK <-> K_KK
+# 3 K_KK -> Kp + KKi
+# 4 5 Kp + KK <-> Kp_KK
+# 6 Kp_KK -> Kpp + KKi
+# 7 8 Kpp + P <-> Kpp_P
+# 9 Kpp_P -> Kp + Pi
+# 10 11 Kp + P <-> Kp_P
+# 12 Kp_P -> K + Pi
+# 13 KKi -> KK
+# 14 Pi -> P
+
+
+sigma = radius * 2
+kD = k_D(D_react * 2, sigma)
+
+s.throw_in_particles(Kpp, N_Kpp, box1)
+s.throw_in_particles(K, N_K, box1)
+s.throw_in_particles(KK, N_KK, box1)
+s.throw_in_particles(P, N_P, box1)
+
+# print kD
+# print k_a(per_M_to_m3(0.02e9), kD)
+# print k_a(per_M_to_m3(0.032e9), kD)
+# sys.exit(0)
+
+end_time = 5
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+s.reset()
+k1 = k_a(per_M_to_m3(0.02e9), kD)
+k2 = k_d(1.0, per_M_to_m3(0.02e9), kD)
+k3 = 1.5
+k4 = k_a(per_M_to_m3(0.032e9), kD)
+k5 = k_d(1.0, per_M_to_m3(0.032e9), kD)
+k6 = 15.0
+
+r1 = create_binding_reaction_rule(K, KK, K_KK, k1)
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(K_KK, K, KK, k2)
+m.network_rules.add_reaction_rule(r2)
+r3 = create_unbinding_reaction_rule(K_KK, Kp, KKi, k3)
+m.network_rules.add_reaction_rule(r3)
+
+r4 = create_binding_reaction_rule(Kp, KK, Kp_KK, k4)
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k5)
+m.network_rules.add_reaction_rule(r5)
+r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KKi, k6)
+m.network_rules.add_reaction_rule(r6)
+
+
+r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k1)
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k2)
+m.network_rules.add_reaction_rule(r8)
+r9 = create_unbinding_reaction_rule(Kpp_P, Kp, Pi, k3)
+m.network_rules.add_reaction_rule(r9)
+
+r10 = create_binding_reaction_rule(Kp, P, Kp_P, k4)
+m.network_rules.add_reaction_rule(r10)
+r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k5)
+m.network_rules.add_reaction_rule(r11)
+r12 = create_unbinding_reaction_rule(Kp_P, K, Pi, k6)
+m.network_rules.add_reaction_rule(r12)
+
+
+r13 = create_unimolecular_reaction_rule(KKi, KK, ki)
+m.network_rules.add_reaction_rule(r13)
+r14 = create_unimolecular_reaction_rule(Pi, P, ki)
+m.network_rules.add_reaction_rule(r14)
+
+s.set_model(m)
+
+
+logname = model + '_' + '_'.join(sys.argv[1:7]) + '_' +\
+ os.environ['SGE_TASK_ID']
+l = Logger(logname = logname,
+ comment = '@ model=\'%s\'; D_move=%g; D_react=%g\n' %
+ (model, D_move, D_react) +
+ '#@ V=%s; N_K_total=%d; N_K=%d; N_Kpp=%d; N_KK=%d; N_P=%d;\n' %
+ (V_str, N_K_total, N_K, N_Kpp, N_KK, N_P) +
+ '#@ k1=%g; k2=%g; k3=%g; k4=%g; k5=%g; k6=%g;\n' %
+ (k1, k2, k3, k4, k5, k6) +
+ '#@ ti=%g; ki=%g;' %
+ (ti, ki))
+
+rfile = open('data/' + logname + '_reactions.dat', 'w')
+
+interrupter = FixedIntervalInterrupter(s, 1e-0, l)
+
+l.start(s)
+while s.t < T:
+ interrupter.step()
+
+ if s.last_reaction:
+ r = s.last_reaction
+ line = '(%18.18g,\t%s,\t%s)\n' % (s.t, r.reactants, r.products)
+ #print line
+ rfile.write(line)
+ rfile.flush()
+
+ l.log(s, s.t)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/model6.py b/ecell4/egfrd/legacy/samples/mapk/model6.py
new file mode 100644
index 0000000..e39bbe4
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/model6.py
@@ -0,0 +1,175 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+import math
+
+
+# PROCESSIVE MODEL
+
+model='mapk6'
+
+V_str = sys.argv[1]
+D_ratio_str = sys.argv[2]
+N_KK_str = sys.argv[3]
+N_P_str = sys.argv[4]
+N_K_total_str = sys.argv[5]
+ti_str = sys.argv[6] # DUMMY
+T_str = sys.argv[7]
+
+V = float(V_str)
+D_ratio = float(D_ratio_str)
+ti = float(ti_str)
+
+N_KK = int(N_KK_str)
+N_P = int(N_P_str)
+N_K_total = int(N_K_total_str)
+
+# N_K == N_Kpp
+N_K = N_K_total * .5
+N_Kpp = N_K
+
+T = float(T_str)
+
+if ti == 0:
+ ki = float('inf')
+else:
+ ki = math.log(2) / ti
+
+
+D_ref = 1e-12
+
+D_move = D_ref * D_ratio
+
+D_mode = 'fixed'
+
+if D_mode == 'normal':
+ D_react = D_move
+elif D_mode == 'fixed':
+ D_react = D_ref
+else:
+ raise 'unexpected value'
+
+# V in liter, L in meter
+L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+s = EGFRDSimulator()
+s.set_world_size(L)
+
+N = 300
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+s.set_matrix_size(matrix_size)
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+radius = 2.5e-9
+
+K = m.new_species_type('K', D_move, radius)
+KK = m.new_species_type('KK', D_move, radius)
+P = m.new_species_type('P', D_move, radius)
+Kp = m.new_species_type('Kp', D_move, radius)
+Kpp = m.new_species_type('Kpp', D_move, radius)
+K_KK = m.new_species_type('K_KK', D_move, radius)
+Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+# inactive forms
+KKi = m.new_species_type('KKi', D_move, radius)
+Pi = m.new_species_type('Pi', D_move, radius)
+
+
+
+# 1 2 K + KK <-> K_KK
+# 3 K_KK -> Kp_KK
+# 4 Kp_KK -> Kpp + KK
+# 5 6 Kpp + P <-> Kpp_P
+# 7 Kpp_P -> Kp_P
+# 8 Kp_P <-> K + P
+
+
+sigma = radius * 2
+kD = k_D(D_react * 2, sigma)
+
+s.throw_in_particles(Kpp, N_Kpp, box1)
+s.throw_in_particles(K, N_K, box1)
+s.throw_in_particles(KK, N_KK, box1)
+s.throw_in_particles(P, N_P, box1)
+
+# print kD
+# print k_a(per_M_to_m3(0.02e9), kD)
+# print k_a(per_M_to_m3(0.032e9), kD)
+# sys.exit(0)
+
+end_time = 5
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+s.reset()
+k1 = k_a(per_M_to_m3(0.02e9), kD)
+k2 = k_d(1.0, per_M_to_m3(0.02e9), kD)
+k3 = 1.5
+k4 = k_a(per_M_to_m3(0.032e9), kD)
+k5 = k_d(1.0, per_M_to_m3(0.032e9), kD)
+k6 = 15.0
+
+r1 = create_binding_reaction_rule(K, KK, K_KK, k1)
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(K_KK, K, KK, k2)
+m.network_rules.add_reaction_rule(r2)
+r3 = create_unimolecular_reaction_rule(K_KK, Kp_KK, k3)
+m.network_rules.add_reaction_rule(r3)
+r4 = create_unbinding_reaction_rule(Kp_KK, Kpp, KK, k6)
+m.network_rules.add_reaction_rule(r4)
+
+
+r5 = create_binding_reaction_rule(Kpp, P, Kpp_P, k1)
+m.network_rules.add_reaction_rule(r5)
+r6 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k2)
+m.network_rules.add_reaction_rule(r6)
+r7 = create_unimolecular_reaction_rule(Kpp_P, Kp_P,k3)
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(Kp_P, K, P, k6)
+m.network_rules.add_reaction_rule(r8)
+
+
+logname = model + '_' + '_'.join(sys.argv[1:7]) + '_' +\
+ os.environ['SGE_TASK_ID']
+l = Logger(logname = logname,
+ comment = '@ model=\'%s\'; D_move=%g; D_react=%g\n' %
+ (model, D_move, D_react) +
+ '#@ V=%s; N_K_total=%d; N_K=%d; N_Kpp=%d; N_KK=%d; N_P=%d;\n' %
+ (V_str, N_K_total, N_K, N_Kpp, N_KK, N_P) +
+ '#@ k1=%g; k2=%g; k3=%g; k4=%g; k5=%g; k6=%g;\n' %
+ (k1, k2, k3, k4, k5, k6) +
+ '#@ ti=%g; ki=%g;' %
+ (ti, ki))
+
+rfile = open('data/' + logname + '_reactions.dat', 'w')
+
+interrupter = FixedIntervalInterrupter(s, 1e-0, l)
+
+l.start(s)
+while s.t < T:
+ interrupter.step()
+
+ if s.last_reaction:
+ r = s.last_reaction
+ line = '(%18.18g,\t%s,\t%s)\n' % (s.t, r.reactants, r.products)
+ #print line
+ rfile.write(line)
+ rfile.flush()
+
+ l.log(s, s.T)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/plot_mean.py b/ecell4/egfrd/legacy/samples/mapk/plot_mean.py
new file mode 100644
index 0000000..6fd53e2
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/plot_mean.py
@@ -0,0 +1,176 @@
+#!/usr/bin/env python
+
+#python mapk/plot_mean.py 09/data/mapk3_1e-15_0.25_fixed_0_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.5_fixed_0_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_0_normal_ALL_tc.dat 09/data/mapk3_1e-15_2_fixed_0_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_0_normal_ALL_tc.dat
+
+# python mapk/plot_mean.py 09/data/mapk3_1e-15_0.25_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.5_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_2_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-2_normal_ALL_tc.dat
+
+# python mapk/plot_mean.py 09/data/mapk3_1e-15_0.25_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.5_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_2_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-6_normal_ALL_tc.dat
+
+# python mapk/plot_mean.py 09/data/mapk3_1e-15_4_fixed_0_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-5_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-4_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-3_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-1_normal_ALL_tc.dat
+
+
+# with lower D, ti=1e-6
+# python plot_mean.py 09-3/data/mapk3_1e-15_0.03125_fixed_1e-6_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.0625_fixed_1e-6_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.125_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.25_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.5_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_2_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-6_normal_ALL_tc.dat
+
+# less # of data set
+# python plot_mean.py 09-3/data/mapk3_1e-15_0.03125_fixed_1e-6_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.0625_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.25_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-6_normal_ALL_tc.dat
+
+
+# with lower D, ti=1e-2
+# python plot_mean.py 09-3/data/mapk3_1e-15_0.03125_fixed_1e-2_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.0625_fixed_1e-2_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.125_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.25_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.5_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_2_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-2_normal_ALL_tc.dat
+
+# less # of data set
+# python plot_mean.py 09-3/data/mapk3_1e-15_0.03125_fixed_1e-2_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.0625_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.25_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-2_normal_ALL_tc.dat
+
+
+ODE_file = '/home/shafi/wrk/epdp/samples/mapk/Kpp_ODE_1e-6.ecd'
+
+
+import sys
+import os
+import glob
+
+import numpy
+import scipy.io
+
+from matplotlib.pylab import *
+
+def load_header(filename):
+ file = open(filename)
+ header = []
+ for line in file.readlines():
+ if line[0:2] == '#@':
+ hline = line[2:].lstrip()
+ header.append(hline)
+
+ return header
+
+def resample(x, y, newx):
+
+ indices = numpy.searchsorted(x, newx)
+
+ indices = indices.clip(0, len(y) - 1)
+ #print indices, len(y)
+
+ return y.take(indices)
+
+
+def add_columns(data, ycolumns):
+
+ y = numpy.array([data[:,col] for col in ycolumns])
+
+ y = y.sum(0)
+
+ return y
+
+
+def load_data(filename):
+ ycolumns = [1, ]
+ #ycolumns = [2,6]
+ #ycolumns = [3,5]
+ #ycolumns = [2,6,3,5]
+
+ header = load_header(filename)
+ print header
+ for l in header:
+ exec(l)
+
+ #data = numpy.loadtxt(filename)
+ data = load(filename)
+ x = data[:,0]
+ y = add_columns(data, ycolumns)
+
+ return x, y
+
+
+def plot_file(filename, lp='-'):
+
+ x, y = load_data(filename)
+
+ #plot_theory(N_K, N_P, Keq, x[-1])
+ plot(x, y, lp)
+
+ #psd(y)
+ #ylim(1, 5e4)
+
+def plot_mean(filelist, end, l=''):
+
+ start = 0.
+ interval = (end-start) / 1000.
+ rx = numpy.mgrid[start:end:interval]
+
+ data = []
+
+ assert filelist
+
+ for filename in filelist:
+ print 'file ', filename
+ x, y = load_data(filename)
+ print x,y
+ ry = resample(x, y, rx)
+ print ry.shape
+ data.append(ry)
+
+ mry = numpy.array(data).mean(0)
+
+
+ plot(rx, mry, label=l)
+
+
+def plot_mean_pattern(pattern, end):
+ globpattern = pattern.replace('ALL','*')
+
+ l = os.path.basename(os.path.splitext(pattern)[0])
+ print 'pattern ', l
+
+ filelist = glob.glob(globpattern)
+
+ plot_mean(filelist, end)
+
+
+if __name__ == '__main__':
+
+
+ import glob
+ import os
+
+ xmax = 60
+
+ for pattern in sys.argv[1:]:
+ #for pattern in sys.argv[1:3]:
+ plot_mean_pattern(pattern, xmax)
+
+
+ plot_file(ODE_file, 'k-')
+
+ xticks(size=20)
+ yticks(size=20)
+
+ xlim(0, xmax)
+ ylim(0, 60)
+
+ xlabel(r'Time [s]', size=22)
+ ylabel(r'#Kpp', size=22)
+
+
+ leg =legend( (r'$D=0.03 \ \ {\rm \mu m^2 / s}$',
+ r'$D=0.06 \ \ {\rm \mu m^2 / s}$',
+# r'$D=0.13 \ \ {\rm \mu m^2 / s}$',
+ r'$D=0.25 \ \ {\rm \mu m^2 / s}$',
+ r'$D=1.0 \ \ {\rm \mu m^2 / s}$',
+ r'$D=4.0 \ \ {\rm \mu m^2 / s}$',
+ r'${\rm ODE} (D=1 \ {\rm \mu m^2 / s})$',
+ ),
+ loc=4,
+ shadow=True,
+ borderpad=0.05
+ )
+ for l in leg.get_lines():
+ l.set_linewidth(1.5) # the legend line width
+
+
+#title(figtitle)
+
+#savefig('figs/' + figtitle + '.png', dpi=80)
+
+ show()
diff --git a/ecell4/egfrd/legacy/samples/mapk/plot_response_time.py b/ecell4/egfrd/legacy/samples/mapk/plot_response_time.py
new file mode 100644
index 0000000..b395bac
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/plot_response_time.py
@@ -0,0 +1,270 @@
+#!/usr/bin/env python
+
+
+# ti=1e-6
+# python plot_response_time.py 09-3/data/mapk3_1e-15_0.03125_fixed_1e-6_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.0625_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.25_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-6_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-6_normal_ALL_tc.dat
+
+
+# ti=1e-2
+# python plot_response_time.py 09-3/data/mapk3_1e-15_0.03125_fixed_1e-2_normal_ALL_tc.dat 09-3/data/mapk3_1e-15_0.0625_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_0.25_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_1_fixed_1e-2_normal_ALL_tc.dat 09/data/mapk3_1e-15_4_fixed_1e-2_normal_ALL_tc.dat
+
+
+#ODE_file_m6 = '/home/shafi/wrk/epdp/samples/mapk/Kpp_ODE_1e-6.ecd'
+#ODE_file_m2 = '/home/shafi/wrk/epdp/samples/mapk/Kpp_ODE_1e-2.ecd'
+
+
+import sys
+import os
+import glob
+
+import numpy
+import scipy.io
+
+from matplotlib.pylab import *
+
+def load_header(filename):
+ file = open(filename)
+ header = []
+ for line in file.readlines():
+ if line[0:2] == '#@':
+ hline = line[2:].lstrip()
+ header.append(hline)
+
+ return header
+
+def resample(x, y, newx):
+
+ indices = numpy.searchsorted(x, newx)
+
+ indices = indices.clip(0, len(y) - 1)
+ #print indices, len(y)
+
+ return y.take(indices)
+
+
+def add_columns(data, ycolumns):
+
+ y = numpy.array([data[:,col] for col in ycolumns])
+
+ y = y.sum(0)
+
+ return y
+
+
+def load_data(filename):
+ ycolumns = [1, ]
+ #ycolumns = [2,6]
+ #ycolumns = [3,5]
+ #ycolumns = [2,6,3,5]
+
+ header = load_header(filename)
+ #print header
+ for l in header:
+ exec(l)
+
+ #data = numpy.loadtxt(filename)
+ data = load(filename)
+ x = data[:,0]
+ y = add_columns(data, ycolumns)
+
+ return x, y
+
+
+def plot_file(filename, lp='-'):
+
+ x, y = load_data(filename)
+
+ #plot_theory(N_K, N_P, Keq, x[-1])
+ plot(x, y, lp)
+
+ #psd(y)
+ #ylim(1, 5e4)
+
+
+from scipy.optimize import leastsq
+
+def fitter(a, b, x):
+ return a * (1-numpy.exp(-b*x))
+
+def residuals(p, y, x):
+ a,b=p
+ return y - fitter(a, b, x)
+
+def t_m(a,b):
+ return log(2) / b
+
+p0 = [50,10]
+
+def response_time(filelist, end):
+
+ start = 0.
+ interval = (end-start) / 1000.
+ rx = numpy.mgrid[start:end:interval]
+
+ data = []
+
+ assert filelist
+
+ tm=[]
+ for filename in filelist:
+ #print 'file ', filename
+ x, y = load_data(filename)
+ #print x,y
+ ry = resample(x, y, rx)
+ data.append(ry)
+
+ res = leastsq(residuals, p0, args=(y, x),full_output=1)
+ print res[0], numpy.diag(res[1])
+
+ mry = numpy.array(data).mean(0)
+
+ ly = fitter(res[0][0],res[0][1],rx)
+ #plot(rx, ly)
+
+ tm.append(t_m(res[0][0], res[0][1]))
+
+
+ #plot(rx, mry, label=l)
+ tm = numpy.array(tm)
+
+ return tm
+
+
+
+def rt_pattern(pattern, end, x):
+ globpattern = pattern.replace('ALL','*')
+
+ l = os.path.basename(os.path.splitext(pattern)[0])
+ print 'pattern ', l
+
+ filelist = glob.glob(globpattern)
+
+ tm = response_time(filelist, end)
+
+ return tm.mean(), tm.std()/math.sqrt(len(tm))
+
+
+
+if __name__ == '__main__':
+
+
+ import glob
+ import os
+
+ xmax = 120
+
+ dir = '09-4/data'
+
+ model = 'mapk3'
+ V_str = '1e-15'
+
+
+ lines=[]
+
+ #for ti_str in ['0','1e-6','1e-4','1e-2']:
+ for ti_str in ['1e-2']:#['1e-6','1e-2']:
+
+ x = []
+ y = []
+
+ for D_str in ['0.25', '1', '2','4']:##['0.03125','0.0625','0.125', '0.25','0.5','1','2','4']:#
+
+ globpattern = \
+ '_'.join((model, V_str, D_str, 'fixed', ti_str,
+ 'normal', '*')) + '_tc.dat'
+
+ filelist = glob.glob(dir + os.sep + globpattern)
+
+ if not filelist:
+ continue
+
+ print globpattern
+ print filelist
+
+ filelist=filelist[-50:]
+
+
+ ti = float(ti_str)
+ D = float(D_str)
+
+ tm = response_time(filelist, xmax)
+ mean, std_err = tm.mean(), tm.std()/math.sqrt(len(tm))
+
+ errorbar(D, mean, yerr=std_err, fmt='k+')
+
+ x.append(D)
+ y.append(mean)
+
+ line = plot(x, y)
+ lines.append(line)
+
+ ls='k--'
+ for ti_str in ['1e-6', '1e-2']:
+ x = []
+ y = []
+ globpattern = 'Kpp_ODE_*_%s.ecd' % ti_str
+ filelist = glob.glob(globpattern)
+
+ for file in filelist:
+
+ ODE_file = file
+ D_str = file.split('_')[2]
+ otm = response_time([ODE_file], xmax)[0]
+ x.append(float(D_str))
+ y.append(otm)
+ print 'otm', otm
+
+ x,y = numpy.array(x), numpy.array(y)
+ args = x.argsort()
+ x = x.take(args)
+ y = y.take(args)
+
+ print x,y
+ line = plot(x, y, ls)
+ ls = 'k-'
+ lines.append(line)
+
+
+# otm = response_time([ODE_file_m2], xmax)[0]
+# line = plot([1e-18,10], [otm,otm], 'k-')
+# lines.append(line)
+# print otm
+
+ #plot_file(ODE_file, 'k-')
+
+
+
+ #xticks(size=20)
+ #yticks(size=20)
+
+ #xlabel(r'$t_{\rm rel} {\rm [s]}$', size=22)
+ xlabel(r'$D {\rm [\mu m^2 / s]}$', size=22)
+ ylabel(r'Response time [s]', size=22)
+
+ xscale('log')
+
+ xlim(0.02, 5)
+ ylim(0, 15)
+
+
+ xticks([0.1,1,10],['0.1','1','10'], size=20)
+ yticks([0,5,10,15],['0','5','10','15'], size=20)
+
+# leg =legend( lines, (r'$t_{\rm rel} = 1 {\rm \mu s}$',
+# r'$t_{\rm rel} = 10 {\rm m s}$',
+# r'$t_{\rm rel} = 1 {\rm \mu s} {\rm (ODE)}$',
+# r'$t_{\rm rel} = 10 {\rm m s} {\rm (ODE)}$',
+#),
+# loc=1,
+# shadow=True,
+# pad=0.05
+# )
+# for l in leg.get_lines():
+# l.set_linewidth(1.5) # the legend line width
+
+
+#title(figtitle)
+
+#savefig('figs/' + figtitle + '.png', dpi=80)
+
+ show()
diff --git a/ecell4/egfrd/legacy/samples/mapk/plot_ss.py b/ecell4/egfrd/legacy/samples/mapk/plot_ss.py
new file mode 100644
index 0000000..c582fd8
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/plot_ss.py
@@ -0,0 +1,527 @@
+#!/usr/bin/env python
+
+
+import sys
+import string
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+N_A = 6.0221367e23
+
+E2 = 5
+V = 1e-15
+
+theory_processive = [
+[0.0, -5.27305425227e-23
+],[0.0169491525424, 0.00618395580968
+],[0.0344827586207, 0.0126410656621
+],[0.0526315789474, 0.0193885931926
+],[0.0714285714286, 0.0264450527921
+],[0.0909090909091, 0.0338302814594
+],[0.111111111111, 0.0415655055698
+],[0.132075471698, 0.0496733978795
+],[0.153846153846, 0.0581781204059
+],[0.176470588235, 0.0671053448887
+],[0.2, 0.0764822433864
+],[0.224489795918, 0.0863374367697
+],[0.25, 0.0967008868949
+],[0.276595744681, 0.107603714637
+],[0.304347826087, 0.11907792693
+],[0.333333333333, 0.131156021049
+],[0.363636363636, 0.143870448847
+],[0.395348837209, 0.157252912133
+],[0.428571428571, 0.171333452972
+],[0.463414634146, 0.186139337987
+],[0.5, 0.201693707136
+],[0.538461538462, 0.218014033955
+],[0.578947368421, 0.23511038812
+],[0.621621621622, 0.252983636755
+],[0.666666666667, 0.271623673863
+],[0.714285714286, 0.291007871395
+],[0.764705882353, 0.311099946807
+],[0.818181818182, 0.33184947902
+],[0.875, 0.35319226106
+],[0.935483870968, 0.375051603693
+],[1.0, 0.397340604328
+],[1.06896551724, 0.419965244186
+],[1.14285714286, 0.442828039593
+],[1.22222222222, 0.465831892936
+],[1.30769230769, 0.48888375926
+],[1.4, 0.511897786296
+],[1.5, 0.534797680627
+],[1.60869565217, 0.557518212254
+],[1.72727272727, 0.580005858716
+],[1.85714285714, 0.60221869894
+],[2.0, 0.624125745369
+],[2.15789473684, 0.645705874051
+],[2.33333333333, 0.666946550819
+],[2.52941176471, 0.687842459734
+],[2.75, 0.708394186238
+],[3.0, 0.728606980108
+],[3.28571428571, 0.748489666301
+],[3.61538461538, 0.768053700035
+],[4.0, 0.787312385738
+],[4.45454545455, 0.806280231902
+],[5.0, 0.82497243947
+],[5.66666666667, 0.843404499901
+],[6.5, 0.861591886943
+],[7.57142857143, 0.879549825948
+],[9.0, 0.897293126145
+],[11.0, 0.91483606308
+],[14.0, 0.932192299753
+],[19.0, 0.949374839011
+],[29.0, 0.966395998829
+],[59.0, 0.983267405563
+]]
+
+theory_m2 = [
+[0.0, -2.6050060107e-12
+],[0.0169491525424, 4.1726932254e-05
+],[0.0344827586207, 0.00017340186528
+],[0.0526315789474, 0.000405734956952
+],[0.0714285714286, 0.000750899812543
+],[0.0909090909091, 0.00122278465416
+],[0.111111111111, 0.00183729678762
+],[0.132075471698, 0.00261273438036
+],[0.153846153846, 0.00357024348137
+],[0.176470588235, 0.00473438411681
+],[0.2, 0.00613383752078
+],[0.224489795918, 0.00780229706417
+],[0.25, 0.00977960215644
+],[0.276595744681, 0.0121131959427
+],[0.304347826087, 0.0148600209274
+],[0.333333333333, 0.0180890151417
+],[0.363636363636, 0.0218844429173
+],[0.395348837209, 0.0263504133496
+],[0.428571428571, 0.0316170861612
+],[0.463414634146, 0.037849393662
+],[0.5, 0.0452594862764
+],[0.538461538462, 0.0541248966006
+],[0.578947368421, 0.0648156102379
+],[0.621621621622, 0.0778352562045
+],[0.666666666667, 0.0938848068051
+],[0.714285714286, 0.113961311067
+],[0.764705882353, 0.139505064052
+],[0.818181818182, 0.172581904316
+],[0.875, 0.215925641491
+],[0.935483870968, 0.272061418162
+],[1.0, 0.339981259053
+],[1.06896551724, 0.411782644849
+],[1.14285714286, 0.477929827348
+],[1.22222222222, 0.534517726141
+],[1.30769230769, 0.582070446881
+],[1.4, 0.622320116141
+],[1.5, 0.65688754206
+],[1.60869565217, 0.687030668062
+],[1.72727272727, 0.713684040506
+],[1.85714285714, 0.737540544094
+],[2.0, 0.759119968082
+],[2.15789473684, 0.778818522312
+],[2.33333333333, 0.796943264064
+],[2.52941176471, 0.813735952737
+],[2.75, 0.829389736144
+],[3.0, 0.844060982567
+],[3.28571428571, 0.857877822673
+],[3.61538461538, 0.870946385567
+],[4.0, 0.883355447068
+],[4.45454545455, 0.89517992926
+],[5.0, 0.906483575258
+],[5.66666666667, 0.91732101795
+],[6.5, 0.927739398329
+],[7.57142857143, 0.937779645026
+],[9.0, 0.947477495567
+],[11.0, 0.956864318972
+],[14.0, 0.965967783848
+],[19.0, 0.974812405214
+],[29.0, 0.983419995338
+],[59.0, 0.991810037797],
+]
+
+theory_m6 = [
+[0.0, -1.65261198743e-13
+],[0.0169491525424, 4.28300454725e-05
+],[0.0344827586207, 0.000177926757205
+],[0.0526315789474, 0.000416180632444
+],[0.0714285714286, 0.000769962658533
+],[0.0909090909091, 0.00125337741692
+],[0.111111111111, 0.00188256986967
+],[0.132075471698, 0.00267609957258
+],[0.153846153846, 0.00365540054045
+],[0.176470588235, 0.00484535047494
+],[0.2, 0.00627498131053
+],[0.224489795918, 0.00797837388893
+],[0.25, 0.00999579542646
+],[0.276595744681, 0.0123751606454
+],[0.304347826087, 0.0151739300576
+],[0.333333333333, 0.0184616067391
+],[0.363636363636, 0.0223230646984
+],[0.395348837209, 0.0268630514727
+],[0.428571428571, 0.0322123776372
+],[0.463414634146, 0.0385365748342
+],[0.5, 0.0460482370199
+],[0.538461538462, 0.0550249667196
+],[0.578947368421, 0.0658360104246
+],[0.621621621622, 0.0789825560621
+],[0.666666666667, 0.0951595468031
+],[0.714285714286, 0.115350298256
+],[0.764705882353, 0.140964470541
+],[0.818181818182, 0.174000260491
+],[0.875, 0.217050559371
+],[0.935483870968, 0.272414515188
+],[1.0, 0.338995868443
+],[1.06896551724, 0.409354891548
+],[1.14285714286, 0.474524621086
+],[1.22222222222, 0.530647963002
+],[1.30769230769, 0.578061776054
+],[1.4, 0.618347860703
+],[1.5, 0.653042236963
+],[1.60869565217, 0.683358195849
+],[1.72727272727, 0.710206610145
+],[1.85714285714, 0.734267499571
+],[2.0, 0.756053498469
+],[2.15789473684, 0.775956782148
+],[2.33333333333, 0.79428213613
+],[2.52941176471, 0.811270071993
+],[2.75, 0.827113096894
+],[3.0, 0.841967309456
+],[3.28571428571, 0.855960787438
+],[3.61538461538, 0.869199746214
+],[4.0, 0.881773127284
+],[4.45454545455, 0.893756064718
+],[5.0, 0.905212538065
+],[5.66666666667, 0.916197427144
+],[6.5, 0.926758121728
+],[7.57142857143, 0.936935795324
+],[9.0, 0.946766423063
+],[11.0, 0.956281602385
+],[14.0, 0.965509219966
+],[19.0, 0.974473998166
+],[29.0, 0.98319794569
+],[59.0, 0.991700731978],
+]
+
+theory_0 = [
+
+[0.0, 4.17636606387e-12
+],[0.0169491525424, 4.28301602653e-05
+],[0.0344827586207, 0.000177927221743
+],[0.0526315789474, 0.000416181696075
+],[0.0714285714286, 0.00076996459648
+],[0.0909090909091, 0.00125338053316
+],[0.111111111111, 0.00188257448896
+],[0.132075471698, 0.00267610602999
+],[0.153846153846, 0.00365540921268
+],[0.176470588235, 0.00484536175401
+],[0.2, 0.00627499568397
+],[0.224489795918, 0.00797839181886
+],[0.25, 0.00999581742413
+],[0.276595744681, 0.0123751872798
+],[0.304347826087, 0.0151739619653
+],[0.333333333333, 0.0184616445984
+],[0.363636363636, 0.0223231092497
+],[0.395348837209, 0.0268631030636
+],[0.428571428571, 0.032212438051
+],[0.463414634146, 0.0385366445255
+],[0.5, 0.0460483169828
+],[0.538461538462, 0.0550250579125
+],[0.578947368421, 0.0658361137306
+],[0.621621621622, 0.078982672074
+],[0.666666666667, 0.0951596755631
+],[0.714285714286, 0.115350438294
+],[0.764705882353, 0.140964617333
+],[0.818181818182, 0.174000401238
+],[0.875, 0.217050674031
+],[0.935483870968, 0.272414549138
+],[1.0, 0.338995768302
+],[1.06896551724, 0.409354648302
+],[1.14285714286, 0.474524276408
+],[1.22222222222, 0.53064757517
+],[1.30769230769, 0.578061371731
+],[1.4, 0.618347459581
+],[1.5, 0.653041848294
+],[1.60869565217, 0.683357824352
+],[1.72727272727, 0.710206258217
+],[1.85714285714, 0.734267168217
+],[2.0, 0.756053187918
+],[2.15789473684, 0.775956492266
+],[2.33333333333, 0.7942818665
+],[2.52941176471, 0.81126982258
+],[2.75, 0.827112866147
+],[3.0, 0.84196709724
+],[3.28571428571, 0.855960593123
+],[3.61538461538, 0.869199569155
+],[4.0, 0.881772966867
+],[4.45454545455, 0.893755920348
+],[5.0, 0.90521240916
+],[5.66666666667, 0.916197313254
+],[6.5, 0.926758022244
+],[7.57142857143, 0.936935709764
+],[9.0, 0.946766350971
+],[11.0, 0.956281543318
+],[14.0, 0.965509173491
+],[19.0, 0.974473963862
+],[29.0, 0.983197923179
+],[59.0, 0.991700720896],
+]
+
+def file_mean(filename, skip):
+ ycolumns = [1, ]
+ #ycolumns = [2,6]
+ #ycolumns = [3,5]
+ #ycolumns = [2,6,3,5]
+
+ f = open(filename)
+ f.seek(-1000, os.SEEK_END)
+ lines = f.readlines()
+
+ lastline = lines[-1]
+
+ lastlinedata = lastline.split()
+ if lastlinedata[0] < skip-1:
+ raise 'oops'
+
+ y = float(lastlinedata[1])
+
+ return y
+
+
+# data = load(filename)
+# x = data[:,0]
+# y = data[:,ycolumns[0]]
+
+# start = x.searchsorted(skip) - 1
+# if len(x)<=start:
+# return None
+
+# return y[start]
+
+# x = x[start:]
+# y = y[start:]
+# #print x[-1]
+
+# xdiff = x[1:] - x[:-1]
+# yscaled = y[:-1] * xdiff
+# yscaledmean = yscaled.sum() / (x[-1] - x[0])
+# print yscaledmean, y.mean()
+# #return y.mean()
+# return yscaledmean
+
+
+
+import glob
+import fnmatch
+import os
+
+model = 'mapk5'
+#model = 'mapk6'
+V_str = '1e-15'
+D_ratio_str = '1'
+#N_KK_str =
+N_P_str = '30'
+N_K_total_str = '120'
+#ti_str = '1e-2'
+ti_str = '1e-6'
+theory = numpy.array(theory_m6)
+#theory = numpy.array(theory_m2)
+theory_processive = numpy.array(theory_processive)
+
+T = '60'
+
+
+skip = float(T) #*0.95
+
+#dir = sys.argv[1]
+dir = '13/data'
+#dir = '15/data'
+#outdir = sys.argv[2]
+#pattern = sys.argv[2]
+#globpattern = pattern.replace('ALL','*') + '_*.dat'
+
+lines=[]
+#os.chdir(dir)
+
+#for ti_str in ['0','1e-6','1e-4','1e-2']:
+#for D_ratio_str in ['0.03125','0.0625','0.125','0.25','0.5','1','2','4']:
+for D_ratio_str in ['0.03125','0.0625','0.25','1','4']:
+#for D_ratio_str in ['0.03125']:
+
+ x = []
+ mean = []
+ std_err = []
+
+ for N_KK in range(1, 60):
+ globpattern = \
+ '_'.join((model, V_str, D_ratio_str, str(N_KK), '*',
+ N_K_total_str, ti_str,\
+ '*')) +\
+ '_tc.dat'
+
+ filelist = glob.glob(dir + os.sep + globpattern)
+
+ print globpattern
+
+ if not filelist:
+ continue
+
+ for N_P in range(60):
+
+ fnpattern = \
+ '_'.join((model, V_str, D_ratio_str, str(N_KK), str(N_P),
+ N_K_total_str, ti_str,\
+ '*')) +\
+ '_tc.dat'
+ filelist2 = fnmatch.filter(filelist, dir + os.sep + fnpattern)
+ if not filelist2:
+ continue
+ #print filelist2
+
+
+ data = []
+
+ for file in filelist2:
+ print file
+ res = file_mean(file, skip)
+
+ data.append(res)
+
+ data = numpy.array(data)
+ data /= int(N_K_total_str)
+
+ x.append(float(N_KK)/float(N_P))
+ mean.append(data.mean())
+ std_err.append(data.std()/math.sqrt(len(data)))
+
+ print x, mean, std_err
+
+ break
+
+
+ axes([.14,.14,.8,.8])
+ line=semilogx(x, mean)
+ lines.append(line)
+ errorbar(x, mean, yerr=std_err, fmt='k+')
+
+# axes([.62,.20,.29,.29])
+# plot(x, mean)
+
+ #errorbar(x2, mean2, yerr=std_err, fmt='k+')
+
+tx, ty = theory[:,0], theory[:,1]
+ptx, pty = theory_processive[:,0], theory_processive[:,1]
+
+# main
+axes([.14,.14,.8,.8])
+
+#processive
+D_ratio_str = '0.03125'
+
+dir='15/data'
+model='mapk6'
+
+x = []
+mean = []
+std_err = []
+
+
+for N_KK in range(1, 60):
+ globpattern = \
+ '_'.join((model, V_str, D_ratio_str, str(N_KK), '*',\
+ N_K_total_str, ti_str,\
+ '*')) +\
+ '_tc.dat'
+
+ filelist = glob.glob(dir + os.sep + globpattern)
+
+ print globpattern
+
+ if not filelist:
+ continue
+
+ for N_P in range(1,60):
+
+ fnpattern = \
+ '_'.join((model, V_str, D_ratio_str, str(N_KK), str(N_P),\
+ N_K_total_str, ti_str,\
+ '*')) +\
+ '_tc.dat'
+ filelist2 = fnmatch.filter(filelist, dir + os.sep + fnpattern)
+ if not filelist2:
+ continue
+
+ data = []
+
+ for file in filelist2:
+ print file
+ res = file_mean(file, skip)
+
+ data.append(res)
+
+ data = numpy.array(data)
+ data /= int(N_K_total_str)
+
+ x.append(float(N_KK)/float(N_P))
+ mean.append(data.mean())
+ std_err.append(data.std()/math.sqrt(len(data)))
+
+ print x, mean, std_err
+
+ break
+
+
+axes([.14,.14,.8,.8])
+line=semilogx(x, mean, 'b--', linewidth=2)
+lines.append(line)
+# axes([.62,.20,.29,.29])
+# plot(x, mean, 'b--', lw=2)
+
+#ODE
+axes([.14,.14,.8,.8])
+lines.append(semilogx(ptx, pty, 'k--', linewidth=2))
+lines.append(semilogx(tx, ty, 'k-', linewidth=2))
+
+
+axes([.14,.14,.8,.8])
+
+xlim([0.005,200])
+ylim([-0.02, 1.01])
+xticks([1e-2, 1e-1, 1, 1e1, 1e2], ['0.01', '0.1', '1', '10', '100'], size=22)
+yticks([0,0.5,1],size=22)
+xlabel(r'$\rm{[KK] / [P]}$', size=28)
+ylabel(r'$\rm{[Kpp] / [K]_{total}}$', size=28)
+
+
+#grid()
+
+leg =legend( lines, (r'$D=0.03 \ \ {\rm \mu m^2 / s}$',
+ r'$D=0.06 \ \ {\rm \mu m^2 / s}$',
+# r'$D=0.13 \ \ {\rm \mu m^2 / s}$',
+ r'$D=0.25 \ \ {\rm \mu m^2 / s}$',
+ r'$D=1.0 \ \ {\rm \mu m^2 / s}$',
+ r'$D=4.0 \ \ {\rm \mu m^2 / s}$',
+ r'Processive $(D=0.03)$',
+ r'Processive ODE$(D=1)$',
+ r'Distributive ODE$(D=1)$',
+ ),
+ loc=2,
+ shadow=True,
+ pad=0.05,
+ labelsep=0
+ )
+for l in leg.get_lines():
+ l.set_linewidth(2) # the legend line width
+
+
+
+# inset
+# axes([.62,.20,.29,.29])
+# plot(ptx, pty, 'k--', linewidth=2)
+# plot(tx, ty, 'k-', linewidth=2)
+# xlim([0.001,1])
+# ylim([-0.02,0.4])
+# xticks([.1,.5,1],size=18)
+# yticks([0,.1,.2,.3,.4,.5],size=18)
+show()
+#savefig(outdir + '/' + figtitle + '.png', dpi=80)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/plot_ss2.py b/ecell4/egfrd/legacy/samples/mapk/plot_ss2.py
new file mode 100644
index 0000000..ebbaec1
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/plot_ss2.py
@@ -0,0 +1,200 @@
+#!/usr/bin/env python
+
+
+import sys
+import os
+import string
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+N_A = 6.0221367e23
+
+E2 = 5
+V = 1e-15
+
+def load_theory():
+
+ data = load('ss2_ode.dat')
+
+ ti = data[0:len(data):2][:,0]
+ data0 = data[0:len(data):2][:,1]
+ data1 = data[1:len(data):2][:,1]
+
+ return ti, data0, data1
+
+
+def file_mean(filename, skip):
+ ycolumns = [1, ]
+ #ycolumns = [2,6]
+ #ycolumns = [3,5]
+ #ycolumns = [2,6,3,5]
+
+ f = open(filename)
+ f.seek(-1000, os.SEEK_END)
+ lines = f.readlines()
+
+ lastline = lines[-1]
+
+ lastlinedata = lastline.split()
+ if lastlinedata[0] < skip-1:
+ raise 'oops'
+
+ y = float(lastlinedata[1])
+
+ return y
+
+
+# data = load(filename)
+# x = data[:,0]
+# y = data[:,ycolumns[0]]
+
+# start = x.searchsorted(skip) - 1
+# if len(x)<=start:
+# return None
+
+# return y[start]
+
+# x = x[start:]
+# y = y[start:]
+# #print x[-1]
+
+# xdiff = x[1:] - x[:-1]
+# yscaled = y[:-1] * xdiff
+# yscaledmean = yscaled.sum() / (x[-1] - x[0])
+# print yscaledmean, y.mean()
+# #return y.mean()
+# return yscaledmean
+
+
+
+import glob
+import fnmatch
+import os
+
+model = 'mapk4'
+V_str = '1e-15'
+D_ratio_str = '1'
+mode = 'fixed'
+N_K_total_str = '300'
+#ti_str = '1e-2'
+#ti_str = '0'
+
+T = '300'
+
+
+skip = float(T) #*0.95
+
+#dir = sys.argv[1]
+dir = '11/data'
+#outdir = sys.argv[2]
+#pattern = sys.argv[2]
+#globpattern = pattern.replace('ALL','*') + '_*.dat'
+
+
+#os.chdir(dir)
+
+x_all = []
+mean_all = []
+std_err_all = []
+
+
+for Kpp_ratio_str in ['0','.3','.7','1']:
+
+ x = []
+ mean = []
+ std_err = []
+
+ for ti_str in ['0','1e-6','1e-5','1e-4','1e-3','1e-2','1e-1']:
+
+ globpattern = \
+ '_'.join((model, V_str, D_ratio_str, mode, N_K_total_str,
+ Kpp_ratio_str, ti_str, 'normal',
+ '*')) +\
+ '_tc.dat'
+
+ filelist = glob.glob(dir + os.sep + globpattern)
+
+ if not filelist:
+ continue
+ #print globpattern
+
+ data = []
+
+ for file in filelist:
+ print file
+ res = file_mean(file, skip)
+
+ data.append(res)
+
+ data = numpy.array(data)
+ data /= int(N_K_total_str)
+
+ x.append(float(ti_str))
+ mean.append(data.mean())
+ std_err.append(data.std()/math.sqrt(len(data)))
+
+ print x, mean, std_err
+
+ x_all.append(x)
+ mean_all.append(mean)
+ std_err_all.append(std_err)
+
+
+ti, theory0, theory1 = load_theory()
+
+axes([.15,.13,.1,.8])
+#plot([1e-6,1], [0,1])
+
+for i in range(len(x_all)):
+ errorbar(numpy.array(x_all[i])+1e-18, mean_all[i], yerr=std_err_all[i],
+ fmt='s')
+
+plot(ti[:2],theory0[:2],'k--')
+plot(ti[:2],theory1[:2],'k--')
+
+xlim([-1e-7,1e-7])
+ylim([-0.02, 1.01])
+
+xticks([0, ], ['$0$', ], size=22)
+yticks([0,0.2,0.4,0.6,0.8,1],
+ ['$0$', '$0.2$', '$0.4$', '$0.6$', '$0.8$', '$1.0$'], size=22)
+
+ylabel(r'$\rm{[Kpp] / [K]_{total}}$', size=28)
+
+#xscale('symlog')
+
+
+axes([.26,.13,.7,.8])
+
+#semilogx([5e-7,1], [0,1])
+
+
+for i in range(len(x_all)):
+ errorbar(numpy.array(x_all[i])+1e-18, mean_all[i], yerr=std_err_all[i],
+ fmt='s')
+
+semilogx(ti,theory0,'k--')
+semilogx(ti,theory1,'k--')
+
+xscale('log')
+
+
+xlim([1e-7,0.5])
+ylim([-0.02, 1.01])
+
+
+xticks([1e-6,1e-5,1e-4,1e-3,1e-2,1e-1],
+ [r'$1 \mu s$', '$10$', '$100$', r'$1 ms$', '$10$', '$100$'],size=22)
+#xticks([1e-6, 1e-3, 1e0], ['1 us', '1 ms', '1 s'], size=22)
+yticks([],[])
+
+
+xlabel(r'${\tau}_{\rm rel}$', size=28)
+
+
+
+show()
+#savefig(outdir + '/' + figtitle + '.png', dpi=80)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/plot_tc.py b/ecell4/egfrd/legacy/samples/mapk/plot_tc.py
new file mode 100644
index 0000000..c23ff85
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/plot_tc.py
@@ -0,0 +1,81 @@
+#!/usr/bin/env python
+
+import sys
+
+import numpy
+import scipy.io
+
+from matplotlib.pylab import *
+
+def load_header(filename):
+ file = open(filename)
+ header = []
+ for line in file.readlines():
+ if line[0:2] == '#@':
+ hline = line[2:].lstrip()
+ header.append(hline)
+
+ return header
+
+def add_columns(data, ycolumns):
+
+ y = numpy.array([data[:,col] for col in ycolumns])
+
+ y = y.sum(0)
+
+ return y
+
+def getData(filename):
+ ycolumns = [1, ]
+ #ycolumns = [2,6]
+ #ycolumns = [3,5]
+ #ycolumns = [2,6,3,5]
+
+ header = load_header(filename)
+ print header
+ for l in header:
+ exec(l)
+
+
+ data = load(filename)
+ x = data[:,0]
+ y = add_columns(data, ycolumns)
+
+ return x, y
+
+
+def plot_file(filename):
+
+ x, y = getData(filename)
+
+ #plot_theory(N_K, N_P, Keq, x[-1])
+ plot(x, y, '-')
+
+ #psd(y)
+ #ylim(1, 5e4)
+ #xlim(0,120)
+
+
+import glob
+import os
+
+for filename in sys.argv[1:]:
+ plot_file(filename)
+
+#pattern = sys.argv[1]
+#globpattern = pattern.replace('ALL','*')
+
+#figtitle = os.path.basename(os.path.splitext(pattern)[0])
+#print title
+#print globpattern
+#filelist = glob.glob(globpattern)
+#print filelist
+#for filename in filelist:
+# print filename
+# plot_file(filename)
+
+#title(figtitle)
+
+#savefig('figs/' + figtitle + '.png', dpi=80)
+
+show()
diff --git a/ecell4/egfrd/legacy/samples/mapk/rebind_ratio.py b/ecell4/egfrd/legacy/samples/mapk/rebind_ratio.py
new file mode 100644
index 0000000..e69de29
diff --git a/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/Makefile b/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/Makefile
new file mode 100644
index 0000000..8840c61
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/Makefile
@@ -0,0 +1,129 @@
+
+
+
+
+DATADIR=/home/shafi/run/mapk/09-4/data/
+#DATADIR=./data
+# PATTERNS=\
+# mapk3_1e-15_0.03125_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.0625_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.03125_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.0625_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-2_normal_ALL_reactions.dat\
+
+
+DATADIR=./09-5/data
+PATTERNS=\
+mapk3-c_3.3e-15_1_fixed_0_normal_ALL_reactions.dat\
+mapk3-c_3.3e-15_1_fixed_1e-1_normal_ALL_reactions.dat\
+mapk3-c_3.3e-15_1_fixed_1e-2_normal_ALL_reactions.dat\
+mapk3-c_3.3e-15_1_fixed_1e-3_normal_ALL_reactions.dat\
+mapk3-c_3.3e-15_1_fixed_1e-4_normal_ALL_reactions.dat\
+mapk3-c_3.3e-15_1_fixed_1e-5_normal_ALL_reactions.dat\
+mapk3-c_3.3e-15_1_fixed_1e-6_normal_ALL_reactions.dat\
+mapk3-c_1e-15_1_fixed_0_normal_ALL_reactions.dat\
+mapk3-c_1e-15_1_fixed_1e-1_normal_ALL_reactions.dat\
+mapk3-c_1e-15_1_fixed_1e-2_normal_ALL_reactions.dat\
+mapk3-c_1e-15_1_fixed_1e-3_normal_ALL_reactions.dat\
+mapk3-c_1e-15_1_fixed_1e-4_normal_ALL_reactions.dat\
+mapk3-c_1e-15_1_fixed_1e-5_normal_ALL_reactions.dat\
+mapk3-c_1e-15_1_fixed_1e-6_normal_ALL_reactions.dat\
+mapk3-c_1e-16_1_fixed_0_normal_ALL_reactions.dat\
+mapk3-c_1e-16_1_fixed_1e-1_normal_ALL_reactions.dat\
+mapk3-c_1e-16_1_fixed_1e-2_normal_ALL_reactions.dat\
+mapk3-c_1e-16_1_fixed_1e-3_normal_ALL_reactions.dat\
+mapk3-c_1e-16_1_fixed_1e-4_normal_ALL_reactions.dat\
+mapk3-c_1e-16_1_fixed_1e-5_normal_ALL_reactions.dat\
+mapk3-c_1e-16_1_fixed_1e-6_normal_ALL_reactions.dat\
+mapk3-c_1e-17_1_fixed_0_normal_ALL_reactions.dat\
+mapk3-c_1e-17_1_fixed_1e-1_normal_ALL_reactions.dat\
+mapk3-c_1e-17_1_fixed_1e-2_normal_ALL_reactions.dat\
+mapk3-c_1e-17_1_fixed_1e-3_normal_ALL_reactions.dat\
+mapk3-c_1e-17_1_fixed_1e-4_normal_ALL_reactions.dat\
+mapk3-c_1e-17_1_fixed_1e-5_normal_ALL_reactions.dat\
+mapk3-c_1e-17_1_fixed_1e-6_normal_ALL_reactions.dat\
+mapk3-c_3.3e-16_1_fixed_0_normal_ALL_reactions.dat\
+mapk3-c_3.3e-16_1_fixed_1e-1_normal_ALL_reactions.dat\
+mapk3-c_3.3e-16_1_fixed_1e-2_normal_ALL_reactions.dat\
+mapk3-c_3.3e-16_1_fixed_1e-3_normal_ALL_reactions.dat\
+mapk3-c_3.3e-16_1_fixed_1e-4_normal_ALL_reactions.dat\
+mapk3-c_3.3e-16_1_fixed_1e-5_normal_ALL_reactions.dat\
+mapk3-c_3.3e-16_1_fixed_1e-6_normal_ALL_reactions.dat\
+mapk3-c_3.3e-17_1_fixed_0_normal_ALL_reactions.dat\
+mapk3-c_3.3e-17_1_fixed_1e-1_normal_ALL_reactions.dat\
+mapk3-c_3.3e-17_1_fixed_1e-2_normal_ALL_reactions.dat\
+mapk3-c_3.3e-17_1_fixed_1e-3_normal_ALL_reactions.dat\
+mapk3-c_3.3e-17_1_fixed_1e-4_normal_ALL_reactions.dat\
+mapk3-c_3.3e-17_1_fixed_1e-5_normal_ALL_reactions.dat\
+mapk3-c_3.3e-17_1_fixed_1e-6_normal_ALL_reactions.dat\
+\
+
+
+
+
+
+# DATADIR=./09/data
+# PATTERNS=\
+# mapk3_1e-15_0.25_fixed_0_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.5_fixed_0_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_0_normal_ALL_reactions.dat\
+# mapk3_1e-15_2_fixed_0_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_0_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.5_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_2_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-6_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-5_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.5_fixed_1e-5_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-5_normal_ALL_reactions.dat\
+# mapk3_1e-15_2_fixed_1e-5_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-5_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-4_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.5_fixed_1e-4_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-4_normal_ALL_reactions.dat\
+# mapk3_1e-15_2_fixed_1e-4_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-4_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-3_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.5_fixed_1e-3_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-3_normal_ALL_reactions.dat\
+# mapk3_1e-15_2_fixed_1e-3_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-3_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.5_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_2_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-2_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.25_fixed_1e-1_normal_ALL_reactions.dat\
+# mapk3_1e-15_0.5_fixed_1e-1_normal_ALL_reactions.dat\
+# mapk3_1e-15_1_fixed_1e-1_normal_ALL_reactions.dat\
+# mapk3_1e-15_2_fixed_1e-1_normal_ALL_reactions.dat\
+# mapk3_1e-15_4_fixed_1e-1_normal_ALL_reactions.dat\
+
+REBIND=$(PATTERNS:.dat=.rebind)
+
+
+# eratio:
+# for i in $(PATTERNS); do ../../../bin/event_ratio.py $$i ; done
+
+
+all-local: $(REBIND)
+
+$(REBIND):
+ python ../second_phos_ratio.py $(DATADIR)/$(@:.rebind=.dat);
+
+# python ../rebind_ratio.py $(DATADIR)/$(@:.rebind=.dat); \
+
+
+plot:
+ python plot.py
+
+
+
+clean:
+ rm -f *.rebind
diff --git a/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/plot_hist.py b/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/plot_hist.py
new file mode 100644
index 0000000..c846fc2
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/plot_hist.py
@@ -0,0 +1,253 @@
+#!/usr/bin/env python
+
+# D=1
+
+# python plot_hist.py "." mapk3_1e-15_1_fixed_1e-1_normal_ALL_reactions.rebind mapk3_1e-15_1_fixed_1e-2_normal_ALL_reactions.rebind mapk3_1e-15_1_fixed_1e-3_normal_ALL_reactions.rebind mapk3_1e-15_1_fixed_1e-4_normal_ALL_reactions.rebind mapk3_1e-15_1_fixed_1e-5_normal_ALL_reactions.rebind mapk3_1e-15_1_fixed_1e-6_normal_ALL_reactions.rebind mapk3_1e-15_1_fixed_0_normal_ALL_reactions.rebind
+
+
+# t_half = 1e-6
+
+rfiles = ['mapk3_1e-15_0.03125_fixed_1e-6_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_0.0625_fixed_1e-6_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_0.25_fixed_1e-6_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_1_fixed_1e-6_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_4_fixed_1e-6_normal_ALL_reactions.rebind']
+sfiles = []
+
+
+# t_half = 1e-2
+
+rfiles = ['mapk3_1e-15_0.03125_fixed_1e-2_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_0.0625_fixed_1e-2_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_0.25_fixed_1e-2_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_1_fixed_1e-2_normal_ALL_reactions.rebind',
+ 'mapk3_1e-15_4_fixed_1e-2_normal_ALL_reactions.rebind']
+sfiles=[]
+sdir = 's02/data/'
+
+sfiles = ['model3-smallt_0.03125_1e-2_ALL_t.dat',
+ 'model3-smallt_0.0625_1e-2_ALL_t.dat',
+ 'model3-smallt_0.25_1e-2_ALL_t.dat',
+ 'model3-smallt_1_1e-2_ALL_t.dat',
+ 'model3-smallt_4_1e-2_ALL_t.dat']
+
+
+
+
+from matplotlib.pylab import *
+
+import math
+import numpy
+
+import sys
+import re
+
+import glob
+
+def load_sfile(sfile):
+
+ sfile = sfile.replace('ALL', '*')
+
+ filelist = glob.glob(sdir + sfile)
+ print filelist
+ N = 0
+ data = []
+
+ for fname in filelist:
+
+ f = open(fname)
+
+ firstline = f.readline()
+ n = int(firstline)
+ #print 'N', n
+
+ d = [float(line) for line in f.readlines()]
+ f.close()
+
+ N += n
+ data.extend(d)
+
+
+ print 'supplementary data:', N, '(', len(data), ')'
+ return data, N
+
+
+
+
+def plot_hist(filename, xmin, xmax, BINS, pattern=None, factor=1.0,
+ sfile=None):
+
+ if sfile != None:
+ thr = 1e-5
+ else:
+ thr = 1e-20
+
+ file = open(filename)
+
+ data=[]
+
+ for line in file.readlines():
+ line = line.split()
+ t = float(line[0])
+ event_type = line[1]
+ if t == 0:
+ print 'skip zero'
+ continue
+ if pattern == None or pattern.match(event_type):
+ data.append(t)
+
+ file.close()
+
+ data = numpy.array(data)
+ N = len(data)
+ data = data.compress(data != numpy.inf)
+ n, bins = numpy.histogram(numpy.log10(data),
+ range=(numpy.log10(thr),numpy.log10(data.max())),
+ bins=BINS/2, new=True)
+ n = n.astype(numpy.floating)
+ n /= float(N)
+ n *= factor
+
+ #x = 10**bins[:-1]
+ x = (10**bins[1:] + 10**bins[:-1]) / 2
+ dx = (10**bins[1:]- 10**bins[:-1])
+ y = n / dx # n+1e-10
+
+ print x, y
+ if sfile != None:
+ print sfile
+ sdata, sN = load_sfile(sfile)
+ sdata = numpy.array(sdata)
+ #sdata = numpy.compress(sdata <= thr,sdata)
+ sn, sbins = numpy.histogram(numpy.log10(sdata),
+ range=(numpy.log10(sdata.min()),
+ numpy.log10(thr)),
+ bins=BINS/3, new=True)
+ sn = sn.astype(numpy.floating)
+ sn /= float(sN)
+ sn *= factor
+
+ sx = (10**sbins[1:] + 10**sbins[:-1]) / 2
+ sdx = (10**sbins[1:]- 10**sbins[:-1])
+ sy = sn / sdx # n+1e-10
+
+ x = numpy.concatenate((sx, x))
+ y = numpy.concatenate((sy, y))
+
+ print N, sN, len(sdata)
+ return loglog(x, y)#, label=filename )
+
+
+def plot_hist2(filename, xmin, xmax, N, pattern=None, factor=1.0):
+
+ file = open(filename)
+
+ data=[]
+
+ for line in file.readlines():
+ line = line.split()
+ t = float(line[0])
+ event_type = line[1]
+ if t == 0:
+ print 'skip zero'
+ continue
+ if pattern == None or pattern.match(event_type):
+ data.append(t)
+
+ data = numpy.array(data)
+
+ data.sort()
+
+ i = 0
+ p = 5
+ x = []
+ y = []
+
+ ld = len(data)
+ while i+p < ld:
+ slice = data[i:i+p]
+ min, max = slice.min(), slice.max()
+ x.append((min + max) / 2)
+ y.append(1.0 / (max - min))
+ i += p
+
+ y = numpy.array(y,numpy.floating)
+ y /= float(len(data))
+ y *= factor
+
+ return loglog(x, y)#, label=filename )
+
+
+
+if __name__ == '__main__':
+
+
+ import numpy
+
+ BINS=50
+
+
+ #pattern = re.compile(sys.argv[1])
+
+ #xmin = 1e-12
+ xmin = 1e-8
+ xmax = 100
+
+ axes([.16,.16,.8,.8])
+
+ Dlist = [0.03e-12,0.06e-12,0.25e-12,1e-12, 4e-12]
+
+ lines=[]
+
+ for n, filename in enumerate(rfiles):
+
+ D = Dlist[n]
+
+ if len(sfiles) >= 1:
+ sfile = sfiles[n]
+ else:
+ sfile = None
+
+ sigma = 5e-9
+ kD = 4 * numpy.pi * sigma * D
+ k_a = 9.2e-20#1.6e9 / (1000*6e23)
+ #factor = D * (1 + (k_a / kD))
+
+ factor = 1
+ print 'factor', factor
+ line = plot_hist(filename, xmin, xmax, BINS, None, factor, sfile = sfile)
+ lines.append(line)
+
+
+ xlabel('Second association times', size=26)
+ ylabel('Relative frequency', size=26)
+ #ylabel(r'$p(t) \cdot D (1 + (k_a / kD))$', size=26)
+
+ xticks([1e-12, 1e-9, 1e-6, 1e-3, 1],
+ [r'${\rm 1 ps}$',
+ r'${\rm 1 ns}$',
+ r'${\rm 1 \mu s}$',
+ r'${\rm 1 ms}$',
+ r'${\rm 1 s}$'],
+ size=24)
+ yticks(size=18)
+
+ xlim(xmin, xmax)
+ ylim(5e-5, 5e5)
+
+ leg = legend( lines, (r'$D=0.03 \ \ {\rm \mu m^2 / s}$',
+ r'$D=0.06 \ \ {\rm \mu m^2 / s}$',
+# # r'$D=0.13 \ \ {\rm \mu m^2 / s}$',
+ r'$D=0.25 \ \ {\rm \mu m^2 / s}$',
+ r'$D=1.0 \ \ {\rm \mu m^2 / s}$',
+ r'$D=4.0 \ \ {\rm \mu m^2 / s}$',
+ ),
+ loc=3,
+ shadow=True,
+ pad=0.05,
+ labelsep=0
+ )
+ for l in leg.get_lines():
+ l.set_linewidth(1.5) # the legend line width
+
+ show()
diff --git a/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/plot_ratio.py b/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/plot_ratio.py
new file mode 100644
index 0000000..d78ad3b
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/rebind_ratio/plot_ratio.py
@@ -0,0 +1,98 @@
+#!/usr/bin/env python
+
+
+from matplotlib.pylab import *
+
+
+D=[0.25,0.5,1,2,4]
+
+data_0=[
+0.862862179761,
+0.753491410993,
+0.60815952851,
+0.445889601095,
+0.305622223357
+]
+
+data_em6=[
+0.788132485945,
+0.663137430836,
+0.507006568658,
+0.335227272727,
+0.208129584352
+]
+
+data_em5=[
+0.662728062554,
+0.521941198262,
+0.360172138544,
+0.218285548167,
+0.12251119726
+]
+
+data_em4=[
+0.44779842834,
+0.31161462002,
+0.19177344261,
+0.111646217941,
+0.0709871388007
+]
+
+
+data_em3=[
+0.211627566698,
+0.135715851787,
+0.0858701895462,
+0.0565463070573,
+0.0380785002929
+]
+
+data_em2=[
+0.0804020100503,
+0.0543882484195,
+0.0390695283383,
+0.0297150280101,
+0.0308418302857
+]
+
+
+data_em1=[
+0.0304764199241,
+0.0269461077844,
+0.0247045664543,
+0.0233066617045,
+0.0225048923679
+]
+
+
+axes([.13,.13,.8,.8])
+
+semilogx(D, data_0, 'o:', label=r'$\tau_{\rm rel}=0$')
+semilogx(D, data_em6, 'o:', label=r'$\tau_{\rm rel}=1 \ {\rm \mu s}$')
+semilogx(D, data_em5, 'o:', label=r'$\tau_{\rm rel}=10 \ {\rm \mu s}$')
+semilogx(D, data_em4, 'o:', label=r'$\tau_{\rm rel}=100 \ {\rm \mu s}$')
+semilogx(D, data_em3, 'o:', label=r'$\tau_{\rm rel}=1 \ {\rm ms}$')
+semilogx(D, data_em2, 'o:', label=r'$\tau_{\rm rel}=10 \ {\rm ms}$')
+semilogx(D, data_em1, 'o:', label=r'$\tau_{\rm rel}=100 \ {\rm ms}$')
+
+
+
+xlim(0.2,5)
+xticks(D,[str(i) for i in D],fontsize=20)
+yticks(fontsize=20)
+
+ylim(0,1)
+xlabel(r'Diffusion speed [${\rm \mu m^2 / s }$]',fontsize=24)
+#ylabel('ratio',fontsize=20)
+#legend()
+
+
+leg = legend(loc=1,
+ shadow=True,
+ pad=0.05
+ )
+#for l in leg.get_lines():
+# l.set_linewidth(1.5) # the legend line width
+
+
+show()
diff --git a/ecell4/egfrd/legacy/samples/mapk/run-ecell.py b/ecell4/egfrd/legacy/samples/mapk/run-ecell.py
new file mode 100644
index 0000000..bb443f1
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run-ecell.py
@@ -0,0 +1,21 @@
+
+
+
+
+#loadModel('model3a.eml')
+#loadModel('model3.eml')
+loadModel('model4.eml')
+
+lkpp = createLoggerStub('Variable:/:Kpp:Value')
+lkpp.create()
+
+#lk = createLoggerStub('Variable:/:K:Value')
+#lk.create()
+
+run(1200)
+
+from ecell.ECDDataFile import *
+
+#ECDDataFile(lkpp.getData()).save('Kpp_ODE_0.ecd')
+ECDDataFile(lkpp.getData()).save('Kpp2.ecd')
+#ECDDataFile(lk.getData()).save('K.ecd')
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_ecell_all.py b/ecell4/egfrd/legacy/samples/mapk/run_ecell_all.py
new file mode 100644
index 0000000..af585c6
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_ecell_all.py
@@ -0,0 +1,26 @@
+import os
+
+#MODEL_FILE = 'model.eml'
+ESS_FILE = 'run_ecell_model4.py'
+
+# Register jobs.
+
+aJobIDList = []
+
+for i in xrange(0,5):
+
+ VALUE_OF_S = i * 1000
+ aParameterDict = { 'MODEL_FILE': MODEL_FILE, 'VALUE_OF_S': VALUE_OF_S }
+
+ #registerEcellSession(ESS file, parameters, files that ESS uses)
+ aJobID = registerEcellSession(ESS_FILE, aParameterDict, [MODEL_FILE, ])
+ aJobIDList.append(aJobID) # Memorize the job IDs in aJobIDList.
+
+# Run the registered jobs.
+
+run()
+
+for aJobID in aJobIDList:
+
+ print " --- job id = %s ---" % aJobID
+ print getStdout(aJobID) # Print the output of each job.
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_ecell_model4.py b/ecell4/egfrd/legacy/samples/mapk/run_ecell_model4.py
new file mode 100644
index 0000000..9afc9c8
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_ecell_model4.py
@@ -0,0 +1,28 @@
+loadModel(MODEL_FILE)
+
+Kpp = createEntityStub('Variable:/:Kpp')
+K = createEntityStub('Variable:/:K')
+KK = createEntityStub('Variable:/:KK')
+P = createEntityStub('Variable:/:P')
+
+Kpp['Value'] = N_KPP
+K['Value'] = N_K
+KK['Value'] = N_KK
+P['Value'] = N_P
+
+if MODEL_FILE == 'model4-0.eml':
+ pass
+else:
+ try:
+ R13 = createEntityStub('Process:/:R13')
+ R14 = createEntityStub('Process:/:R14')
+ R13['k'] = KI
+ R14['k'] = KI
+ #print KI
+ except:
+ # processive model doesn't have R13, 14
+ pass
+
+run(1000000)
+print Kpp['Value'] / (N_KPP + N_K)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_ecell_model4_all.py b/ecell4/egfrd/legacy/samples/mapk/run_ecell_model4_all.py
new file mode 100644
index 0000000..2726c1f
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_ecell_model4_all.py
@@ -0,0 +1,56 @@
+import os
+import math
+import numpy
+
+MODEL_FILE0 = 'model4-0.eml'
+MODEL_FILE1 = 'model4.eml'
+ESS_FILE = 'run_ecell_model4.py'
+
+N_K_total = 300
+
+# Register jobs.
+
+jobs = {}
+
+
+
+for ti_str in ['0', '1e-7', '3e-7',
+ '1e-6', '3e-6',
+ '1e-5', '3e-5',
+ '1e-4', '3e-4',
+ '1e-3', '3e-3',
+ '1e-2', '3e-2',
+ '1e-1', '3e-1',
+ '1e-0']:
+ ti = float(ti_str)
+
+ if ti == 0:
+ MODEL_FILE = MODEL_FILE0
+ else:
+ MODEL_FILE = MODEL_FILE1
+ KI = math.log(2) / ti
+
+
+ for kpp_ratio in [0.11, 0.66]:
+ N_KPP = N_K_total * kpp_ratio
+ N_K = N_K_total - N_KPP
+
+ if ti != 0:
+ parameter_dict = { 'MODEL_FILE': MODEL_FILE,
+ 'N_KPP': N_KPP, 'N_K': N_K, 'KI': KI }
+ else:
+ parameter_dict = { 'MODEL_FILE': MODEL_FILE,
+ 'N_KPP': N_KPP, 'N_K': N_K }
+
+ jobID = registerEcellSession(ESS_FILE, parameter_dict, [MODEL_FILE, ])
+ jobs[jobID] = [ti_str, kpp_ratio]
+
+run()
+
+import sys
+
+for jobID in jobs.keys():
+
+ #print " --- job id = %s ---" % jobID
+ sys.stdout.write('%s %s' % (jobs[jobID][0],
+ getStdout(jobID)))
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_ecell_responsetime_all.py b/ecell4/egfrd/legacy/samples/mapk/run_ecell_responsetime_all.py
new file mode 100644
index 0000000..289dbc9
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_ecell_responsetime_all.py
@@ -0,0 +1,62 @@
+import os
+import math
+import numpy
+
+MODEL_FILE0 = 'model4-0.eml'
+MODEL_FILE1 = 'model4.eml'
+
+ESS_FILE = 'run_ecell_tc.py'
+
+DURATION = 1000
+
+# Register jobs.
+
+jobs = {}
+
+
+
+N_P = 30
+N_KK = 30
+
+N_KPP = 0
+N_K = 120
+
+cwd = os.getcwd()
+
+for ti_str in ['1e-2', '1e-6']:
+
+ ti = float(ti_str)
+
+ if ti == 0:
+ MODEL_FILE = MODEL_FILE0
+ KI='invalid'
+ else:
+ MODEL_FILE = MODEL_FILE1
+ KI = math.log(2) / ti
+
+
+ for D_str in ['%.3g'% 10 ** e for e in numpy.mgrid[-2:2.1:.1]]:
+
+ D = float(D_str)
+
+ OUTFILE = '%s/Kpp_ODE_%s_%s.ecd' % (cwd,D_str,ti_str)
+
+ parameter_dict = { 'MODEL_FILE': MODEL_FILE,
+ 'DURATION': DURATION,
+ 'OUTFILE': OUTFILE,
+ 'D': D_str,
+ 'N_KK': N_KK, 'N_P': N_P,
+ 'N_KPP': N_KPP, 'N_K': N_K, 'KI': KI }
+
+ jobID = registerEcellSession(ESS_FILE, parameter_dict, [MODEL_FILE, ])
+ #jobs[jobID] = [float(N_KK)/N_P, kpp_ratio]
+
+run()
+
+#import sys
+
+# for jobID in jobs.keys():
+
+# #print " --- job id = %s ---" % jobID
+# sys.stdout.write( '[%s, %s],' % ( jobs[jobID][0],
+# getStdout(jobID) ) )
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_ecell_ss_all.py b/ecell4/egfrd/legacy/samples/mapk/run_ecell_ss_all.py
new file mode 100644
index 0000000..4688ab3
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_ecell_ss_all.py
@@ -0,0 +1,58 @@
+import os
+import math
+import numpy
+
+MODEL_FILE0 = 'model4-0.eml'
+MODEL_FILE1 = 'model4.eml'
+
+MODEL_FILE1 = 'model4-processive.eml'
+
+ESS_FILE = 'run_ecell_model4.py'
+
+N_KK_P_total = 60
+N_K_total = 120
+
+# Register jobs.
+
+jobs = {}
+
+
+N_KK_list = range(60)
+
+ti_str = '1e-2'
+#ti_str = '1e-6'
+#ti_str = '0'
+
+ti = float(ti_str)
+
+if ti == 0:
+ MODEL_FILE = MODEL_FILE0
+ KI='invalid'
+else:
+ MODEL_FILE = MODEL_FILE1
+ KI = math.log(2) / ti
+
+kpp_ratio = 0.5
+for N_KK in N_KK_list:
+
+ N_P = N_KK_P_total - N_KK
+
+ N_KPP = N_K_total * kpp_ratio
+ N_K = N_K_total - N_KPP
+
+ parameter_dict = { 'MODEL_FILE': MODEL_FILE,
+ 'N_KK': N_KK, 'N_P': N_P,
+ 'N_KPP': N_KPP, 'N_K': N_K, 'KI': KI }
+
+ jobID = registerEcellSession(ESS_FILE, parameter_dict, [MODEL_FILE, ])
+ jobs[jobID] = [float(N_KK)/N_P, kpp_ratio]
+
+run()
+
+import sys
+
+for jobID in jobs.keys():
+
+ #print " --- job id = %s ---" % jobID
+ sys.stdout.write('[%s, %s],' % (jobs[jobID][0],
+ getStdout(jobID)))
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_ecell_tc.py b/ecell4/egfrd/legacy/samples/mapk/run_ecell_tc.py
new file mode 100644
index 0000000..6458ab4
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_ecell_tc.py
@@ -0,0 +1,83 @@
+
+
+
+loadModel(MODEL_FILE)
+
+Kpp = createEntityStub('Variable:/:Kpp')
+K = createEntityStub('Variable:/:K')
+KK = createEntityStub('Variable:/:KK')
+P = createEntityStub('Variable:/:P')
+
+Kpp['Value'] = N_KPP
+K['Value'] = N_K
+KK['Value'] = N_KK
+P['Value'] = N_P
+
+sigma = 5e-9
+D_tot = 1e-12 * float(D) * 2
+#D_ref = 2e-12
+
+kD = 4 * 3.14 * sigma * D_tot
+k1 = 4.514e-20
+k2 = 1.359
+k4 = 9.20e-20
+k5 = 1.73266
+
+Keq12 = k1 / k2
+Keq45 = k4 / k5
+
+N_A = 6e23
+
+k1_net = (1./((1./k1) + (1./kD)))*1000*N_A
+k2_net = (1./((1./k2) + (Keq12/kD)))
+
+k4_net = (1./((1./k4) + (1./kD)))*1000*N_A
+k5_net = (1./((1./k5) + (Keq45/kD)))
+
+message(k1_net)
+message(k2_net)
+message(k4_net)
+message(k5_net)
+
+R1 = createEntityStub('Process:/:R1')
+R2 = createEntityStub('Process:/:R2')
+R4 = createEntityStub('Process:/:R4')
+R5 = createEntityStub('Process:/:R5')
+R7 = createEntityStub('Process:/:R7')
+R8 = createEntityStub('Process:/:R8')
+R10 = createEntityStub('Process:/:R10')
+R11 = createEntityStub('Process:/:R11')
+
+R1['k'] = k1_net
+R2['k'] = k2_net
+R4['k'] = k4_net
+R5['k'] = k5_net
+R7['k'] = k1_net
+R8['k'] = k2_net
+R10['k'] = k4_net
+R11['k'] = k5_net
+
+
+if MODEL_FILE == 'model4-0.eml':
+ pass
+else:
+ try:
+ R13 = createEntityStub('Process:/:R13')
+ R14 = createEntityStub('Process:/:R14')
+ R13['k'] = KI
+ R14['k'] = KI
+ #print KI
+ except:
+ # processive model doesn't have R13, 14
+ pass
+
+
+lkpp = createLoggerStub('Variable:/:Kpp:Value')
+lkpp.create()
+
+run(DURATION)
+
+from ecell.ECDDataFile import *
+message(OUTFILE)
+ECDDataFile(lkpp.getData()).save(OUTFILE)
+message(lkpp.getData())
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_model3-smallt-2.py b/ecell4/egfrd/legacy/samples/mapk/run_model3-smallt-2.py
new file mode 100644
index 0000000..6c9440b
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_model3-smallt-2.py
@@ -0,0 +1,224 @@
+#!/usr/bin/env python
+
+'''
+# D_factor ti T N
+
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py 1 1 100 10
+
+'''
+
+
+from egfrd import *
+from bd import *
+
+def run(outfilename, D_factor, ti, T, N):
+ print outfilename
+
+ outfile_t = open(outfilename + '_t.dat', 'w')
+
+ outfile_t.write('%d\n' % N)
+
+ for i in range(N):
+ t = singlerun(D_factor, ti, T)
+ #print i, t
+
+ if t != -1:
+ outfile_t.write('%g\n' % t)
+ outfile_t.flush()
+
+
+ #[outfile_r.flush() for outfile_r in outfile_r_list]
+
+
+ outfile_t.close()
+ #[outfile_r.close() for outfile_r in outfile_r_list]
+
+
+
+def singlerun(D_factor, ti, T):
+
+ V = 1e-15
+ #V = 1e-16
+ D_ratio = 1
+
+ if ti == 0:
+ ki = float('inf')
+ else:
+ ki = math.log(2) / ti
+
+
+ D_ref = 1e-12
+
+ D_move = D_ref * D_factor
+
+ D_react = D_ref
+
+ # V in liter, L in meter
+ L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+ s = EGFRDSimulator()
+ s.set_world_size(L)
+
+ N = 180
+ matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+ s.set_matrix_size(matrix_size)
+
+
+ box1 = CuboidalRegion([0,0,0],[L,L,L])
+
+ radius = 2.5e-9
+
+ m = ParticleModel()
+
+# K = m.new_species_type('K', D_move, radius)
+ KK = m.new_species_type('KK', D_move, radius)
+# P = m.new_species_type('P', D_move, radius)
+ Kp = m.new_species_type('Kp', D_move, radius)
+# Kpp = m.new_species_type('Kpp', D_move, radius)
+# K_KK = m.new_species_type('K_KK', D_move, radius)
+ Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+# Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+# Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+ # inactive forms
+ KKi = m.new_species_type('KKi', D_move, radius)
+# Pi = m.new_species_type('Pi', D_move, radius)
+
+
+
+ # 1 2 K + KK <-> K_KK
+ # 3 K_KK -> Kp + KKi
+ # 4 5 Kp + KK <-> Kp_KK
+ # 6 Kp_KK -> Kpp + KKi
+ # 7 8 Kpp + P <-> Kpp_P
+ # 9 Kpp_P -> Kp + Pi
+ # 10 11 Kp + P <-> Kp_P
+ # 12 Kp_P -> K + Pi
+ # 13 KKi -> KK
+ # 14 Pi -> P
+
+
+ sigma = radius * 2
+ kD = k_D(D_react * 2, sigma)
+
+ N_K = C2N(200e-9, V)
+ N_KK = C2N(50e-9, V)
+ N_P = C2N(50e-9, V)
+
+ #print N_KK
+ #s.throw_in_particles(K, N_K, box1)
+ #s.throw_in_particles(KK, N_KK, box1)
+ #s.throw_in_particles(P, N_P, box1)
+
+ s.place_particle(Kp, [0,0,0])
+ s.place_particle(KKi, [0,0,sigma+1e-23])
+
+# s.throw_in_particles(KK, N_KK-1, box1)
+
+ # print kD
+ # print k_a(per_M_to_m3(0.02e9), kD)
+ # print k_a(per_M_to_m3(0.032e9), kD)
+ # sys.exit(0)
+
+# end_time = 0
+# while 1:
+# s.step()
+# next_time = s.scheduler.getTopTime()
+# if next_time > end_time:
+# s.stop(end_time)
+# break
+
+# s.reset()
+# k1 = k_a(per_M_to_m3(0.02e9), kD)
+# k2 = k_d(1.0, per_M_to_m3(0.02e9), kD)
+# k3 = 1.5
+ k4 = k_a(per_M_to_m3(0.032e9), kD)
+# k5 = k_d(1.0, per_M_to_m3(0.032e9), kD)
+# k6 = 15.0
+
+# r1 = create_binding_reaction_rule(K, KK, K_KK, k1)
+# m.network_rules.add_reaction_rule(r1)
+# r2 = create_unbinding_reaction_rule(K_KK, K, KK, k2)
+# m.network_rules.add_reaction_rule(r2)
+# r3 = create_unbinding_reaction_rule(K_KK, Kp, KKi, k3)
+# m.network_rules.add_reaction_rule(r3)
+
+ r4 = createcreate_binding_reaction_rule(Kp, KK, Kp_KK, k4)
+ m.network_rules.add_reaction_rule(r4)
+# r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k5)
+# m.network_rules.add_reaction_rule(r5)
+# r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KKi, k6)
+# m.network_rules.add_reaction_rule(r6)
+
+
+# r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k1)
+# m.network_rules.add_reaction_rule(r7)
+# r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k2)
+# m.network_rules.add_reaction_rule(r8)
+# r9 = create_unbinding_reaction_rule(Kpp_P, Kp, Pi, k3)
+# m.network_rules.add_reaction_rule(r9)
+
+# r10 = create_binding_reaction_rule(Kp, P, Kp_P, k4)
+# m.network_rules.add_reaction_rule(r10)
+# r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k5)
+# m.network_rules.add_reaction_rule(r11)
+# r12 = create_unbinding_reaction_rule(Kp_P, K, Pi, k6)
+# m.network_rules.add_reaction_rule(r12)
+
+
+ r13 = create_unimolecular_reaction_rule(KKi, KK, ki)
+ m.network_rules.add_reaction_rule(r13)
+# r14 = create_unimolecular_reaction_rule(Pi, P, ki)
+# m.network_rules.add_reaction_rule(r14)
+
+
+# logname = model + '_' + '_'.join(sys.argv[1:6]) + '_' +\
+# os.environ['SGE_TASK_ID']
+
+# outfile = open('data/' + logname + '_t.dat', 'w')
+
+ s.set_model(m)
+
+
+ while s.t < T:
+ s.step()
+
+ if s.last_reaction:
+ r = s.last_reaction
+ for p in r.products:
+# if p.species == Kpp:
+ if p.species == Kp_KK:
+ if s.t <= T:
+ return s.t
+ else:
+ return -1
+ if s.get_next_time() > T:
+ return -1
+
+ return -1
+
+
+if __name__ == '__main__':
+
+ import os
+
+ outfilename = 'data/model3-smallt_' + '_'.join(sys.argv[1:3]) +\
+ '_' + os.environ['SGE_TASK_ID']
+
+ def runmain():
+ run(outfilename, float(sys.argv[1]),
+ float(sys.argv[2]), float(sys.argv[3]), int(sys.argv[4]))
+
+
+
+ runmain()
+# try:
+# import cProfile as profile
+# except:
+# import profile
+# profile.run('runmain()', 'fooprof')
+
+
+# import pstats
+# pstats.Stats('fooprof').sort_stats('time').print_stats(40)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/run_model3-smallt.py b/ecell4/egfrd/legacy/samples/mapk/run_model3-smallt.py
new file mode 100644
index 0000000..b17e38d
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/run_model3-smallt.py
@@ -0,0 +1,224 @@
+#!/usr/bin/env python
+
+'''
+# D_factor ti T N
+
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py 1 1 100 10
+
+'''
+
+
+from egfrd import *
+from bd import *
+
+def run(outfilename, D_factor, ti, T, N):
+ print outfilename
+
+ outfile_t = open(outfilename + '_t.dat', 'w')
+
+ outfile_t.write('%d\n' % N)
+
+ for i in range(N):
+ t = singlerun(D_factor, ti, T)
+ #print i, t
+
+ if t != -1:
+ outfile_t.write('%g\n' % t)
+ outfile_t.flush()
+
+
+ #[outfile_r.flush() for outfile_r in outfile_r_list]
+
+
+ outfile_t.close()
+ #[outfile_r.close() for outfile_r in outfile_r_list]
+
+
+
+def singlerun(D_factor, ti, T):
+
+ V = 1e-15
+ #V = 1e-16
+ D_ratio = 1
+
+ if ti == 0:
+ ki = float('inf')
+ else:
+ ki = math.log(2) / ti
+
+
+ D_ref = 1e-12
+
+ D_move = D_ref * D_factor
+
+ D_react = D_ref
+
+ # V in liter, L in meter
+ L = math.pow(V * 1e-3, 1.0 / 3.0)
+
+ s = EGFRDSimulator()
+ s.set_world_size(L)
+
+ N = 180
+ matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+ s.set_matrix_size(matrix_size)
+
+
+ box1 = CuboidalRegion([0,0,0],[L,L,L])
+
+ radius = 2.5e-9
+
+ m = ParticleModel()
+
+# K = m.new_species_type('K', D_move, radius)
+ KK = m.new_species_type('KK', D_move, radius)
+# P = m.new_species_type('P', D_move, radius)
+ Kp = m.new_species_type('Kp', D_move, radius)
+# Kpp = m.new_species_type('Kpp', D_move, radius)
+# K_KK = m.new_species_type('K_KK', D_move, radius)
+ Kp_KK = m.new_species_type('Kp_KK', D_move, radius)
+# Kpp_P = m.new_species_type('Kpp_P', D_move, radius)
+# Kp_P = m.new_species_type('Kp_P', D_move, radius)
+
+ # inactive forms
+ KKi = m.new_species_type('KKi', D_move, radius)
+# Pi = m.new_species_type('Pi', D_move, radius)
+
+ s.set_model(m)
+
+ # 1 2 K + KK <-> K_KK
+ # 3 K_KK -> Kp + KKi
+ # 4 5 Kp + KK <-> Kp_KK
+ # 6 Kp_KK -> Kpp + KKi
+ # 7 8 Kpp + P <-> Kpp_P
+ # 9 Kpp_P -> Kp + Pi
+ # 10 11 Kp + P <-> Kp_P
+ # 12 Kp_P -> K + Pi
+ # 13 KKi -> KK
+ # 14 Pi -> P
+
+
+ sigma = radius * 2
+ kD = k_D(D_react * 2, sigma)
+
+ N_K = C2N(200e-9, V)
+ N_KK = C2N(50e-9, V)
+ N_P = C2N(50e-9, V)
+
+ #print N_KK
+ #s.throw_in_particles(K, N_K, box1)
+ #s.throw_in_particles(KK, N_KK, box1)
+ #s.throw_in_particles(P, N_P, box1)
+
+ s.place_particle(Kp, [0,0,0])
+ s.place_particle(KKi, [0,0,sigma+1e-20])
+
+ s.throw_in_particles(KK, N_KK-1, box1)
+
+ # print kD
+ # print k_a(per_M_to_m3(0.02e9), kD)
+ # print k_a(per_M_to_m3(0.032e9), kD)
+ # sys.exit(0)
+
+# end_time = 0
+# while 1:
+# s.step()
+# next_time = s.scheduler.getTopTime()
+# if next_time > end_time:
+# s.stop(end_time)
+# break
+
+# s.reset()
+# k1 = k_a(per_M_to_m3(0.02e9), kD)
+# k2 = k_d(1.0, per_M_to_m3(0.02e9), kD)
+# k3 = 1.5
+ k4 = k_a(per_M_to_m3(0.032e9), kD)
+# k5 = k_d(1.0, per_M_to_m3(0.032e9), kD)
+# k6 = 15.0
+
+# r1 = create_binding_reaction_rule(K, KK, K_KK, k1)
+# m.network_rules.add_reaction_rule(r1)
+# r2 = create_unbinding_reaction_rule(K_KK, K, KK, k2)
+# m.network_rules.add_reaction_rule(r2)
+# r3 = create_unbinding_reaction_rule(K_KK, Kp, KKi, k3)
+# m.network_rules.add_reaction_rule(r3)
+
+ r4 = create_binding_reaction_rule(Kp, KK, Kp_KK, k4)
+ m.network_rules.add_reaction_rule(r4)
+# r5 = create_unbinding_reaction_rule(Kp_KK, Kp, KK, k5)
+# m.network_rules.add_reaction_rule(r5)
+# r6 = create_unbinding_reaction_rule(Kp_KK, Kpp, KKi, k6)
+# m.network_rules.add_reaction_rule(r6)
+
+
+# r7 = create_binding_reaction_rule(Kpp, P, Kpp_P, k1)
+# m.network_rules.add_reaction_rule(r7)
+# r8 = create_unbinding_reaction_rule(Kpp_P, Kpp, P, k2)
+# m.network_rules.add_reaction_rule(r8)
+# r9 = create_unbinding_reaction_rule(Kpp_P, Kp, Pi, k3)
+# m.network_rules.add_reaction_rule(r9)
+
+# r10 = create_binding_reaction_rule(Kp, P, Kp_P, k4)
+# m.network_rules.add_reaction_rule(r10)
+# r11 = create_unbinding_reaction_rule(Kp_P, Kp, P, k5)
+# m.network_rules.add_reaction_rule(r11)
+# r12 = create_unbinding_reaction_rule(Kp_P, K, Pi, k6)
+# m.network_rules.add_reaction_rule(r12)
+
+
+ r13 = create_unimolecular_reaction_rule(KKi, KK, ki)
+ m.network_rules.add_reaction_rule(r13)
+# r14 = create_unimolecular_reaction_rule(Pi, P, ki)
+# m.network_rules.add_reaction_rule(r14)
+
+ s.set_model(m)
+
+
+# logname = model + '_' + '_'.join(sys.argv[1:6]) + '_' +\
+# os.environ['SGE_TASK_ID']
+
+# outfile = open('data/' + logname + '_t.dat', 'w')
+
+
+ while s.t < T:
+ s.step()
+
+ if s.last_reaction:
+ r = s.last_reaction
+ for p in r.products:
+# if p.species == Kpp:
+ if p.species == Kp_KK:
+ if s.t <= T:
+ return s.t
+ else:
+ return -1
+ if s.get_next_time() > T:
+ return -1
+
+ return -1
+
+
+if __name__ == '__main__':
+
+ import os
+
+ outfilename = 'data/model3-smallt_' + '_'.join(sys.argv[1:3]) +\
+ '_' + os.environ['SGE_TASK_ID']
+
+ def runmain():
+ run(outfilename, float(sys.argv[1]),
+ float(sys.argv[2]), float(sys.argv[3]), int(sys.argv[4]))
+
+
+
+ runmain()
+# try:
+# import cProfile as profile
+# except:
+# import profile
+# profile.run('runmain()', 'fooprof')
+
+
+# import pstats
+# pstats.Stats('fooprof').sort_stats('time').print_stats(40)
+
diff --git a/ecell4/egfrd/legacy/samples/mapk/second_assoc_ratio.py b/ecell4/egfrd/legacy/samples/mapk/second_assoc_ratio.py
new file mode 100644
index 0000000..758c4c8
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/second_assoc_ratio.py
@@ -0,0 +1,278 @@
+#!/usr/bin/env python
+
+import sys
+
+class Particle:
+ def __init__( self, particle ):
+ self.speciesName = particle[0]
+ self.id = particle[1]
+
+ def __eq__( self, other ):
+ return self.speciesName == other.speciesName and self.id == other.id
+
+
+
+ def __str__( self ):
+ return "( '%s', %d )" % ( self.speciesName, self.id )
+
+ def __repr__( self ):
+ return self.__str__()
+
+ def __hash__( self ):
+ return hash( self.speciesName ) ^ self.id
+
+
+class ReactionEvent:
+ def __init__( self, t, reactants, products ):
+ self.t = t
+ self.reactants = reactants
+ self.products = products
+
+
+def load_reactions( file ):
+
+ reactions = []
+
+ for line in file.readlines():
+ line = eval( line )
+ t = line[0]
+ reactants = [ Particle( p ) for p in line[1] ]
+ products = [ Particle( p ) for p in line[2] ]
+ reactions.append( ReactionEvent( t, reactants, products ) )
+
+ return reactions
+
+def rebind_ratio( reactions ):
+
+ KpCreated = {}
+ KpKK = {}
+
+ KpCurrentForm = {}
+ CurrentFormKp = {}
+ KKCurrentForm = {}
+ CurrentFormKK = {}
+
+ counter = 0
+ lasttime = 0
+
+ for r in reactions:
+ #print r.t, r.reactants, r.products
+
+ lasttime = r.t
+
+ # unbinding
+ if len( r.reactants ) == 1 and len( r.products ) == 2:
+
+ # K_KK -> Kp + KKi
+ # Kp first site phosphorylated.
+ if r.reactants[0].speciesName == 'K_KK':
+
+ for i, p in enumerate( r.products ):
+ if p.speciesName == 'Kp':
+ Kp = p
+ KKi = r.products[ 1 - i ]
+ if KKi.speciesName == 'KKi':
+
+ #print r.reactants[0], '->', Kp, KKi
+ KpCreated[Kp] = r.t
+
+ KpKK[Kp] = KKi
+
+ KpCurrentForm[Kp] = Kp
+ CurrentFormKp[Kp] = Kp
+ KKCurrentForm[KKi] = KKi
+ CurrentFormKK[KKi] = KKi
+
+ elif r.reactants[0].speciesName == 'Kp_KK':
+
+ Kp_KK = r.reactants[0]
+
+ # Kp_KK -> Kp + KK
+ for i, p in enumerate( r.products ):
+ if p.speciesName == 'Kp':
+ Kp = p
+ KK = r.products[ 1 - i ]
+ if KK.speciesName == 'KK':
+
+ #print r.reactants[0], '->', Kp, KK
+
+ if CurrentFormKp.has_key(Kp_KK):
+ originalKp = CurrentFormKp[Kp_KK]
+ KpCurrentForm[originalKp] = Kp
+ del CurrentFormKp[Kp_KK]
+ CurrentFormKp[Kp] = originalKp
+
+ if CurrentFormKK.has_key(Kp_KK):
+ originalKK = CurrentFormKK[Kp_KK]
+ KKCurrentForm[originalKK] = KK
+ del CurrentFormKK[Kp_KK]
+ CurrentFormKK[KK] = originalKK
+
+ break
+
+
+ # Kp_KK -> Kpp + KKi
+ for i, p in enumerate( r.products ):
+ if p.speciesName == 'Kpp':
+ Kpp = p
+ KKi = r.products[ 1 - i ]
+ if KKi.speciesName == 'KKi':
+
+ #print r.reactants[0], '->', Kpp, KKi
+
+ originalKp=None
+ originalKK=None
+
+ if CurrentFormKK.has_key(Kp_KK):
+ originalKK = CurrentFormKK[Kp_KK]
+ del KKCurrentForm[originalKK]
+ del CurrentFormKK[Kp_KK]
+
+ if CurrentFormKp.has_key( Kp_KK ):
+
+ originalKp = CurrentFormKp[Kp_KK]
+ del KpCurrentForm[originalKp]
+ del CurrentFormKp[Kp_KK]
+
+ #print originalKp
+
+ # second *phosphorylation*
+
+ # t_create = KpCreated[originalKp]
+ # t = r.t - t_create
+ # partner = KpKK[originalKp]
+
+
+ # if originalKK is not None and originalKK == partner:
+ # outfile.write( '%.18g\trebinding\n' % t )
+ # else:
+ # outfile.write( '%.18g\tdiffusion\n' % t )
+ # del KpCreated[originalKp]
+ # del KpKK[originalKp]
+
+
+
+
+
+ # binding
+ elif len( r.reactants ) == 2 and len( r.products ) == 1:
+
+
+ # Kp + KK -> Kp_KK
+ for i, p in enumerate( r.reactants ):
+ if p.speciesName == 'Kp':
+ Kp = p
+ KK = r.reactants[ 1 - i ]
+ if KK.speciesName == 'KK':
+ Kp_KK = r.products[0]
+ assert Kp_KK.speciesName == 'Kp_KK'
+
+ #print Kp, KK, '->', Kp_KK
+
+ if not CurrentFormKp.has_key( Kp ):
+ break
+
+ originalKp = CurrentFormKp[Kp]
+ KpCurrentForm[originalKp] = Kp_KK
+ del CurrentFormKp[Kp]
+ CurrentFormKp[Kp_KK] = originalKp
+
+ if CurrentFormKK.has_key(KK):
+ originalKK = CurrentFormKK[KK]
+ KKCurrentForm[originalKK] = Kp_KK
+ del CurrentFormKK[KK]
+ CurrentFormKK[Kp_KK] = originalKK
+ else:
+ originalKK = None
+
+ if KpCreated.has_key(originalKp):
+ # pass
+
+ # second *association*
+ t_create = KpCreated[originalKp]
+ t = r.t - t_create
+ partner = KpKK[originalKp]
+ if originalKK is not None and originalKK == partner:
+ outfile.write( '%.18g\trebinding\n' % t )
+ else:
+ outfile.write( '%.18g\tdiffusion\n' % t )
+ counter += 1
+ del KpCreated[originalKp]
+ del KpKK[originalKp]
+
+
+ break
+
+
+# # Kp + P -> Kp_P
+# for i, p in enumerate( r.reactants ):
+# if p.speciesName == 'Kp':
+# Kp = p
+# P = r.reactants[ 1 - i ]
+# if P.speciesName == 'P':
+# Kp_P = r.products[0]
+# assert Kp_P.speciesName == 'Kp_P'
+
+# if not CurrentFormKp.has_key( Kp ):
+# break
+
+# originalKp = CurrentFormKp[Kp]
+# KpCurrentForm[originalKp] = Kp_P
+# del CurrentFormKp[Kp]
+# CurrentFormKp[Kp_P] = originalKp
+
+# if KpCreated.has_key(originalKp):
+# # pass
+# del KpCreated[originalKp]
+# del KpKK[originalKp]
+
+
+# break
+
+
+
+ # monomolecular
+ elif len( r.reactants ) == 1 and len( r.products ) == 1:
+ if CurrentFormKK.has_key( r.reactants[0] ):
+ originalform = CurrentFormKK[ r.reactants[0] ]
+ KKCurrentForm[ originalform ] = r.products[0]
+ del CurrentFormKK[ r.reactants[0] ]
+ CurrentFormKK[ r.products[0] ] = originalform
+ #print 'transition', r.reactants[0], '->', r.products[0]
+
+ import numpy
+ nonreactions = [ t for t in KpCreated.values() if lasttime-t > 10]
+ print 'reactions: ', counter, 'non-reactions', len(nonreactions)
+ for t in nonreactions:
+ #if t > 60:
+ outfile.write( '%.18g\tno-reaction\n' % numpy.inf )
+
+
+
+
+
+if __name__ == '__main__':
+
+ import sys
+ import os
+ import glob
+
+ for pattern in sys.argv[1:]:
+
+ globpattern = pattern.replace('ALL','*')
+
+ l = os.path.basename( os.path.splitext( pattern )[0] )
+
+ outfilename = l + '.rebind'
+ outfile = open( outfilename, 'w' )
+ print >> sys.stderr, 'pattern ', l, '\noutfile', outfilename
+
+ filelist = glob.glob( globpattern )
+
+
+ for file in filelist:
+ reactions = load_reactions( open( file ) )
+ print >> sys.stderr, 'num reactions: ', len( reactions )
+ rebind_ratio( reactions )
+
+ outfile.close()
diff --git a/ecell4/egfrd/legacy/samples/mapk/second_phos_ratio.py b/ecell4/egfrd/legacy/samples/mapk/second_phos_ratio.py
new file mode 100644
index 0000000..d660158
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/mapk/second_phos_ratio.py
@@ -0,0 +1,281 @@
+#!/usr/bin/env python
+
+import sys
+
+class Particle:
+ def __init__( self, particle ):
+ self.speciesName = particle[0]
+ self.id = particle[1]
+
+ def __eq__( self, other ):
+ return self.speciesName == other.speciesName and self.id == other.id
+
+
+
+ def __str__( self ):
+ return "( '%s', %d )" % ( self.speciesName, self.id )
+
+ def __repr__( self ):
+ return self.__str__()
+
+ def __hash__( self ):
+ return hash( self.speciesName ) ^ self.id
+
+
+class ReactionEvent:
+ def __init__( self, t, reactants, products ):
+ self.t = t
+ self.reactants = reactants
+ self.products = products
+
+
+def load_reactions( file ):
+
+ reactions = []
+
+ for line in file.readlines():
+ line = eval( line )
+ t = line[0]
+ reactants = [ Particle( p ) for p in line[1] ]
+ products = [ Particle( p ) for p in line[2] ]
+ reactions.append( ReactionEvent( t, reactants, products ) )
+
+ return reactions
+
+def rebind_ratio( reactions ):
+
+ KpCreated = {}
+ KpKK = {}
+
+ KpCurrentForm = {}
+ CurrentFormKp = {}
+ KKCurrentForm = {}
+ CurrentFormKK = {}
+
+ counter = 0
+ lasttime = 0
+
+ for r in reactions:
+ #print r.t, r.reactants, r.products
+
+ lasttime = r.t
+
+ # unbinding
+ if len( r.reactants ) == 1 and len( r.products ) == 2:
+
+ # K_KK -> Kp + KKi
+ # Kp first site phosphorylated.
+ if r.reactants[0].speciesName == 'K_KK':
+
+ for i, p in enumerate( r.products ):
+ if p.speciesName == 'Kp':
+ Kp = p
+ KKi = r.products[ 1 - i ]
+ if KKi.speciesName == 'KKi':
+
+ #print r.reactants[0], '->', Kp, KKi
+ KpCreated[Kp] = r.t
+
+ KpKK[Kp] = KKi
+
+ KpCurrentForm[Kp] = Kp
+ CurrentFormKp[Kp] = Kp
+ KKCurrentForm[KKi] = KKi
+ CurrentFormKK[KKi] = KKi
+
+ elif r.reactants[0].speciesName == 'Kp_KK':
+
+ Kp_KK = r.reactants[0]
+
+ # Kp_KK -> Kp + KK
+ for i, p in enumerate( r.products ):
+ if p.speciesName == 'Kp':
+ Kp = p
+ KK = r.products[ 1 - i ]
+ if KK.speciesName == 'KK':
+
+ #print r.reactants[0], '->', Kp, KK
+
+ if CurrentFormKp.has_key(Kp_KK):
+ originalKp = CurrentFormKp[Kp_KK]
+ KpCurrentForm[originalKp] = Kp
+ del CurrentFormKp[Kp_KK]
+ CurrentFormKp[Kp] = originalKp
+
+ if CurrentFormKK.has_key(Kp_KK):
+ originalKK = CurrentFormKK[Kp_KK]
+ KKCurrentForm[originalKK] = KK
+ del CurrentFormKK[Kp_KK]
+ CurrentFormKK[KK] = originalKK
+
+ break
+
+
+ # Kp_KK -> Kpp + KKi
+ for i, p in enumerate( r.products ):
+ if p.speciesName == 'Kpp':
+ Kpp = p
+ KKi = r.products[ 1 - i ]
+ if KKi.speciesName == 'KKi':
+
+ #print r.reactants[0], '->', Kpp, KKi
+
+ originalKp=None
+ originalKK=None
+
+ if CurrentFormKK.has_key(Kp_KK):
+ originalKK = CurrentFormKK[Kp_KK]
+ del KKCurrentForm[originalKK]
+ del CurrentFormKK[Kp_KK]
+
+ if CurrentFormKp.has_key( Kp_KK ):
+
+ originalKp = CurrentFormKp[Kp_KK]
+ del KpCurrentForm[originalKp]
+ del CurrentFormKp[Kp_KK]
+
+ #print originalKp
+
+ # second *phosphorylation*
+
+ t_create = KpCreated[originalKp]
+ t = r.t - t_create
+ partner = KpKK[originalKp]
+ counter += 1
+
+ if originalKK is not None and originalKK == partner:
+ outfile.write( '%.18g\trebinding\n' % t )
+ else:
+ outfile.write( '%.18g\tdiffusion\n' % t )
+
+ del KpCreated[originalKp]
+ del KpKK[originalKp]
+
+
+
+
+ # binding
+ elif len( r.reactants ) == 2 and len( r.products ) == 1:
+
+
+ # Kp + KK -> Kp_KK
+ for i, p in enumerate( r.reactants ):
+ if p.speciesName == 'Kp':
+ Kp = p
+ KK = r.reactants[ 1 - i ]
+ if KK.speciesName == 'KK':
+ Kp_KK = r.products[0]
+ assert Kp_KK.speciesName == 'Kp_KK'
+
+ #print Kp, KK, '->', Kp_KK
+
+ if not CurrentFormKp.has_key( Kp ):
+ break
+
+ originalKp = CurrentFormKp[Kp]
+ KpCurrentForm[originalKp] = Kp_KK
+ del CurrentFormKp[Kp]
+ CurrentFormKp[Kp_KK] = originalKp
+
+ if CurrentFormKK.has_key(KK):
+ originalKK = CurrentFormKK[KK]
+ KKCurrentForm[originalKK] = Kp_KK
+ del CurrentFormKK[KK]
+ CurrentFormKK[Kp_KK] = originalKK
+ else:
+ originalKK = None
+
+ if KpCreated.has_key(originalKp):
+ pass
+
+ # # second *association*
+ # t_create = KpCreated[originalKp]
+ # t = r.t - t_create
+ # partner = KpKK[originalKp]
+ # if originalKK is not None and originalKK == partner:
+ # outfile.write( '%.18g\trebinding\n' % t )
+ # else:
+ # outfile.write( '%.18g\tdiffusion\n' % t )
+ # counter += 1
+ # del KpCreated[originalKp]
+ # del KpKK[originalKp]
+
+
+ break
+
+
+ # Kp + P -> Kp_P
+ for i, p in enumerate( r.reactants ):
+ if p.speciesName == 'Kp':
+ Kp = p
+ P = r.reactants[ 1 - i ]
+ if P.speciesName == 'P':
+ Kp_P = r.products[0]
+ assert Kp_P.speciesName == 'Kp_P'
+
+ if not CurrentFormKp.has_key( Kp ):
+ break
+
+ originalKp = CurrentFormKp[Kp]
+ KpCurrentForm[originalKp] = Kp_P
+ del CurrentFormKp[Kp]
+ CurrentFormKp[Kp_P] = originalKp
+
+ if KpCreated.has_key(originalKp):
+# pass
+ del KpCreated[originalKp]
+ del KpKK[originalKp]
+
+
+ break
+
+
+
+ # monomolecular
+ elif len( r.reactants ) == 1 and len( r.products ) == 1:
+ if CurrentFormKK.has_key( r.reactants[0] ):
+ originalform = CurrentFormKK[ r.reactants[0] ]
+ KKCurrentForm[ originalform ] = r.products[0]
+ del CurrentFormKK[ r.reactants[0] ]
+ CurrentFormKK[ r.products[0] ] = originalform
+ #print 'transition', r.reactants[0], '->', r.products[0]
+
+ #
+ # *second association* needs the following
+ #
+ import numpy
+ nonreactions = [ t for t in KpCreated.values() if lasttime-t > 10]
+ print 'reactions: ', counter, 'non-reactions', len(nonreactions)
+ # for t in nonreactions:
+ # #if t > 60:
+ # outfile.write( '%.18g\tno-reaction\n' % numpy.inf )
+
+
+
+
+
+if __name__ == '__main__':
+
+ import sys
+ import os
+ import glob
+
+ for pattern in sys.argv[1:]:
+
+ globpattern = pattern.replace('ALL','*')
+
+ l = os.path.basename( os.path.splitext( pattern )[0] )
+
+ outfilename = l + '.rebind'
+ outfile = open( outfilename, 'w' )
+ print >> sys.stderr, 'pattern ', l, '\noutfile', outfilename
+
+ filelist = glob.glob( globpattern )
+
+
+ for file in filelist:
+ reactions = load_reactions( open( file ) )
+ print >> sys.stderr, 'num reactions: ', len( reactions )
+ rebind_ratio( reactions )
+
+ outfile.close()
diff --git a/ecell4/egfrd/legacy/samples/pushpull/fractionS.py b/ecell4/egfrd/legacy/samples/pushpull/fractionS.py
new file mode 100644
index 0000000..6a1ccb3
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/pushpull/fractionS.py
@@ -0,0 +1,21 @@
+import math
+
+
+def fraction_Sp(E1, E2, K):
+
+ if E1 == E2:
+ return 0.5
+
+ num = E1 - E2 - (E1 + E2) * K + \
+ math.sqrt((E1 - E2) ** 2 + 2 * K * (E1 - E2) ** 2 + \
+ ((E1 + E2) * K) ** 2)
+ den = 2 * (E1 - E2)
+
+ return num / den
+
+def fraction_S(E1, E2, K):
+
+ return 1.0 - fraction_Sp(E1, E2, K)
+
+
+
diff --git a/ecell4/egfrd/legacy/samples/pushpull/plot.py b/ecell4/egfrd/legacy/samples/pushpull/plot.py
new file mode 100644
index 0000000..cf9c694
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/pushpull/plot.py
@@ -0,0 +1,167 @@
+#!/usr/bin/env python
+
+
+import sys
+import string
+import fnmatch
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+
+
+from fractionS import *
+
+N_A = 6.0221367e23
+
+E2 = 5
+
+def plot_theory(K):
+
+ N = 1000
+ minE1 = 0.1
+ maxE1 = 100.
+ e1array = numpy.mgrid[minE1:maxE1:(maxE1-minE1)/N]
+
+ farray = [fraction_Sp(E1, E2, K) for E1 in e1array]
+ farray = numpy.array(farray)
+ #print farray
+
+ semilogx(e1array/E2, farray, label='K = %f' % K)
+
+def file_mean(filename, skip):
+
+ f = open(filename)
+ f.seek(-1000, os.SEEK_END)
+ lines = f.readlines()
+
+ lastline = lines[-1]
+
+ lastlinedata = lastline.split()
+ if lastlinedata[0] < skip-1:
+ raise 'oops'
+ Sp = int(lastlinedata[5])
+ PSp = int(lastlinedata[6])
+ print Sp, PSp
+ y = float(Sp + PSp)
+ print lastlinedata
+ return y
+
+# def file_mean(filename, skip):
+# ycolumns = [2, ]
+# #ycolumns = [2,6]
+# #ycolumns = [3,5]
+# #ycolumns = [2,6,3,5]
+
+# data = loadtxt(filename)
+# x = data[:,0]
+# y = data[:,ycolumns[0]]
+
+# start = x.searchsorted(skip)
+# if len(x)<=start:
+# return None
+
+# x = x[start:]
+# y = y[start:]
+# #print x[-1]
+
+# xdiff = x[1:] - x[:-1]
+# yscaled = y[:-1] * xdiff
+# yscaledmean = yscaled.sum() / (x[-1] - x[0])
+# print yscaledmean, y.mean()
+# #return y.mean()
+# return yscaledmean
+
+
+
+import glob
+import os
+
+S_tot = 200.0
+
+E_tot = 20
+
+model = 'pushpull'
+Keq_str = '0.03'
+#Keq_str = '5'
+#koff_ratio_str = '0.1'
+koff_ratio_str = '0.5'
+#koff_ratio_str = '0.1'
+#koff_ratio_str = '0'
+V = '1e-16'
+T = '100'
+#mode = 'normal'
+#mode = 'localized'
+#mode = 'immobile'
+
+skip = float(T) *0.9
+
+dir = sys.argv[1]
+outdir = sys.argv[2]
+#pattern = sys.argv[2]
+#globpattern = pattern.replace('ALL','*') + '_*.dat'
+
+
+def plot(Keq_str, mode, V):
+
+ N_P=None
+ for N_K in range(20):
+ globpattern = '_'.join((model, Keq_str, koff_ratio_str, '200', str(N_K),
+ '*', '*', mode, '*')) + '_tc.dat'
+ print globpattern
+ filelist = glob.glob(dir + os.sep + globpattern)
+ if not filelist:
+ continue
+
+ N_P = E_tot - N_K
+
+ fnpattern = \
+ '_'.join((model, Keq_str, koff_ratio_str, '200', str(N_K),
+ str(N_P), V, mode, '*')) + '_tc.dat'
+
+ filelist2 = fnmatch.filter(filelist, dir + os.sep + fnpattern)
+ if not filelist2:
+ continue
+
+ data = []
+
+
+ for file in filelist2:
+ print file
+ res = file_mean(file, skip)
+ if res:
+ data.append(res)
+ data = numpy.array(data)
+ print data
+ data /= S_tot
+ mean = data.mean()
+ std_err = data.std()/math.sqrt(len(data))
+ print mean, std_err
+
+ errorbar(float(N_K)/N_P, mean, yerr=std_err, fmt='k+')
+
+ #if N_K != N_P:
+ errorbar(float(N_P)/N_K, 1.0 - mean, yerr=std_err, fmt='k+')
+
+ plot_theory(float(Keq_str))
+
+ xlim(0.02,50)
+ ylim(0,1.0)
+
+ figtitle = string.join((model, Keq_str, koff_ratio_str, 'ALL',
+ V, mode),
+ '_')
+ #title(figtitle)
+
+ #show()
+ savefig(outdir + '/' + figtitle + '.png', dpi=80)
+ cla()
+
+
+for Keq in ['0.03', '0.1', '0.3', '1', '3']:
+ for V in ['1e-16', '1e-15']:
+ for mode in ['localized', 'immobile', 'normal']:
+
+ plot(Keq, mode, V)
+
diff --git a/ecell4/egfrd/legacy/samples/pushpull/plot_tc.py b/ecell4/egfrd/legacy/samples/pushpull/plot_tc.py
new file mode 100644
index 0000000..fa0ceb3
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/pushpull/plot_tc.py
@@ -0,0 +1,77 @@
+#!/usr/bin/env python
+
+import sys
+
+import numpy
+import scipy.io
+
+import fractionS
+
+from matplotlib.pylab import *
+
+def load_header(filename):
+ file = open(filename)
+ header = []
+ for line in file.readlines():
+ if line[0:2] == '#@':
+ hline = line[2:].lstrip()
+ header.append(hline)
+
+ return header
+
+def add_columns(data, ycolumns):
+
+ y = numpy.array([data[:,col] for col in ycolumns])
+
+ y = y.sum(0)
+
+ return y
+
+def plot_theory(E1, E2, K, maxt):
+
+ frac = fractionS.fraction_Sp(E1, E2, K)
+ x = [0.0, maxt]
+ y = [frac,frac]
+
+ plot(x, y)
+
+
+def plot_file(filename):
+ ycolumns = [5, ]
+ #ycolumns = [2,6]
+ #ycolumns = [3,5]
+ #ycolumns = [2,6,3,5]
+
+ header = load_header(filename)
+ print header
+ for l in header:
+ exec(l)
+
+
+ data = loadtxt(filename)
+ x = data[:,0]
+ y = add_columns(data, ycolumns)
+
+ plot_theory(N_K, N_P, Keq, x[-1])
+ plot(x, y)# / S_tot)
+
+
+import glob
+import os
+
+pattern = sys.argv[1]
+globpattern = pattern.replace('ALL','*')
+
+figtitle = os.path.basename(os.path.splitext(pattern)[0])
+print title
+#print globpattern
+filelist = glob.glob(globpattern)
+#print filelist
+for filename in filelist:
+ plot_file(filename)
+
+title(figtitle)
+
+#savefig('figs/' + figtitle + '.png', dpi=80)
+
+show()
diff --git a/ecell4/egfrd/legacy/samples/pushpull/pushpull.em b/ecell4/egfrd/legacy/samples/pushpull/pushpull.em
new file mode 100644
index 0000000..566be8a
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/pushpull/pushpull.em
@@ -0,0 +1,137 @@
+@{MAIN_STEPPER='DE1'}
+@{MAIN_PROCESS='MassActionFluxProcess'}
+
+@#{MAIN_STEPPER='NR1'}
+@#{MAIN_PROCESS='GillespieProcess'}
+
+#Stepper DiscreteEventStepper( NR1 )
+#{
+#}
+
+Stepper ODEStepper( DE1 )
+{
+}
+
+@{
+VOL = 1e-16
+N_A = 6.02214e+23
+
+def C2N( conc ):
+ num = N_A * VOL * conc
+ print round( num )
+
+koff_ratio = .1
+
+Keq = 0.03
+
+kon = 0.03e9
+
+#{C2N( 249e-9 )};
+NS = 200
+S_conc = NS / N_A / VOL
+
+kcatkoff = Keq * S_conc * kon
+kcat = kcatkoff * (1-koff_ratio)
+koff = kcatkoff * koff_ratio
+
+NSp = 0
+NP = 10
+NK = 10
+}
+
+System System( / )
+{
+ StepperID @MAIN_STEPPER;
+
+ Variable Variable( SIZE )
+ {
+ Value @(VOL);
+ }
+
+
+ Variable Variable( S )
+ {
+ Value @(NS);
+ }
+
+ Variable Variable( P )
+ {
+ Value @(NP);
+ }
+
+ Variable Variable( K )
+ {
+ Value @(NK);
+ }
+
+ Variable Variable( KS )
+ {
+ Value 0;
+ }
+
+ Variable Variable( Sp )
+ {
+ Value @(NSp);
+ }
+
+ Variable Variable( PSp )
+ {
+ Value 0;
+ }
+
+ Process @(MAIN_PROCESS)( R1 )
+ {
+ VariableReferenceList [ _ :.:S -1 ]
+ [ _ :.:K -1 ]
+ [ _ :.:KS 1];
+ k @(kon);
+ }
+
+ Process @(MAIN_PROCESS)( R2 )
+ {
+ VariableReferenceList [ _ :.:KS -1 ]
+ [ _ :.:S 1 ]
+ [ _ :.:K 1 ];
+ k @(koff);
+ }
+
+ Process @(MAIN_PROCESS)( R3 )
+ {
+ VariableReferenceList [ _ :.:KS -1 ]
+ [ _ :.:Sp 1 ]
+ [ _ :.:K 1 ];
+ k @(kcat);
+ }
+
+
+ Process @(MAIN_PROCESS)( R4 )
+ {
+ VariableReferenceList [ _ :.:Sp -1 ]
+ [ _ :.:P -1 ]
+ [ _ :.:PSp 1 ];
+ k @(kon);
+ }
+
+ Process @(MAIN_PROCESS)( R5 )
+ {
+ VariableReferenceList [ _ :.:PSp -1 ]
+ [ _ :.:Sp 1 ]
+ [ _ :.:P 1 ];
+ k @(koff);
+ }
+
+ Process @(MAIN_PROCESS)( R6 )
+ {
+ VariableReferenceList [ _ :.:PSp -1 ]
+ [ _ :.:P 1 ]
+ [ _ :.:S 1 ];
+ k @(kcat);
+ }
+
+
+
+
+
+
+}
+
diff --git a/ecell4/egfrd/legacy/samples/pushpull/pushpull.py b/ecell4/egfrd/legacy/samples/pushpull/pushpull.py
new file mode 100644
index 0000000..1388541
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/pushpull/pushpull.py
@@ -0,0 +1,231 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+import os
+import dumper
+
+from fractionS import *
+
+
+# Args:
+# Keq
+# koff_ratio
+# N_K
+# N_P
+# V (liter)
+# mode: 'normal' 'immobile' 'localized' 'single' 'clustered'
+# T
+
+Keq_str = sys.argv[1]
+koff_ratio_str = sys.argv[2]
+N_S_total = int(sys.argv[3])
+N_K = int(sys.argv[4])
+N_P = int(sys.argv[5])
+V_str = sys.argv[6]
+mode = sys.argv[7]
+T_str = sys.argv[8]
+
+
+Keq = float(Keq_str)
+koff_ratio = float(koff_ratio_str)
+V = float(V_str)
+T = float(T_str)
+
+radius = 2.5e-9
+sigma = radius * 2
+D1 = 1.0e-12
+
+
+
+if mode == 'normal':
+ D2 = D1
+elif mode == 'immobile' or mode == 'localized' or mode == 'single':
+ D2 = 0
+else:
+ raise 'invalid mode'
+
+
+L = (V * 1e-3) ** (1.0 / 3.0)
+
+
+N = N_S_total * 1.1
+matrix_size = min(max(3, int((3 * N) ** (1.0/3.0))), 60)
+print 'matrix_size=', matrix_size
+
+w = World(L, matrix_size)
+s = EGFRDSimulator(w)
+
+#s.set_dt_factor(1e-5)
+print V, L
+
+print C2N(498e-9, V)
+
+
+
+box1 = CuboidalRegion([0,0,0],[L,L,L])
+plain1 = CuboidalRegion([0,0,0],[0,L,L])
+plain2 = CuboidalRegion([L/2,0,0],[L/2,L,L])
+# not supported yet
+#s.add_surface(box1)
+
+m = ParticleModel()
+
+S = m.new_species_type('S', D1, radius)
+P = m.new_species_type('P', D2, radius)
+K = m.new_species_type('K', D2, radius)
+KS = m.new_species_type('KS', D2, radius)
+Sp = m.new_species_type('Sp', D1, radius)
+PSp = m.new_species_type('PSp', D2, radius)
+
+#fracS = fraction_S(N_K, N_P, Keq)
+fracS = 1
+
+
+S_conc = N_S_total / V * 1e3 # in #/m^3
+
+N_S = N_S_total * fracS
+N_Sp = N_S_total - N_S
+
+Dtot = D1 + D2
+
+#Dtot_ref = 1e-12
+
+#ka = k_a(kon, k_D(Dtot, sigma))
+#ka = 9e9 / N_A / 1e3 # 1/M s -> m^3/s
+
+kD = k_D(Dtot, sigma)
+#ka = k_a(kon, kD)
+#kon = per_M_to_m3(0.03e9)
+
+ka = 7e-19
+kon = k_on(ka, kD)
+
+
+Keq_S = Keq * S_conc
+
+kcatkoff = Keq_S * kon
+koff = kcatkoff * koff_ratio
+kcat = kcatkoff - koff
+
+if mode == 'single':
+ kcat1 = kcat * float(N_K) / float(N_P)
+ koff1 = kcatkoff - kcat1
+ kcat2 = kcat
+ koff2 = koff
+else:
+ kcat1 = kcat2 = kcat
+ koff1 = koff2 = koff
+
+
+kd1 = k_d(koff, kon, kD)
+kd2 = k_d(koff2, kon, kD)
+
+print 'ka', ka, 'kD', kD, 'kd1', kd1, 'kd2', kd2
+print 'kon m^3/s', kon, '1/M s', kon * N_A * 1e3
+print 'koff1 1/s ', koff1
+print 'kcat1 1/s ', kcat1
+print 'koff2 1/s ', koff2
+print 'kcat2 1/s ', kcat2
+
+assert koff2 >= 0
+
+
+
+print 'S mol conc', S_conc / 1e3 / N_A
+
+print (koff1 + kcat1)/kon/S_conc
+
+
+#sys.exit(0)
+
+s.set_model(m)
+
+if mode == 'normal' or mode == 'immobile':
+ s.throw_in_particles(K, N_K, box1)
+ s.throw_in_particles(P, N_P, box1)
+elif mode == 'localized':
+ s.throw_in_particles(K, N_K, plain1)
+ s.throw_in_particles(P, N_P, plain2)
+elif mode == 'single':
+ x = L/2
+ yz = L/2
+ tl = L/4
+ s.place_particle(K, [tl, tl, tl])
+ s.place_particle(K, [tl, tl, yz+tl])
+ s.place_particle(K, [tl, yz+tl, tl])
+ s.place_particle(K, [tl, yz+tl, yz+tl])
+ s.place_particle(P, [x+tl, tl, tl])
+ s.place_particle(P, [x+tl, tl, yz+tl])
+ s.place_particle(P, [x+tl, yz+tl, tl])
+ s.place_particle(P, [x+tl, yz+tl, yz+tl])
+else:
+ assert False
+
+
+
+s.throw_in_particles(Sp, N_Sp, box1)
+s.throw_in_particles(S, N_S, box1)
+
+# Stir before actually start the sim.
+
+stir_time = 1e-7
+while 1:
+ s.step()
+ next_time = s.scheduler.getTopTime()
+ if next_time > stir_time:
+ s.stop(stir_time)
+ break
+
+s.reset()
+
+# 1 2 S + K <-> KS
+# 3 KS -> K + Sp
+# 4 5 Sp + P <-> PSp
+# 6 PSp -> P + S
+
+
+r1 = create_binding_reaction_rule(S, K, KS, ka)
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(KS, S, K, kd1)
+m.network_rules.add_reaction_rule(r2)
+r3 = create_unbinding_reaction_rule(KS, K, Sp, kcat1)
+m.network_rules.add_reaction_rule(r3)
+r4 = create_binding_reaction_rule(Sp, P, PSp, ka)
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unbinding_reaction_rule(PSp, Sp, P, kd2)
+m.network_rules.add_reaction_rule(r5)
+r6 = create_unbinding_reaction_rule(PSp, P, S, kcat2)
+m.network_rules.add_reaction_rule(r6)
+
+
+s.set_model(m)
+
+
+model = 'pushpull'
+
+# 'pushpull-Keq-koff_ratio-N_K-N_P-V-mode.dat'
+l = Logger(logname = model + '_' + '_'.join(sys.argv[1:8]) + '_' +\
+ os.environ['SGE_TASK_ID'],
+ comment = '@ model=\'%s\'; Keq=%s; koff_ratio=%s\n' %
+ (model, Keq_str, koff_ratio_str) +
+ '#@ V=%s; N_K=%s; N_P=%s; mode=\'%s\'; T=%s\n' %
+ (V_str, N_K, N_P, mode, T_str) +
+ '#@ kon=%g; koff1=%g; koff2=%g; N_S_total=%s\n' %
+ (kon, koff1, koff2, N_S_total) +
+ '#@ kcat1=%g; kcat2=%g\n' %
+ (kcat1, kcat2) +
+ '#@ ka=%g; kd1=%g; kd2=%g\n' %
+ (ka, kd1, kd2))
+
+interrupter = FixedIntervalInterrupter(s, 1e-7, l)
+
+l.start(s)
+while s.t < T:
+ interrupter.step()
+
+ if s.last_reaction:
+ #log.info(dumper.dump_particles(s))
+ l.log(s, s.t)
diff --git a/ecell4/egfrd/legacy/samples/rebind/data/.empty-dir b/ecell4/egfrd/legacy/samples/rebind/data/.empty-dir
new file mode 100644
index 0000000..e69de29
diff --git a/ecell4/egfrd/legacy/samples/rebind/plot.py b/ecell4/egfrd/legacy/samples/rebind/plot.py
new file mode 100644
index 0000000..d7bc4c8
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/rebind/plot.py
@@ -0,0 +1,159 @@
+#!/usr/bin/env/python
+
+# varying kf
+# python plot.py 05/data/rebind_1_0.1_ALL_t.dat 05/data/rebind_1_1_ALL_t.dat 05/data/rebind_1_10_ALL_t.dat
+
+# 0.01 didn't run correctly?
+# 05/data/rebind_1_0.01_ALL_t.dat
+
+
+# varying D
+# python plot.py 07/data/rebind_0.1_10_0_ALL_t.dat 07/data/rebind_1_10_0_ALL_t.dat 07/data/rebind_10_10_0_ALL_t.dat
+
+
+import sys
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+#import _gfrd
+
+
+N_A = 6.0221367e23
+
+N = 1000
+
+sigma = 5e-9
+
+#r0 = sigma
+D_tot = 2e-12
+#kf = 10 * sigma * D
+
+tau = sigma*sigma / D_tot
+rmin = sigma
+
+def load_data(filename):
+ infile = open(filename)
+ data = array([float(x) for x in infile.read().split()], numpy.float)
+ infile.close()
+ return data
+
+
+def plot_hist(data, xmin, xmax, N):
+
+ # xmin = data.min()
+ #xmax = data.max()
+
+ n, bins = numpy.histogram(numpy.log10(data), bins=N, new=True)
+ n = n.astype(numpy.floating)
+ n /= float(len(data))
+ x = (10**bins[1:]+ 10**bins[:-1])/2
+ dx = (10**bins[1:]- 10**bins[:-1])
+ y = n / dx#+1e-10
+ print x.shape, y.shape
+ print x, y
+
+ print y.sum()
+ loglog(x, y)#, label=filename )
+
+
+if __name__ == '__main__':
+
+ import os
+ import glob
+
+ xmin = 1e-9
+ xmax = 1e3
+
+ axes([.16,.16,.8,.8])
+
+
+ for i in range(len(sys.argv[1:])/1):
+ simpattern = sys.argv[i+1]
+
+ globpattern = simpattern.replace('ALL','*')
+ l = os.path.basename(os.path.splitext(simpattern)[0])
+ print 'pattern ', l
+ filelist = glob.glob(globpattern)
+ print filelist
+ data = []
+ for file in filelist:
+ data.append(load_data(file))
+ data = numpy.concatenate(data)
+ print len(data)
+
+ plot_hist(data, xmin, xmax, N)
+
+
+ ka = 0.092e-18
+ #1/(1/
+
+
+ kon = 5.313e-20
+ C_B = 16.6e-9
+
+ x = 10 ** numpy.mgrid[-12:3:.1]
+ y = kon * C_B * 1000* N_A * numpy.exp(- kon * C_B * 1000 * N_A * x)
+ loglog(x, y, 'k--')
+
+ print x, y
+
+
+ x = 10 ** numpy.mgrid[-12:-5.7:.1]
+ y = 1e3 * x ** (- 1./2.)
+ loglog(x, y, 'k:', lw=2)
+
+
+ x = 10 ** numpy.mgrid[-5.5:-2:.1]
+ y = 1e-3 * x ** (- 3./2.)
+ loglog(x, y, 'k:', lw=2)
+
+
+ text(7e-9,3e7,r'$p \propto \ t^{-1/2}$', size=20)
+ text(2e-5,4e4,r'$p \propto \ t^{-3/2}$', size=20)
+
+
+ xticks([1e-15,1e-12, 1e-9, 1e-6, 1e-3, 1, 1e3],
+ [r'${\rm 1 fs}$',
+ r'${\rm 1 ps}$',
+ r'${\rm 1 ns}$',
+ r'${\rm 1 \mu s}$',
+ r'${\rm 1 ms}$',
+ r'${\rm 1 s}$',
+ r'${\rm 1000 s}$'],
+ size=24)
+ #yticks([],[])
+
+ yticks([1e-3,1e0, 1e3, 1e6, 1e9], size=20)
+
+ leg = legend(
+# # D
+ (r'$D=0.1 \ \ {\rm \mu m^2 / s}$',
+ r'$D=1.0 \ \ {\rm \mu m^2 / s}$',
+ r'$D=10 \ \ {\rm \mu m^2 / s}$',
+ r'Well-stirred ($D=1$)',
+ # kf
+# (r'$k_a = 0.017 \ {\rm nM^{-1} s^{-1}}$',
+# r'$k_a = 0.17 \ \ {\rm nM^{-1} s^{-1}}$',
+# r'$k_a = 1.7 \ \ \ \ {\rm nM^{-1} s^{-1}}$',
+ ),
+ loc=1,
+ shadow=True,
+ pad=0.05
+ )
+ for l in leg.get_lines():
+ l.set_linewidth(1.5) # the legend line width
+
+
+ #xlabel(r'$r / \sigma$', fontsize='large')
+ xlabel(r'$t$', size=24)
+ ylabel(r'$p(t)$', size=24)
+ #xlim(2e-12, 1e2)
+ xlim(5e-10, 1e2)
+ ylim(1.1e-6, 2e9)
+ #solline.set_label(r'theory')
+ #legend(handlelen=0.02, pad=0.02,handletextsep=0.01, labelsep=0.001)
+ #grid()
+ show()
+
diff --git a/ecell4/egfrd/legacy/samples/rebind/run.py b/ecell4/egfrd/legacy/samples/rebind/run.py
new file mode 100644
index 0000000..3d1a56b
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/rebind/run.py
@@ -0,0 +1,195 @@
+#!/usr/bin/env python
+
+'''
+# D_factor N_B N_X N
+
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py 1 1 100 10
+
+'''
+
+
+from egfrd import *
+from bd import *
+import sys
+
+def run(outfilename, D_factor, N_B, N_X, N):
+ print outfilename
+
+ radius = 2.5e-9
+ sigma = radius * 2
+ D = 1e-12
+ D_tot = D * 2
+
+ tau = sigma**2 / D_tot
+ print 'tau=', tau
+
+ #T_list = [tau * .1, INF]
+ T_list = [INF]
+
+ outfile_t = open(outfilename + '_t.dat', 'w')
+ #outfile_r_list = [open(outfilename + '_r_-1.dat', 'w')]
+
+ for i in range(N):
+ r_list, t_list = singlerun(T_list, D_factor, N_B, N_X)
+
+ for t in t_list:
+ outfile_t.write('%g\n' % t)
+
+ #for j in range(len(r_list)):
+ # outfile_r_list[j].write('%g\n' % r_list[j])
+
+ print i, r_list, t_list
+ outfile_t.flush()
+ #[outfile_r.flush() for outfile_r in outfile_r_list]
+
+
+ outfile_t.close()
+ #[outfile_r.close() for outfile_r in outfile_r_list]
+
+
+
+def singlerun(T_list, D_factor, N_B, N_X):
+
+ # 100 nM = 100e-9 * N_A * 100 / m^3 = 6.02e19
+ # V = 1 / 6.02e19 = 1.66e-20 m^3
+ # L = 2.55e-7 m
+
+ # 1 uM = 6.02e20 / m^3
+ # V = 1.66e-21 m^3
+ # L = 1.18e-7
+
+ DX_factor = 1
+
+ V = 1e-18 # m^3
+ L = V ** (1.0/3.0)
+
+ matrix_size = min(max(3, int((9 * (N_X+N_B)) ** (1.0/3.0))), 60)
+ print 'matrix_size=', matrix_size
+
+ w = World(L, matrix_size)
+ s = EGFRDSimulator(w)
+ #s.set_user_max_shell_size(1e-6)
+ #s = BDSimulator(w)
+
+ box1 = CuboidalRegion([0,0,0],[L,L,L])
+
+ radius = 2.5e-9
+ sigma = radius * 2
+ r0 = sigma
+ D = 1e-12 * D_factor
+ D_tot = D * 2
+
+ tau = sigma**2 / D_tot
+
+ #kf = 1000 * sigma * D_tot
+
+ # 1e9 [1 / (M s)] -> 1e9 / 1000 / N_A [m^3 / s]
+ kf = 0.092e-18
+
+ m = ParticleModel()
+
+ A = m.new_species_type('A', D, radius)
+ B = m.new_species_type('B', D, radius)
+ C = m.new_species_type('C', D, radius)
+
+ DX = D * DX_factor
+
+ X = m.new_species_type('X', DX, radius)
+
+ if N_X != 0:
+ s.throw_in_particles(X, N_X, box1)
+
+ end_time = tau * 1
+ while 1:
+ s.step()
+ next_time = s.get_next_time()
+ if next_time > end_time:
+ s.stop(end_time)
+ break
+
+
+ s.reset()
+
+ r1 = create_binding_reaction_rule(A, B, C, kf)
+ m.network_rules.add_reaction_rule(r1)
+
+ r2 = create_unbinding_reaction_rule(C, A, B, 1e3)
+ m.network_rules.add_reaction_rule(r2)
+
+ s.set_model(m)
+
+ A_pos = [0,0,0]
+ B_pos = [(float(A['radius']) + float(B['radius']))+1e-23,0,0]
+
+ while 1:
+ pp = s.get_particles_within_radius(A_pos, float(A['radius']))
+ if not pp:
+ break
+ for p in pp:
+ s.remove_particle(p)
+ s.throw_in_particles(X, len(pp), box1)
+
+ s.place_particle(A, A_pos)
+
+ while 1:
+ pp = s.get_particles_within_radius(B_pos, float(B['radius']))
+ if not pp:
+ break
+ for p in pp:
+ s.remove_particle(p)
+ s.throw_in_particles(X, len(pp), box1)
+
+ s.place_particle(B, B_pos)
+
+ if N_B > 1:
+ s.throw_in_particles(B, N_B-1, box1)
+
+ r_list = []
+ t_list = []
+ t_last = 0
+
+ s.step()
+
+ next_stop = T_list[0]
+
+ i_T = 0
+
+ while 1:
+ if s.last_reaction:
+ print s.last_reaction
+ if len(s.world.get_particle_ids(C.id)) == 0: #A,B
+ print 'set t_last', s.t
+ t_last = s.t # set t_last
+ else: # C
+ print 'reaction: ', s.t - t_last
+ t_list.append(s.t - t_last)
+
+ next_time = s.get_next_time()
+ if next_time > next_stop:
+ print 'stop', i_T, next_stop
+ s.stop(next_stop)
+ if len(s.world.get_particle_ids(C.id)) != 0: #A,B
+ r_list.append(0)
+ else:
+ r_list.append(s.distance_between_particles(A.id, B.id))
+
+ i_T += 1
+ next_stop = T_list[i_T]
+
+ if next_stop == INF and len(t_list) != 0:
+ print 'break', s.t
+ break
+
+ s.step()
+
+ return r_list, t_list
+
+
+if __name__ == '__main__':
+
+ import os
+
+ outfilename = 'data/rebind_' + '_'.join(sys.argv[1:4]) +\
+ '_' #+ os.environ['SGE_TASK_ID']
+ run(outfilename, float(sys.argv[1]),
+ int(sys.argv[2]), int(sys.argv[3]), int(sys.argv[4]))
diff --git a/ecell4/egfrd/legacy/samples/rebind/run2.py b/ecell4/egfrd/legacy/samples/rebind/run2.py
new file mode 100644
index 0000000..f4c66ea
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/rebind/run2.py
@@ -0,0 +1,151 @@
+#!/usr/bin/env python
+
+'''
+# D_factor kf_factor seq N
+
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py 1 1 0 10
+
+'''
+
+
+from egfrd import *
+from bd import *
+
+def run(outfilename, D_factor, kf_factor, seq, N):
+ print outfilename
+
+ radius = 2.5e-9
+ sigma = radius * 2
+ # D = 1e-12
+# D_tot = D * 2
+
+# tau = sigma**2 / D_tot
+# print 'tau=', tau
+
+ #T_list = [tau * .1, INF]
+ T_list = [INF]
+
+ outfile_t = open(outfilename + '_t.dat', 'w')
+ #outfile_r_list = [open(outfilename + '_r_-1.dat', 'w')]
+
+ for i in range(N):
+ r_list, t_list = singlerun(T_list, D_factor, kf_factor)
+
+ for t in t_list:
+ outfile_t.write('%g\n' % t)
+
+ #for j in range(len(r_list)):
+ # outfile_r_list[j].write('%g\n' % r_list[j])
+
+ print i, r_list, t_list
+ outfile_t.flush()
+ #[outfile_r.flush() for outfile_r in outfile_r_list]
+
+
+ outfile_t.close()
+ #[outfile_r.close() for outfile_r in outfile_r_list]
+
+
+
+def singlerun(T_list, D_factor, kf_factor):
+
+ # 100 nM = 100e-9 * N_A * 100 / m^3 = 6.02e19
+ # V = 1 / 6.02e19 = 1.66e-20 m^3
+ # L = 2.55e-7 m
+
+ # 1 uM = 6.02e20 / m^3
+ # V = 1.66e-21 m^3
+ # L = 1.18e-7
+
+ V = 40e-18 # m^3
+ L = V ** (1.0/3.0)
+
+ w = World(L, 3)
+ s = EGFRDSimulator(w)
+ #s.set_user_max_shell_size(1e-6)
+ #s = BDSimulator(w)
+
+ #matrix_size = min(max(3, int((9 * N_X) ** (1.0/3.0))), 60)
+ #print 'matrix_size=', matrix_size
+ #s.set_matrix_size(matrix_size)
+
+ box1 = CuboidalRegion([0,0,0],[L,L,L])
+
+ radius = 2.5e-9
+ sigma = radius * 2
+ r0 = sigma
+ D = 1e-12 * D_factor
+ D_tot = D * 2
+
+ tau = sigma**2 / D_tot
+
+ #kf = 1000 * sigma * D_tot
+
+ # 1e9 [1 / (M s)] -> 1e9 / 1000 / N_A [m^3 / s]
+ kf = 0.092e-18 * kf_factor
+
+ m = ParticleModel()
+
+ A = m.new_species_type('A', D, radius)
+ B = m.new_species_type('B', D, radius)
+ C = m.new_species_type('C', D, radius)
+
+ r1 = create_binding_reaction_rule(A, B, C, kf)
+ m.network_rules.add_reaction_rule(r1)
+
+ r2 = create_unbinding_reaction_rule(C, A, B, 1e3)
+ m.network_rules.add_reaction_rule(r2)
+
+ s.set_model(m)
+
+ A_pos = [0,0,0]
+ B_pos = [(A.radius + B.radius)+1e-23,0,0]
+
+ s.place_particle(A, A_pos)
+ s.place_particle(B, B_pos)
+
+ r_list = []
+ t_list = []
+ t_last = 0
+
+ s.step()
+
+ next_stop = T_list[0]
+
+ i_T = 0
+ while 1:
+ if s.last_reaction:
+ print s.last_reaction
+ if C.pool.size == 0: #A,B
+ print 'set t_last', s.t
+ t_last = s.t # set t_last
+ else: # C
+ print 'reaction: ', s.t - t_last
+ t_list.append(s.t - t_last)
+
+ next_time = s.get_next_time()
+ if next_time > next_stop:
+ print 'stop', i_T, next_stop
+ s.stop(next_stop)
+ if C.pool.size != 0:
+ r_list.append(0)
+ else:
+ r_list.append(s.distance(A.pool.positions[0],
+ B.pool.positions[0]))
+
+ i_T += 1
+ next_stop = T_list[i_T]
+
+ if next_stop == INF and len(t_list) != 0:
+ print 'break', s.t
+ break
+
+ s.step()
+
+ return r_list, t_list
+
+if __name__ == '__main__':
+
+ outfilename = 'data/rebind_' + '_'.join(sys.argv[1:4])
+ run(outfilename, float(sys.argv[1]),
+ float(sys.argv[2]), int(sys.argv[3]), int(sys.argv[4]))
diff --git a/ecell4/egfrd/legacy/samples/reversible/Makefile b/ecell4/egfrd/legacy/samples/reversible/Makefile
new file mode 100644
index 0000000..9d51051
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/Makefile
@@ -0,0 +1,31 @@
+LOGLEVEL = ERROR
+PYTHONPATH = ../..
+PYTHON = python
+
+OUTFILES=rev.3.out rev.2.out rev.1.out rev.0.out rev.-1.out rev.-2.out #rev.-3.out
+
+all: $(OUTFILES)
+
+clean:
+ rm -f $(OUTFILES)
+
+rev.3.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-2 80000000
+
+rev.2.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-3 40000000
+
+rev.1.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-4 20000000
+
+rev.0.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-5 10000000
+
+rev.-1.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-6 10000000
+
+rev.-2.out:
+ env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-7 10000000
+
+#rev.-3.out:
+# env PYTHONPATH=$(PYTHONPATH) LOGLEVEL=$(LOGLEVEL) $(PYTHON) -O run.py $@ 1.25e-8 1000000
diff --git a/ecell4/egfrd/legacy/samples/reversible/README b/ecell4/egfrd/legacy/samples/reversible/README
new file mode 100644
index 0000000..ec3ad84
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/README
@@ -0,0 +1,53 @@
+
+
+Introduction
+=====================================
+
+This sample script runs a system which initially has two particles
+A and B, and samples the distance between the particles. There is
+a reversible reaction defined in the model.
+
+A + B <-> C
+
+When a reaction event occur, the script outputs zero as the value
+of distance.
+
+
+
+Running
+======================================
+
+The following command runs the simulation until a reaction occurs
+or the simulator reaches time T, output the distance between
+A and B to the file OUTFILE, and repeat this for N times.
+
+PYTHONPATH=../../.. python run.py OUTFILE T N
+
+For example:
+
+PYTHONPATH=../../.. python run.py rev.out 0.0001
+
+
+
+Plotting
+=======================================
+
+The following plots the distribution of the distance r normalized
+by the particle radius sigma, and compares with a theory plot.
+Multiple set of input data can be given.
+
+PYTHONPATH=../../.. python plot.py rev.out p_rev.0.tsv 0.0001 [...]
+
+Here, p_rev.0.tsv is the file that contains data generated by
+the Mathematica script that can be found at doc/math/p_rev.nb.
+The following samples files are provided:
+
+p_rev.-2.tsv -- corresponds to T = tau * 1e-2 = 1e-6
+p_rev.-1.tsv -- corresponds to T = tau * 1e-1 = 1e-5
+p_rev.0.tsv -- corresponds to T = tau * 1e-0 = 1e-4
+p_rev.1.tsv -- corresponds to T = tau * 1e-1 = 1e-3
+p_rev.2.tsv -- corresponds to T = tau * 1e-2 = 1e-2
+p_rev.3.tsv -- corresponds to T = tau * 1e-3 = 1e-1
+
+where tau = sigma^2 / D is the timescale of the system.
+
diff --git a/ecell4/egfrd/legacy/samples/reversible/data/.empty-dir b/ecell4/egfrd/legacy/samples/reversible/data/.empty-dir
new file mode 100644
index 0000000..e69de29
diff --git a/ecell4/egfrd/legacy/samples/reversible/make_p_rev_files.py b/ecell4/egfrd/legacy/samples/reversible/make_p_rev_files.py
new file mode 100644
index 0000000..48eb3c4
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/make_p_rev_files.py
@@ -0,0 +1,8 @@
+#!/bin/sh
+
+
+export OUTFILE="p_rev.0.tsv"
+export TAUFACTOR="1"
+
+math < p_rev.math
+
diff --git a/ecell4/egfrd/legacy/samples/reversible/make_p_rev_files.sh b/ecell4/egfrd/legacy/samples/reversible/make_p_rev_files.sh
new file mode 100755
index 0000000..08555b5
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/make_p_rev_files.sh
@@ -0,0 +1,5 @@
+#!/bin/sh
+
+
+math < p_rev.math
+
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.-1.tsv b/ecell4/egfrd/legacy/samples/reversible/p_rev.-1.tsv
new file mode 100644
index 0000000..c11fc42
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.-1.tsv
@@ -0,0 +1,1000 @@
+5.e-9 2.0269514479623325e7
+5.013555441711726e-9 2.0778037630046446e7
+5.027110883423452e-9 2.1287071531396687e7
+5.040666325135178e-9 2.179655450786139e7
+5.054221766846904e-9 2.2306424727425892e7
+5.06777720855863e-9 2.2816620214091673e7
+5.081332650270356e-9 2.332707886014564e7
+5.0948880919820814e-9 2.3837738438464988e7
+5.108443533693808e-9 2.4348536614847716e7
+5.121998975405534e-9 2.485941096039317e7
+5.135554417117259e-9 2.5370298963884804e7
+5.149109858828986e-9 2.5881138044218108e7
+5.162665300540712e-9 2.63918655628387e7
+5.176220742252437e-9 2.6902418836197253e7
+5.189776183964164e-9 2.7412735148222737e7
+5.20333162567589e-9 2.792275176280392e7
+5.216887067387615e-9 2.8432405936273888e7
+5.2304425090993416e-9 2.8941634929908197e7
+5.243997950811067e-9 2.9450376022409633e7
+5.257553392522793e-9 2.9958566522402503e7
+5.2711088342345195e-9 3.046614378090833e7
+5.284664275946245e-9 3.0973045203825403e7
+5.298219717657971e-9 3.147920826437973e7
+5.3117751593696975e-9 3.198457051556719e7
+5.325330601081423e-9 3.2489069602581006e7
+5.338886042793149e-9 3.299264327519822e7
+5.3524414845048746e-9 3.3495229400159393e7
+5.365996926216601e-9 3.3996765973504275e7
+5.379552367928327e-9 3.449719113287512e7
+5.3931078096400525e-9 3.4996443169792e7
+5.406663251351779e-9 3.549446054187275e7
+5.420218693063505e-9 3.599118188502608e7
+5.4337741347752305e-9 3.648654602558571e7
+5.447329576486957e-9 3.698049199239256e7
+5.460885018198683e-9 3.7472959028837726e7
+5.4744404599104084e-9 3.79638866048324e7
+5.487995901622135e-9 3.845321442872672e7
+5.50155134333386e-9 3.894088245916713e7
+5.515106785045586e-9 3.942683091687435e7
+5.528662226757313e-9 3.9911000296372294e7
+5.542217668469039e-9 4.03933313776229e7
+5.555773110180764e-9 4.087376523760212e7
+5.569328551892491e-9 4.135224326179056e7
+5.582883993604216e-9 4.182870715557366e7
+5.596439435315942e-9 4.2303098955574565e7
+5.609994877027668e-9 4.2775361040884726e7
+5.623550318739394e-9 4.324543614421024e7
+5.63710576045112e-9 4.371326736292333e7
+5.650661202162846e-9 4.417879817001176e7
+5.664216643874572e-9 4.464197242494087e7
+5.677772085586298e-9 4.510273438439882e7
+5.691327527298024e-9 4.556102871295179e7
+5.70488296900975e-9 4.6016800493571356e7
+5.718438410721476e-9 4.646999523807515e7
+5.7319938524332016e-9 4.6920558897436954e7
+5.745549294144928e-9 4.7368437871981e7
+5.759104735856654e-9 4.781357902147233e7
+5.7726601775683795e-9 4.825592967506901e7
+5.786215619280106e-9 4.869543764116077e7
+5.799771060991831e-9 4.913205121708086e7
+5.8133265027035575e-9 4.956571919867986e7
+5.826881944415284e-9 4.999639088978691e7
+5.840437386127009e-9 5.042401611151912e7
+5.8539928278387354e-9 5.0848545211463265e7
+5.867548269550462e-9 5.1269929072726466e7
+5.881103711262187e-9 5.168811912282936e7
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\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.-2.tsv b/ecell4/egfrd/legacy/samples/reversible/p_rev.-2.tsv
new file mode 100644
index 0000000..8fe1f50
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.-2.tsv
@@ -0,0 +1,1000 @@
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\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.0.tsv b/ecell4/egfrd/legacy/samples/reversible/p_rev.0.tsv
new file mode 100644
index 0000000..e3140f7
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.0.tsv
@@ -0,0 +1,1000 @@
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\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.1.tsv b/ecell4/egfrd/legacy/samples/reversible/p_rev.1.tsv
new file mode 100644
index 0000000..9873b1c
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.1.tsv
@@ -0,0 +1,1000 @@
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\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.2.tsv b/ecell4/egfrd/legacy/samples/reversible/p_rev.2.tsv
new file mode 100644
index 0000000..f5edc5c
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.2.tsv
@@ -0,0 +1,1000 @@
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\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.3.tsv b/ecell4/egfrd/legacy/samples/reversible/p_rev.3.tsv
new file mode 100644
index 0000000..bb33147
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.3.tsv
@@ -0,0 +1,1000 @@
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+1.3578330828302506e-6 0.6274460473576229
+1.3591886270014232e-6 0.6054633338879993
\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.math b/ecell4/egfrd/legacy/samples/reversible/p_rev.math
new file mode 100644
index 0000000..1b67e25
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.math
@@ -0,0 +1,48 @@
+NA = 6.0221367 10^23;
+Dtot = 2 10^-12;
+kd = 0.1 / tau;
+sigma = 5 10^-9;
+kf = 100 * sigma * Dtot;
+kD = 4*Pi*sigma*Dtot;
+h = (1 + kf/kD)*Sqrt[Dtot]/sigma;
+a = kd*Sqrt[Dtot]/sigma;
+r0 = sigma;
+tau = sigma^2 / Dtot;
+maxr = 3.5 Sqrt[ 6 Dtot t] + sigma;
+
+sol =
+ N[Solve[{x + y + z == h, x*y + y*z + x*z == kd, x*y*z == a}, {x, y,
+ z}]];
+alpha = sol[[1, 1, 2]];
+beta = sol[[1, 2, 2]];
+gamma = sol[[1, 3, 2]];
+
+W[x_, y_] := Exp[2*x*y + y^2]*Erfc[x + y];
+frac[x_, y_, z_] := (x*(z + x)*(x + y))/((z - x)*(x - y));
+coeff[r_] := 1/(4*Pi*r*r0*Sqrt[Dtot]);
+term1[r_] :=
+ 1/Sqrt[4*Pi*t]*(Exp[-(r - r0)^2/(4*Dtot*t)] +
+ Exp[-(r + r0 - 2*sigma)^2/(4*Dtot*t)]);
+term2[r_] :=
+ frac[alpha, beta, gamma]*
+ W[(r + r0 - 2*sigma)/(Sqrt[4*Dtot*t]), alpha*Sqrt[t]];
+term3[r_] :=
+ frac[beta, gamma, alpha]*
+ W[(r + r0 - 2*sigma)/(Sqrt[4*Dtot*t]), beta*Sqrt[t]];
+term4[r_] :=
+ frac[gamma, alpha, beta]*
+ W[(r + r0 - 2*sigma)/(Sqrt[4*Dtot*t]), gamma*Sqrt[t]];
+
+f[r_] :=
+ 4*Pi*r^2*Re[coeff[r]*(term1[r] + term2[r] + term3[r] + term4[r])];
+
+out = Table[{r, f[r]}, {r, sigma, maxr, (maxr - sigma) / 1000}]
+
+Export["p_rev.-3.tsv", out /. t -> tau 10^-3 // N]
+Export["p_rev.-2.tsv", out /. t -> tau 10^-2 // N]
+Export["p_rev.-1.tsv", out /. t -> tau 10^-1 // N]
+Export["p_rev.0.tsv", out /. t -> tau 10^0 // N]
+Export["p_rev.1.tsv", out /. t -> tau 10^1 // N]
+Export["p_rev.2.tsv", out /. t -> tau 10^2 // N]
+Export["p_rev.3.tsv", out /. t -> tau 10^3 // N]
+
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.py b/ecell4/egfrd/legacy/samples/reversible/p_rev.py
new file mode 100644
index 0000000..454a8c4
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.py
@@ -0,0 +1,44 @@
+#!/usr/bin/env python
+
+import math
+import numpy
+
+import _gfrd
+
+
+
+def p_rev(r, t, r0, kf, D, sigma):
+
+ jacobian = 4.0 * numpy.pi * r * r
+
+
+
+
+
+
+
+
+
+
+'''
+x + y + z - h == 0
+x * y + y * z + x * z - kd == 0
+x * y * z - a == 0
+'''
+
+class Func:
+
+ def __init__(self, h, kd, a):
+ self.h = h
+ self.kd = kd
+ self.a = a
+
+ def __call__(self, x):
+ h = self.h
+ kd = self.kd
+ a = self.a
+
+ result = numpy.array([x[0] + x[1] + x[2] - h,
+ x[0] * x[1] + x[1] * x[2] + x[0] * x[2] - kd,
+ x[0] * x[1] * x[2] - a])
+ return result
diff --git a/ecell4/egfrd/legacy/samples/reversible/p_rev.tsv b/ecell4/egfrd/legacy/samples/reversible/p_rev.tsv
new file mode 100644
index 0000000..a356232
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/p_rev.tsv
@@ -0,0 +1,101 @@
+1.e-7 81664.26441006205
+1.24e-7 124462.8669826985
+1.48e-7 175026.05469060154
+1.72e-7 232527.78785916264
+1.96e-7 296036.5631623227
+2.2e-7 364534.2289759628
+2.44e-7 436936.2481779634
+2.68e-7 512112.9092828991
+2.92e-7 588910.9740114853
+3.16e-7 666175.2512953413
+3.4e-7 742769.603857046
+3.64e-7 817596.9229768722
+3.88e-7 889617.6485445942
+4.12e-7 957866.463328596
+4.36e-7 1.0214668506253557e6
+4.6e-7 1.07964327093221e6
+4.84e-7 1.1317307837430683e6
+5.08e-7 1.177182012700443e6
+5.32e-7 1.2155714238941495e6
+5.56e-7 1.2465969559486695e6
+5.8e-7 1.2700791047544663e6
+6.04e-7 1.2859576235945728e6
+6.28e-7 1.2942860496074546e6
+6.52e-7 1.2952243089634373e6
+6.76e-7 1.2890296851007883e6
+7.e-7 1.2760464565175585e6
+7.24e-7 1.2566945229269825e6
+7.48e-7 1.2314573413637318e6
+7.72e-7 1.2008694876645182e6
+7.96e-7 1.165504144476028e6
+8.2e-7 1.1259607955999463e6
+8.44e-7 1.0828533792565204e6
+8.68e-7 1.0367991210052299e6
+8.92e-7 988408.2319361388
+9.16e-7 938274.6206446167
+9.4e-7 886967.7296986296
+9.64e-7 835025.5699712578
+9.88e-7 782948.9903977952
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+1.036e-6 680184.4274394098
+1.06e-6 630277.9316415342
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+1.108e-6 535012.2007129876
+1.132e-6 490147.7686459617
+1.156e-6 447381.67761379416
+1.18e-6 406848.68537831475
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+1.228e-6 332821.36970765336
+1.252e-6 299406.80998573196
+1.276e-6 268392.05275716266
+1.3e-6 239743.4255144006
+1.324e-6 213404.58789555862
+1.348e-6 189300.2102604619
+1.372e-6 167339.5064245126
+1.396e-6 147419.56785637353
+1.42e-6 129428.45845119492
+1.444e-6 113248.04021104555
+1.468e-6 98756.51056364021
+1.492e-6 85830.64145045851
+1.516e-6 74347.71859680182
+1.54e-6 64187.18646953547
+1.564e-6 55232.010312434155
+1.588e-6 47369.771342604705
+1.612e-6 40493.514747049005
+1.636e-6 34502.372615297485
+1.66e-6 29301.9854810445
+1.684e-6 24804.746835447215
+1.708e-6 20929.894936884575
+1.732e-6 17603.475598861132
+1.756e-6 14758.198509236681
+1.78e-6 12333.208134520715
+1.804e-6 10273.788498280419
+1.828e-6 8531.019188172768
+1.852e-6 7061.39792517701
+1.876e-6 5826.442992496548
+1.9e-6 4792.286828894938
+1.924e-6 3929.270188537376
+1.948e-6 3211.544491860245
+1.972e-6 2616.6883643936944
+1.996e-6 2125.3428983805015
+2.02e-6 1720.8688831058164
+2.044e-6 1389.0281350550902
+2.068e-6 1117.6901139728748
+2.092e-6 896.5642270624867
+2.116e-6 716.9575893606276
+2.14e-6 571.5575101097127
+2.164e-6 454.23759790265206
+2.188e-6 359.88610620139684
+2.212e-6 284.25496035084416
+2.236e-6 223.82780283165462
+2.26e-6 175.70535154076077
+2.284e-6 137.50637383596273
+2.308e-6 107.2826257102199
+2.332e-6 83.44618091778996
+2.356e-6 64.70767067914709
+2.38e-6 50.02406359566567
+2.404e-6 38.55473171410223
+2.428e-6 29.624667549881643
+2.452e-6 22.693834595381553
+2.476e-6 17.331747598760643
+2.5e-6 13.196486674991993
\ No newline at end of file
diff --git a/ecell4/egfrd/legacy/samples/reversible/plot.py b/ecell4/egfrd/legacy/samples/reversible/plot.py
new file mode 100644
index 0000000..c96bbd8
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/plot.py
@@ -0,0 +1,108 @@
+#!/usr/bin/env/python
+
+# PYTHONPATH=../.. python plot.py rev.-2.out p_rev.-2.tsv 0.000000125 rev.-1.out p_rev.-1.tsv 0.00000125 rev.0.out p_rev.0.tsv 0.0000125 rev.1.out p_rev.1.tsv 0.000125 rev.2.out p_rev.2.tsv 0.00125 rev.3.out p_rev.3.tsv 0.0125
+
+# rev.-3.out p_rev.-3.tsv 0.0000000125
+
+import sys
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+#import _gfrd
+
+infilename = sys.argv[1]
+
+
+N_A = 6.0221367e23
+
+sigma = 5e-9
+
+#r0 = sigma
+D_tot = 2e-12
+#kf = 10 * sigma * D
+
+tau = sigma*sigma / D_tot
+rmin = sigma
+
+
+def load_data(filename):
+ infile = open(filename)
+ data = array([float(x) for x in infile.read().split()], numpy.float)
+ infile.close()
+
+ return data
+
+def plot_sol(filename, t):
+
+ rmax = 3.1 * math.sqrt(6 * D_tot * t) + rmin
+
+ data = scipy.io.read_array(filename)
+ rarray, parray = numpy.transpose(data)
+ mask = numpy.less_equal(rarray, rmax)
+ rarray = numpy.compress(mask, rarray)
+ parray = numpy.compress(mask, parray)
+
+ return loglog(rarray / sigma, parray * sigma, 'k-')[0]
+
+
+
+def plot_hist(data, T, i):
+
+ bins = 30
+
+ nonreactions = numpy.compress(data >= sigma, data)
+ print 'max', max(nonreactions)
+ hist, r = numpy.histogram(numpy.log(nonreactions),
+ bins=bins)
+ r = r[:-1] # new numpy.histogram returns len(r)=len(hist)+1
+ histsum = hist.sum()
+ S_sim = float(len(nonreactions)) / len(data)
+ print 'S_sim', S_sim
+ hist = hist.astype(numpy.float)
+
+ r = numpy.concatenate([r, [r[-1] - r[-2]]])
+ r = numpy.exp(r)
+
+ xticks = r[1:]-r[:-1]
+ hist /= len(data) * xticks
+
+ r = r[:-1] + (xticks * .5)
+ #print 'x', x
+ #pStyles = ['o', '^', 'v', '<', '>', 's', '+']
+ colors = ['b', 'g', 'r', 'c', 'm', 'y', 'k']
+
+ loglog(r / sigma, hist * sigma, colors[i] + 'o',
+ label=r'$T = \tau^{%d}$' % round(math.log10(T/tau)))
+
+
+
+if __name__ == '__main__':
+
+ axes([.14,.15,.84,.82])
+
+ for i in range(len(sys.argv[1:])/3):
+ simfilename = sys.argv[i*3+1]
+ solfilename = sys.argv[i*3+2]
+ T = float(sys.argv[i*3+3])
+ print simfilename,solfilename,T
+ data = load_data(simfilename)
+ plot_hist(data, T, i)
+ solline = plot_sol(solfilename, T)
+
+
+ xlabel(r'$r / \sigma$', size=28)
+ ylabel(r'$p_{rev}$', size=28)
+
+ xlim(0.9, 2.2e2)
+ ylim(2e-6, 2e1)
+ xticks([1, 10, 100], ['1', '10', '100'], size=22)
+ yticks(size=18)
+ solline.set_label(r'theory')
+ #legend(handlelen=0.02, pad=0.02,handletextsep=0.01, labelsep=0.001)
+ #grid()
+ savefig('rev.eps')
+ show()
+
+
diff --git a/ecell4/egfrd/legacy/samples/reversible/run.py b/ecell4/egfrd/legacy/samples/reversible/run.py
new file mode 100644
index 0000000..9bfd67a
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/reversible/run.py
@@ -0,0 +1,90 @@
+#!/usr/bin/env python
+
+'''
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.3.out 1.25e-2 5000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.2.out 1.25e-3 4000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.1.out 1.25e-4 2000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.0.out 1.25e-5 2000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.-1.out 1.25e-6 2000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.-2.out 1.25e-7 2000000 &
+LOGLEVEL=ERROR PYTHONPATH=../.. python -O run.py rev.-3.out 1.25e-8 1000000 &
+'''
+
+import sys
+from egfrd import *
+from bd import *
+import model
+import gfrdbase
+import _gfrd
+
+def run(outfilename, T, N):
+ print outfilename
+
+ outfile = open(outfilename, 'w')
+
+ for i in xrange(N):
+ d, t = singlerun(T)
+ outfile.write('%.18g\n' % d)
+ outfile.flush()
+ #print d, t
+ assert d == 0 or t == T
+
+ outfile.close()
+
+
+
+def singlerun(T):
+
+ sigma = 5e-9
+ r0 = sigma
+ D = 1e-12
+ D_tot = D * 2
+
+ tau = sigma * sigma / D_tot
+
+ kf = 100 * sigma * D_tot
+ koff = 0.1 / tau
+
+ m = model.ParticleModel(1e-3)
+
+ A = model.Species('A', D, sigma/2)
+ B = model.Species('B', D, sigma/2)
+ C = model.Species('C', D, sigma/2)
+
+ m.add_species_type(A)
+ m.add_species_type(B)
+ m.add_species_type(C)
+
+ r1 = model.create_binding_reaction_rule(A, B, C, kf)
+ m.network_rules.add_reaction_rule(r1)
+
+ r2 = model.create_unbinding_reaction_rule(C, A, B, koff)
+ m.network_rules.add_reaction_rule(r2)
+
+ w = gfrdbase.create_world(m, 3)
+ nrw = _gfrd.NetworkRulesWrapper(m.network_rules)
+ s = _gfrd._EGFRDSimulator(w, nrw, myrandom.rng)
+
+ place_particle(w, A, [0,0,0])
+ place_particle(w, B,
+ [(float(A['radius']) + float(B['radius']))+1e-23,
+ 0,0])
+
+ end_time = T
+
+ while s.step(end_time):
+ pass
+
+ if len(s.world.get_particle_ids(C.id)) != 0:
+ return 0, s.t
+
+ pid1 = list(s.world.get_particle_ids(A.id))[0]
+ pid2 = list(s.world.get_particle_ids(B.id))[0]
+ p1 = s.world.get_particle(pid1)[1]
+ p2 = s.world.get_particle(pid2)[1]
+ distance = w.distance(p1.position, p2.position)
+
+ return distance, s.t
+
+if __name__ == '__main__':
+ run(sys.argv[1], float(sys.argv[2]), int(sys.argv[3]))
diff --git a/ecell4/egfrd/legacy/samples/simple/simple.py b/ecell4/egfrd/legacy/samples/simple/simple.py
new file mode 100644
index 0000000..78e74cd
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/simple/simple.py
@@ -0,0 +1,30 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+
+size = 1e-6
+w = World(size, 3)
+s = EGFRDSimulator(w)
+
+
+box1 = CuboidalRegion([0,0,0],[size,size,size])
+# not supported yet
+#s.add_surface(box1)
+
+#P = Species('P', 1e-12, 5e-8)
+P = Species('P', 1e-12, 3e-9) #hemo
+s.add_species(P)
+
+s.set_all_repulsive()
+
+s.throw_in_particles(P, 60, box1)
+
+l = Logger('simple')
+interrupter = FixedIntervalInterrupter(s, 3.33e-4, l)
+
+l.start(s)
+while s.t < .1:
+ interrupter.step()
diff --git a/ecell4/egfrd/legacy/samples/single/plot.py b/ecell4/egfrd/legacy/samples/single/plot.py
new file mode 100644
index 0000000..abd8468
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/single/plot.py
@@ -0,0 +1,71 @@
+#!/usr/bin/env/python
+
+'''
+
+'''
+
+import sys
+
+import numpy
+import scipy.io
+from matplotlib.pylab import *
+
+
+import gfrdbase
+
+N_A = gfrdbase.N_A
+
+D = 1e-12
+
+
+def plot_sol(t, rmax):
+ rmin = 0
+
+ N = 100
+ rtick = (rmax - rmin) / N
+ rarray = numpy.mgrid[rmin:rmax:rtick]
+
+ parray = array([gfrdbase.p_free(r, t, D) for r in rarray])
+
+ print rarray, parray
+
+ plot(rarray, parray, 'b-')
+
+
+
+def plot_file(infilename, t, maxr):
+
+ bins = 20
+
+ infile = open(infilename)
+ data = array([float(x) for x in infile.read().split()], numpy.float)
+ infile.close()
+
+ hist, lower_edges = numpy.histogram(data, bins=bins,
+ range=[0, maxr])
+ print 'hist', hist
+
+ hist = hist.astype(numpy.float)
+
+ xtick = lower_edges[2]-lower_edges[1]
+ hist /= len(data) * xtick
+ x = lower_edges + (xtick * .5)
+
+ plot(x[: -1], hist, '.', label=infilename)
+
+
+if __name__ == '__main__':
+
+
+ for i in range(len(sys.argv[1:])/2):
+ filename = sys.argv[i*2+1]
+ t = float(sys.argv[i*2+2])
+
+ rmax = 3 * math.sqrt(6 * D * t)
+ plot_sol(t, rmax)
+ plot_file(filename, t, rmax)
+
+ legend()
+ show()
+
+
diff --git a/ecell4/egfrd/legacy/samples/single/run.py b/ecell4/egfrd/legacy/samples/single/run.py
new file mode 100644
index 0000000..b8d4e52
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/single/run.py
@@ -0,0 +1,74 @@
+#!/usr/bin/env python
+
+'''
+ PYTHONPATH=../.. python -O run.py single.0.out 5e-4 3e-8 100000
+'''
+
+
+
+from egfrd import *
+import sys
+import _gfrd
+import model
+import gfrdbase
+
+import myrandom
+
+
+def run(outfilename, T, S, N):
+ print outfilename
+
+ outfile = open(outfilename, 'w')
+
+ for i in range(N):
+ d, t = singlerun(T, S)
+ outfile.write('%g\n' % d)
+
+ #print i
+ assert t == T
+
+ outfile.close()
+
+
+
+def singlerun(T, S):
+
+ m = model.ParticleModel(1e-3)
+
+ A = model.Species('A', 1e-12, 5e-9)
+ m.add_species_type(A)
+
+ w = gfrdbase.create_world(m, 3)
+ nrw = gfrdbase.create_network_rules_wrapper(m)
+ # s = EGFRDSimulator(w, myrandom.rng, nrw)
+ # s.set_user_max_shell_size(S)
+ s = _gfrd._EGFRDSimulator(w, nrw, myrandom.rng, 1, 1e-5, S)
+
+ particleA = gfrdbase.place_particle(w, A, [0, 0, 0])
+
+ end_time = T
+ s.step()
+
+ while 1:
+ next_time = s.t + s.dt
+ if next_time > end_time:
+ # s.stop(end_time)
+ s.step(end_time)
+ break
+ s.step()
+
+ pos = w.get_particle(iter(w.get_particle_ids(A.id)).next())[1].position
+ distance = w.distance([0,0,0], pos)
+ return distance, s.t
+
+def first(x):
+ x = iter(x)
+ try:
+ return x.next()
+ except StopIteration, e:
+ return None
+
+if __name__ == '__main__':
+ run(sys.argv[1], float(sys.argv[2]), float(sys.argv[3]),
+ int(sys.argv[4]))
+
diff --git a/ecell4/egfrd/legacy/samples/tf/tf.py b/ecell4/egfrd/legacy/samples/tf/tf.py
new file mode 100644
index 0000000..9b12958
--- /dev/null
+++ b/ecell4/egfrd/legacy/samples/tf/tf.py
@@ -0,0 +1,83 @@
+#!/usr/bin/env python
+
+from egfrd import *
+
+from logger import *
+import sys
+import dumper
+
+w = World(1e-6, 3)
+s = EGFRDSimulator(w)
+
+box1 = CuboidalRegion([0,0,0],[1e-6,1e-6,1e-6])
+
+m = ParticleModel()
+O = m.new_species_type('O', 0, 1e-8)
+R = m.new_species_type('R', 1e-12, 1e-8)
+P = m.new_species_type('R', 1e-12, 1e-8)
+OR = m.new_species_type('OR', 0, 1e-8)
+ORp = m.new_species_type('ORp', 0, 1e-8)
+ORpa = m.new_species_type('ORpa', 0, 1e-8)
+T = m.new_species_type('T', 1e-12, 1e-8)
+M = m.new_species_type('M', 1e-12, 1e-8)
+Mribo = m.new_species_type('Mribo', 1e-12, 1e-8)
+#EMPTY = m.new_species_type('EMPTY', 2e-12, 5e-8)
+
+# 1 2 O + R <-> OR
+# 3 4 O <-> ORp
+# 5 ORp -> ORpa
+# 6 ORpa -> T + O
+# 7 M -> EMPTY
+# 8 M -> M + Mribo
+# 9 Mribo -> P
+# 10 P -> EMPTY
+
+
+k_fR = 6e9 * 1000 / N_A
+k_bR = 0.1 # 1 - 0.01
+k_f_rp = 38
+k_b_rp = 0.5
+k_OC = 1 # 0.3 - 3
+t_clear = 1 # should not be poisson
+t_elon = 50 # 50-100
+k_dm = 0.019
+k_ribo = 5 * k_dm
+k_dp = 2.4e-4
+t_trans = 30
+
+
+r1 = create_binding_reaction_rule(O, R, OR, k_fR)
+m.network_rules.add_reaction_rule(r1)
+r2 = create_unbinding_reaction_rule(OR, O, R, k_bR)
+m.network_rules.add_reaction_rule(r2)
+r3 = create_unimolecular_reaction_rule(O, ORp, k_f_rp)
+m.network_rules.add_reaction_rule(r3)
+r4 = create_unimolecular_reaction_rule(ORp, O, k_b_rp)
+m.network_rules.add_reaction_rule(r4)
+r5 = create_unimolecular_reaction_rule(ORp, ORpa, k_OC)
+m.network_rules.add_reaction_rule(r5)
+r6 = create_unbinding_reaction_rule(ORpa, T, O, 1/t_clear)
+m.network_rules.add_reaction_rule(r6)
+r7 = create_decay_reaction_rule(M, k_dm)
+m.network_rules.add_reaction_rule(r7)
+r8 = create_unbinding_reaction_rule(M, M, Mribo, k_ribo)
+m.network_rules.add_reaction_rule(r8)
+r9 = create_unimolecular_reaction_rule(Mribo, P, 1/t_trans)
+m.network_rules.add_reaction_rule(r9)
+r10 = create_decay_reaction_rule(P, k_dp)
+m.network_rules.add_reaction_rule(r10)
+
+s.set_model(m)
+
+s.place_particle(O, [0,0,0])
+
+#s.throw_in_particles(R, 50, box1)
+
+
+l = Logger('pushpull')
+interrupter = FixedIntervalInterrupter(s, 1e-3, l)
+
+l.start(s)
+while s.t < 1000:
+ interrupter.step()
+ dumper.dump_particles(s)
diff --git a/ecell4/egfrd/legacy/test/AllTests.cpp b/ecell4/egfrd/legacy/test/AllTests.cpp
new file mode 100644
index 0000000..21d8c97
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/AllTests.cpp
@@ -0,0 +1,3 @@
+
+
+// empty file
diff --git a/ecell4/egfrd/legacy/test/BDPropagator_test.cpp b/ecell4/egfrd/legacy/test/BDPropagator_test.cpp
new file mode 100644
index 0000000..8c675ad
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/BDPropagator_test.cpp
@@ -0,0 +1,162 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "BDPropagator"
+
+#include <boost/test/included/unit_test.hpp>
+
+#include "utils/range.hpp"
+#include "utils/pair.hpp"
+#include "MatrixSpace.hpp"
+#include "utils.hpp"
+#include "Sphere.hpp"
+#include "Cylinder.hpp"
+#include "Box.hpp"
+#include "Surface.hpp"
+#include "Region.hpp"
+#include "Plane.hpp"
+#include "BDPropagator.hpp"
+#include "NetworkRules.hpp"
+#include "Transaction.hpp"
+#include "World.hpp"
+#include "GSLRandomNumberGenerator.hpp"
+#include "BasicNetworkRulesImpl.hpp"
+#include "NetworkRulesWrapper.hpp"
+#include "ReactionRuleInfo.hpp"
+#include "ParticleSimulator.hpp"
+#include "ReactionRecorder.hpp"
+#include "VolumeClearer.hpp"
+
+struct Traits: ParticleSimulatorTraitsBase<World<CyclicWorldTraits<Real, Real> > >
+{};
+
+typedef ParticleSimulator<Traits> _ParticleSimulator;
+
+template<typename Tworld_, typename Trng_, typename Tpid_list_>
+void inject_particles(Tworld_& world, Trng_& rng, Tpid_list_& pid_list, typename Tworld_::species_id_type const& sid, int n)
+{
+ typedef typename Tworld_::particle_id_pair_and_distance_list particle_id_pair_list;
+ typedef typename Tworld_::particle_id_pair particle_id_pair;
+ typedef typename Tworld_::length_type length_type;
+ typedef typename Tworld_::particle_shape_type particle_shape_type;
+ typedef typename Tworld_::position_type position_type;
+ typedef typename Tworld_::species_type species_type;
+
+ species_type const& s(world.get_species(sid));
+
+ for (int i = 0; i < n; ++i)
+ {
+ particle_shape_type p(position_type(), s.radius());
+
+ for (;;)
+ {
+ p.position() = position_type(
+ rng.uniform(0, world.world_size()),
+ rng.uniform(0, world.world_size()),
+ rng.uniform(0, world.world_size()));
+ if (boost::scoped_ptr<particle_id_pair_list>(
+ world.check_overlap(p)) == 0)
+ {
+ break;
+ }
+ std::cerr << i << "th particle rejected" << std::endl;
+ }
+
+ particle_id_pair i(world.new_particle(sid, p.position()));
+ pid_list.push_back(i.first);
+ }
+}
+
+template<typename reaction_record_type>
+struct reaction_recorder: ReactionRecorder<reaction_record_type>
+{
+ reaction_recorder() {}
+ virtual ~reaction_recorder() {}
+ virtual void operator()(reaction_record_type const& rec) {}
+};
+
+template<typename particle_shape_type, typename particle_id_type>
+struct volume_clearer: VolumeClearer<particle_shape_type, particle_id_type>
+{
+ volume_clearer() {}
+ virtual ~volume_clearer() {}
+
+ virtual bool operator()(particle_shape_type const& shape, particle_id_type const& ignore)
+ {
+ return true;
+ }
+
+ virtual bool operator()(particle_shape_type const& shape, particle_id_type const& ignore0, particle_id_type const& ignore1)
+ {
+ return true;
+ }
+};
+
+BOOST_AUTO_TEST_CASE(instantiation)
+{
+ Traits::world_type::traits_type::rng_type rng;
+ BasicNetworkRulesImpl nr;
+ Traits::network_rules_type nrw(nr);
+ Traits::world_type w;
+ boost::scoped_ptr<Traits::world_type::transaction_type> tx(
+ w.create_transaction());
+ reaction_recorder<Traits::reaction_record_type> rr;
+ volume_clearer<Traits::world_type::particle_shape_type, Traits::world_type::particle_id_type> vc;
+ BDPropagator<Traits> bdp(
+ *tx, nrw, rng, 0.01, 100, &rr, &vc,
+ make_select_first_range(w.get_particles_range()));
+}
+
+BOOST_AUTO_TEST_CASE(basic)
+{
+ typedef Traits::world_type::species_id_type species_id;
+ typedef Traits::world_type::particle_id_type particle_id;
+ typedef Traits::world_type::species_type species;
+ typedef Traits::world_type::particle_id_pair_generator particle_id_pair_generator;
+ typedef Traits::network_rules_type::reaction_rule_type reaction_rule_type;
+ typedef Traits::world_type::position_type position_type;
+ SerialIDGenerator<species_id> sidgen;
+ Traits::world_type::traits_type::rng_type rng;
+ BasicNetworkRulesImpl nr;
+ Traits::network_rules_type nrw(nr);
+ Traits::world_type w(1e-5, 10);
+
+ species S0(sidgen(), 2e-11, 5e-8, "default");
+ species S1(sidgen(), 0, 1e-8, "default");
+ species S2(sidgen(), 2e-11, 5e-8, "default");
+ w.add_species(S0);
+ w.add_species(S1);
+ w.add_species(S2);
+
+ boost::shared_ptr<Traits::world_type::structure_type> default_surface(
+ new _ParticleSimulator::cuboidal_region_type("default",
+ _ParticleSimulator::box_type(position_type(1e-5 / 2, 1e-5 / 2, 1e-5 / 2),
+ array_gen(1e-5, 1e-5, 1e-5))));
+ w.add_structure(default_surface);
+
+ nr.add_reaction_rule(new_reaction_rule(S0.id(), S1.id(), array_gen(S2.id()), 1e-9));
+
+ std::vector<particle_id> S0_particles, S1_particles;
+ inject_particles(w, rng, S0_particles, S0.id(), 500);
+ inject_particles(w, rng, S1_particles, S1.id(), 500);
+ int num_of_moving_particles = 500;
+ int num_of_immobile_particles = 500;
+
+ reaction_recorder<Traits::reaction_record_type> rr;
+ volume_clearer<Traits::world_type::particle_shape_type, Traits::world_type::particle_id_type> vc;
+
+ for (int i = 1000; --i >= 0; ) {
+ boost::scoped_ptr<Traits::world_type::transaction_type> tx(w.create_transaction());
+ BDPropagator<Traits> prpg(*tx, nrw, rng, 5e-11, 100, &rr, &vc, make_select_first_range(w.get_particles_range()));
+ while (prpg());
+ boost::scoped_ptr<particle_id_pair_generator> added_particles(tx->get_added_particles());
+ boost::scoped_ptr<particle_id_pair_generator> removed_particles(tx->get_removed_particles());
+ boost::scoped_ptr<particle_id_pair_generator> modified_particles(tx->get_modified_particles());
+ BOOST_CHECK(count(*removed_particles) == 0 || count(*removed_particles) == 2);
+ BOOST_CHECK_EQUAL(num_of_moving_particles, count(*removed_particles) / 2 + count(*modified_particles) + prpg.get_rejected_move_count());
+ num_of_immobile_particles -= count(*removed_particles) / 2;
+ BOOST_CHECK_EQUAL(w.num_particles(), num_of_moving_particles + num_of_immobile_particles);
+ }
+}
+
diff --git a/ecell4/egfrd/legacy/test/BDSimulator_test.cpp b/ecell4/egfrd/legacy/test/BDSimulator_test.cpp
new file mode 100644
index 0000000..2e76a30
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/BDSimulator_test.cpp
@@ -0,0 +1,95 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "BDSimulator"
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <boost/test/included/unit_test.hpp>
+
+#include "BDSimulator.hpp"
+
+template<typename Tworld_, typename Trng_, typename Tpid_list_>
+void inject_particles(Tworld_& world, Trng_& rng, Tpid_list_& pid_list, typename Tworld_::species_id_type const& sid, int n)
+{
+ typedef typename Tworld_::particle_id_pair_list particle_id_pair_list;
+ typedef typename Tworld_::particle_id_pair particle_id_pair;
+ typedef typename Tworld_::length_type length_type;
+ typedef typename Tworld_::sphere_type sphere_type;
+ typedef typename Tworld_::position_type position_type;
+ typedef typename Tworld_::species_type species_type;
+ boost::uniform_real<Real> ur(0., world.world_size());
+
+ species_type const& s(world.get_species(sid));
+
+ for (int i = 0; i < n; ++i)
+ {
+ sphere_type p(position_type(), s.radius());
+
+ for (;;)
+ {
+ p.position() = position_type(ur(rng), ur(rng), ur(rng));
+ if (boost::scoped_ptr<particle_id_pair_list>(
+ world.check_overlap(p)) == 0)
+ {
+ break;
+ }
+ std::cerr << i << "th particle rejected" << std::endl;
+ }
+
+ particle_id_pair i(world.new_particle(sid, p.position()));
+ pid_list.push_back(i.first);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(instantiation1)
+{
+ Model m;
+ BDSimulator<BDSimulatorTraits> bds(m);
+ bds.initialize();
+}
+
+BOOST_AUTO_TEST_CASE(initialization2)
+{
+ Model m;
+ m["world_size"] = "2.0";
+ m["matrix_size"] = "13";
+ Model::species_type_type& S0(m.new_species_type());
+ S0["name"] = "S0";
+ S0["D"] = "1e-11";
+ S0["radius"] = "5e-8";
+ Model::species_type_type& S1(m.new_species_type());
+ S1["name"] = "S1";
+ S1["D"] = "0";
+ S1["radius"] = "1e-8";
+ Model::species_type_type& S2(m.new_species_type());
+ S2["name"] = "S2";
+ S2["D"] = "2e-11";
+ S2["radius"] = "5e-8";
+ BDSimulator<BDSimulatorTraits> bds(m);
+ bds.initialize();
+ BOOST_CHECK_EQUAL(2.0, bds.get_world().world_size());
+ BOOST_CHECK_EQUAL(13, bds.get_world().matrix_size());
+ BOOST_CHECK_EQUAL(3, bds.get_world().get_species().size());
+ {
+ BDSimulatorTraits::world_type::species_type const& s(
+ bds.get_world().get_species(S0.id()));
+ BOOST_CHECK_EQUAL(1e-11, s.D());
+ BOOST_CHECK_EQUAL(5e-8, s.radius());
+ }
+ {
+ BDSimulatorTraits::world_type::species_type const& s(
+ bds.get_world().get_species(S1.id()));
+ BOOST_CHECK_EQUAL(0, s.D());
+ BOOST_CHECK_EQUAL(1e-8, s.radius());
+ }
+ {
+ BDSimulatorTraits::world_type::species_type const& s(
+ bds.get_world().get_species(S2.id()));
+ BOOST_CHECK_EQUAL(2e-11, s.D());
+ BOOST_CHECK_EQUAL(5e-8, s.radius());
+ }
+}
diff --git a/ecell4/egfrd/legacy/test/BDSimulator_test.py b/ecell4/egfrd/legacy/test/BDSimulator_test.py
new file mode 100755
index 0000000..7e80a02
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/BDSimulator_test.py
@@ -0,0 +1,85 @@
+#!/usr/bin/env python
+
+import unittest
+
+import numpy
+
+import model
+import _gfrd
+import gfrdbase
+import bd
+import logging
+import myrandom
+
+bd.log.setLevel(logging.WARNING)
+
+
+class BDSimulatorTestCase(unittest.TestCase):
+
+ def setUp(self):
+ self.m = model.ParticleModel(1e-5)
+ self.S = model.Species('S', 2e-11, 5e-8)
+ self.A = model.Species('A', 0, 1e-8)
+ self.B = model.Species('B', 2e-11, 5e-9)
+ self.m.add_species_type(self.S)
+ self.m.add_species_type(self.A)
+ self.m.add_species_type(self.B)
+ self.m.set_all_repulsive()
+ self.w = gfrdbase.create_world(self.m, 10)
+ self.nrw = _gfrd.NetworkRulesWrapper(self.m.network_rules)
+ self.s = bd.BDSimulator(self.w, myrandom.rng, self.nrw)
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ self.failIf(self.s == None)
+
+
+ def test_one_particle(self):
+ gfrdbase.place_particle(self.w, self.S, [0.0,0.0,0.0])
+
+ t = self.s.t
+ for i in range(5):
+ self.s.step()
+ self.failIf(t == self.s.t)
+
+ def test_two_particles(self):
+ gfrdbase.place_particle(self.w, self.S, [0.0,0.0,0.0])
+ gfrdbase.place_particle(self.w, self.S, [5e-6,5e-6,5e-6])
+
+ t = self.s.t
+ for i in range(5):
+ self.s.step()
+ self.failIf(t == self.s.t)
+
+ def test_three_particles(self):
+ gfrdbase.place_particle(self.w, self.S, [0.0,0.0,0.0])
+ gfrdbase.place_particle(self.w, self.S, [5e-6,5e-6,5e-6])
+ gfrdbase.place_particle(self.w, self.S, [1e-7,1e-7,1e-7])
+
+ t = self.s.t
+ for i in range(5):
+ self.s.step()
+ self.failIf(t == self.s.t)
+
+ def test_immobile_is_immobile(self):
+ particleA = gfrdbase.place_particle(self.w, self.A, [0.0,0.0,0.0])
+ gfrdbase.place_particle(self.w, self.B, [1.5000001e-8,0.0,0.0])
+
+ initial_position = particleA[1].position
+
+ for i in range(10):
+ self.s.step()
+ #print particleA[1].position
+
+ new_position = particleA[1].position
+ dist = self.w.distance(initial_position, new_position)
+
+ self.failIf(dist != 0, 'initial pos: %s,\tnew pos: %s' %
+ (initial_position, new_position))
+
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/CylindricalBesselGenerator_test.cpp b/ecell4/egfrd/legacy/test/CylindricalBesselGenerator_test.cpp
new file mode 100644
index 0000000..0046ae0
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/CylindricalBesselGenerator_test.cpp
@@ -0,0 +1,84 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "CylindricalBesselGenerator"
+
+#include <boost/mpl/list.hpp>
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/test_case_template.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+
+#include "CylindricalBesselGenerator.hpp"
+
+
+const unsigned int maxn(51);
+
+const CylindricalBesselGenerator&
+generator(CylindricalBesselGenerator::instance());
+
+
+const Real rel_tol(1e-5);
+const Real abs_tol(1e-11);
+
+
+
+#define CHECK_ERROR(n, z, a, b, abs_tol, rel_tol) \
+{\
+ const Real abs_error(fabs(a - b)); \
+ const Real rel_error(abs_error / fabs(a));\
+ BOOST_CHECK_MESSAGE(abs_error < abs_tol || \
+ rel_error < rel_tol, \
+ "n " << n \
+ << " z " << z \
+ << " abs error " << abs_error \
+ << " rel error " << rel_error);\
+}
+
+
+BOOST_AUTO_TEST_CASE(testJ)
+{
+ const UnsignedInteger resolution(300);
+ const Real maxz(std::max(1000., static_cast<Real>(maxn * maxn)) * 2);
+
+ for(UnsignedInteger i(0); i <= resolution; ++i)
+ {
+ const Real z(maxz * i / resolution);
+
+ for(UnsignedInteger n(0); n <= maxn; ++n)
+ {
+ const Real tJ(generator.J(n, z));
+ const Real J(gsl_sf_bessel_Jn(n, z));
+
+ //BOOST_CHECK_CLOSE( j, tj, TOLERANCE );
+ CHECK_ERROR(n, z, J, tJ, abs_tol, rel_tol);
+
+ //printf("%d %g\n",n,z);
+ }
+ }
+
+}
+
+
+BOOST_AUTO_TEST_CASE(testY)
+{
+ const UnsignedInteger resolution(300);
+ const Real maxz(std::max(1000., static_cast<Real>(maxn * maxn)) * 2);
+
+ // it is unstable around z==0, so we test for i in [1...resolution]
+ for(UnsignedInteger i(1); i <= resolution; ++i)
+ {
+ const Real z(maxz * i / resolution);
+
+ for(UnsignedInteger n(0); n <= maxn; ++n)
+ {
+ const Real tY(generator.Y(n, z));
+ const Real Y(gsl_sf_bessel_Yn(n, z));
+
+ CHECK_ERROR(n, z, Y, tY, abs_tol, rel_tol);
+
+ //printf("y %d %g\n",n,z);
+ }
+ }
+
+}
diff --git a/ecell4/egfrd/legacy/test/CylindricalShellContainer_test.py b/ecell4/egfrd/legacy/test/CylindricalShellContainer_test.py
new file mode 100755
index 0000000..bbb099a
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/CylindricalShellContainer_test.py
@@ -0,0 +1,81 @@
+#!/usr/bin/env python
+
+import unittest
+
+import numpy
+
+from _gfrd import *
+import math
+
+class CylindricalShellContainerTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def testC1(self):
+ c = CylindricalShellContainer(1000, 3)
+ shell_id0 = ShellID(0,0)
+ c.update((shell_id0, CylindricalShell(DomainID(0,0), Cylinder([500, 500, 500], 50, [0,0,1], 50, ))))
+
+ # Distance to cylinder in z direction.
+ d = c.get_neighbors_within_radius([500, 500, 600], 75)
+ self.assertAlmostEqual(50, d[0][1])
+
+ # Cylinder update with same value.
+ c.update((shell_id0, CylindricalShell(DomainID(0,0), Cylinder([500, 500, 500], 50, [0,0,1], 50))))
+ d = c.get_neighbors_within_radius([500, 500, 600], 75)
+ self.assertAlmostEqual(50, d[0][1])
+
+ # Real update: longer cylinder.
+ c.update((shell_id0, CylindricalShell(DomainID(0,0), Cylinder([500, 500, 500], 50, [0,0,1], 75))))
+ d = c.get_neighbors_within_radius([500, 500, 600], 75)
+ self.assertAlmostEqual(25, d[0][1])
+
+
+ def testC2(self):
+ shell_id0 = ShellID(0,0)
+ c = CylindricalShellContainer(1000, 3)
+ c.update((shell_id0, CylindricalShell(DomainID(0,0), Cylinder([500, 500, 500], 50, [0,0,1], 50))))
+
+ # Distance to cylinder in radial direction.
+ d = c.get_neighbors([550, 550, 500])
+ self.assertAlmostEqual(math.sqrt(50**2 + 50**2) - 50, d[0][1])
+
+ # Distance to cylinder edge.
+ d = c.get_neighbors([500, 553, 554])
+ self.assertAlmostEqual(math.sqrt(3**2 + 4**2), d[0][1])
+
+
+ def testC3(self):
+ shell_id0 = ShellID(0,0)
+ c = CylindricalShellContainer(1000, 3)
+ c.update((shell_id0, CylindricalShell(DomainID(0,0), Cylinder([0, 0, 0], 50, [0,0,1], 50))))
+
+ # Using periodic boundary conditions.
+ # Distance to cylinder in radial direction.
+ d = c.get_neighbors([950, 950, 0])
+ self.assertAlmostEqual(math.sqrt(50**2 + 50**2) - 50, d[0][1])
+
+ # Distance to cylinder edge.
+ d = c.get_neighbors([0, 947, 946])
+ self.assertAlmostEqual(math.sqrt(3**2 + 4**2), d[0][1])
+
+
+ def testC4(self):
+ shell_id0 = ShellID(0,0)
+ c = CylindricalShellContainer(1000, 3)
+ c.update((shell_id0, CylindricalShell(DomainID(0,0), Cylinder([0, 0, 0], 100, [0,0,1], 100))))
+
+ d = c.get_neighbors([700, 0, 0])
+ self.assertAlmostEqual(200, d[0][1])
+
+ # Todo.
+ d = c.get_neighbors([600, 0, 0])
+ self.assertAlmostEqual(300, d[0][1])
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/CylindricalSurface_test.py b/ecell4/egfrd/legacy/test/CylindricalSurface_test.py
new file mode 100755
index 0000000..2faeb5f
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/CylindricalSurface_test.py
@@ -0,0 +1,59 @@
+#!/usr/bin/env python
+
+import unittest
+from egfrd import *
+import _gfrd
+import model
+import myrandom
+
+class CylindricalSurfaceTestCase(unittest.TestCase):
+ def setUp(self):
+ self.radius = 1
+ self.L = 10
+ self.world = _gfrd.World(self.L, 3)
+
+ # Random values.
+ self.r1 = 1.6
+ self.r2 = 2.1
+ self.r3 = 2.7
+ self.r4 = 4.2
+
+ def cylinder_at_position(self, z):
+ return model.create_cylindrical_surface('d',
+ [5, 5, z],
+ self.radius,
+ [0, 0, 1],
+ self.L)
+
+ def test_random_positions(self):
+ # For a cylinder along z-axis, position z should not matter.
+ for z in range(0, self.L):
+ d = self.cylinder_at_position(z)
+
+ positions = []
+ for i in range(100):
+ position = d.random_position(myrandom.rng)
+ position = apply_boundary(position, self.world.world_size)
+ positions.append(position)
+
+ average_position = numpy.average(positions, 0)
+ assert average_position[0] == 5
+ assert average_position[1] == 5
+ assert 4 < average_position[2] < 6
+
+ def test_projected_point(self):
+ d = self.cylinder_at_position(self.r1)
+ assert (d.projected_point([5, 2, 2])[0] == [5, 5, 2]).all()
+ assert d.projected_point([5, 2, 2])[1] == 3
+
+ def test_distance_to_cylinder(self):
+ d = self.cylinder_at_position(self.r1)
+
+ assert self.world.distance(d.shape, [7, 5, self.r2]) == 1
+
+ # Inside.
+ assert self.world.distance(d.shape, [5, 5, self.r3]) == -1
+
+if __name__ == "__main__":
+ unittest.main()
+
diff --git a/ecell4/egfrd/legacy/test/DynamicPriorityQueue_test.cpp b/ecell4/egfrd/legacy/test/DynamicPriorityQueue_test.cpp
new file mode 100644
index 0000000..bdd7a9f
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/DynamicPriorityQueue_test.cpp
@@ -0,0 +1,628 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "DynamicPriorityQueue"
+
+#include <boost/mpl/list.hpp>
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/test_case_template.hpp>
+
+#include "DynamicPriorityQueue.hpp"
+
+typedef DynamicPriorityQueue<int>::identifier_type identifier_type;
+typedef std::vector<identifier_type> identifier_vector;
+
+
+typedef DynamicPriorityQueue<int > IntegerDPQ;
+typedef DynamicPriorityQueue<int, std::less_equal<int>, volatile_id_policy<> > VolatileIntegerDPQ;
+typedef boost::mpl::list<IntegerDPQ, VolatileIntegerDPQ> both;
+typedef boost::mpl::list<IntegerDPQ> novolatile;
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testConstruction, DPQ, both)
+{
+ DPQ dpq;
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testClear, DPQ, both)
+{
+ DPQ dpq;
+ typedef typename DPQ::index_type Index;
+
+ dpq.push(1);
+ dpq.push(20);
+ dpq.push(50);
+
+ BOOST_CHECK_EQUAL(Index(3), dpq.size());
+
+ dpq.clear();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+
+ dpq.push(2);
+ dpq.push(20);
+ dpq.push(30);
+
+ BOOST_CHECK_EQUAL(Index(3), dpq.size());
+
+ dpq.clear();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testClear_manyItems, DPQ, both)
+{
+ DPQ dpq;
+ typedef typename DPQ::index_type Index;
+
+ for (int i(0); i < 70000; ++i)
+ {
+ dpq.push(i);
+ }
+
+ BOOST_CHECK(dpq.check());
+
+ dpq.clear();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+
+ dpq.push(2);
+ dpq.push(20);
+ dpq.push(30);
+
+ BOOST_CHECK_EQUAL(Index(3), dpq.size());
+
+ dpq.clear();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testPush, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(1);
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK(dpq.top().second == 1.0);
+}
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testPushPop, DPQ, both)
+{
+ DynamicPriorityQueue<double> dpq;
+
+ const identifier_type id(dpq.push(1));
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK(dpq.top().second == 1);
+
+ dpq.pop(id);
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK(dpq.empty());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testSecond01, DPQ, both)
+{
+ DPQ dpq;
+
+ BOOST_CHECK_THROW(dpq.second(), std::out_of_range);
+
+ dpq.push(4);
+
+ BOOST_CHECK_EQUAL(4, dpq.top().second);
+ BOOST_CHECK_THROW(dpq.second(), std::out_of_range);
+}
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testSecond2, DPQ, both)
+{
+ {
+ DPQ dpq;
+
+ dpq.push(1);
+ dpq.push(4);
+
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+ BOOST_CHECK_EQUAL(4, dpq.second().second);
+ }
+
+
+ {
+ DPQ dpq;
+
+ dpq.push(4);
+ dpq.push(1);
+
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+ BOOST_CHECK_EQUAL(4, dpq.second().second);
+ }
+}
+
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testSecondN, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(2);
+ dpq.push(4);
+ dpq.push(1);
+ dpq.push(5);
+
+
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+ BOOST_CHECK_EQUAL(2, dpq.second().second);
+
+ dpq.replace(std::make_pair(dpq.top().first, 3));
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(2, dpq.top().second);
+ BOOST_CHECK_EQUAL(3, dpq.second().second);
+
+ dpq.pop();
+ BOOST_CHECK_EQUAL(3, dpq.top().second);
+ BOOST_CHECK_EQUAL(4, dpq.second().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(4, dpq.top().second);
+ BOOST_CHECK_EQUAL(5, dpq.second().second);
+ dpq.pop();
+
+ BOOST_CHECK_EQUAL(5, dpq.top().second);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testReplace1, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(5);
+ const identifier_type id(dpq.push(4));
+ dpq.push(3);
+ dpq.push(1);
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK_EQUAL(4, dpq.size());
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+
+ dpq.replace(std::make_pair(id, 2)); // 4->2 up
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(4, dpq.size());
+
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(2, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(3, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(5, dpq.top().second);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testReplace2, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(5);
+ dpq.push(4);
+ const identifier_type id(dpq.push(3));
+ dpq.push(1);
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK_EQUAL(4, dpq.size());
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+
+ dpq.replace(std::make_pair(id, 6)); // 3->6 down
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(4, dpq.size());
+
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(4, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(5, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(6, dpq.top().second);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testReplace3, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(5);
+ dpq.push(4);
+ const identifier_type id(dpq.push(3));
+ dpq.push(1);
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK_EQUAL(4, dpq.size());
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+
+ dpq.replace(std::make_pair(id, 3)); // 3->3 no change
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(4, dpq.size());
+
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(3, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(4, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(5, dpq.top().second);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testReplace4, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(5);
+ dpq.push(4);
+ dpq.push(3);
+ const identifier_type id(dpq.push(1));
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK_EQUAL(4, dpq.size());
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+
+ dpq.replace(std::make_pair(id, 1)); // 1->1 top no change
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(4, dpq.size());
+
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(3, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(4, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(5, dpq.top().second);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testReplace5, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(5);
+ dpq.push(4);
+ dpq.push(3);
+ const identifier_type id(dpq.push(1));
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK_EQUAL(4, dpq.size());
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+
+ dpq.replace(std::make_pair(id, 0)); // 1->0 top up, no change
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(4, dpq.size());
+
+ BOOST_CHECK_EQUAL(0, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(3, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(4, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(5, dpq.top().second);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testReplace6, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(5);
+ dpq.push(4);
+ dpq.push(3);
+ const identifier_type id(dpq.push(1));
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK_EQUAL(4, dpq.size());
+ BOOST_CHECK_EQUAL(1, dpq.top().second);
+
+ dpq.replace(std::make_pair(id, 3)); // 1->3 top down
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(4, dpq.size());
+
+ BOOST_CHECK_EQUAL(3, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(3, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(4, dpq.top().second);
+ dpq.pop();
+ BOOST_CHECK_EQUAL(5, dpq.top().second);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testDuplicatedItems, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(1);
+ dpq.push(2);
+ dpq.push(1);
+ dpq.push(2);
+
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK(dpq.top().second == 1);
+ dpq.pop();
+ BOOST_CHECK(dpq.top().second == 1);
+ dpq.pop();
+ BOOST_CHECK(dpq.top().second == 2);
+ dpq.pop();
+ BOOST_CHECK(dpq.top().second == 2);
+ dpq.pop();
+
+ BOOST_CHECK(dpq.empty());
+
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testPushAfterPop, DPQ, both)
+{
+ DPQ dpq;
+
+ dpq.push(1);
+ const identifier_type id1(dpq.push(2));
+ dpq.push(3);
+ dpq.push(4);
+ BOOST_CHECK(dpq.size() == 4);
+
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK(dpq.top().second == 1);
+ dpq.pop(id1);
+ BOOST_CHECK(dpq.size() == 3);
+ BOOST_CHECK(dpq.check());
+
+ dpq.push(1);
+ BOOST_CHECK(dpq.size() == 4);
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK(dpq.top().second == 1);
+ dpq.pop();
+ BOOST_CHECK(dpq.top().second == 1);
+ dpq.pop();
+ BOOST_CHECK(dpq.top().second == 3);
+ dpq.pop();
+ BOOST_CHECK(dpq.top().second == 4);
+ dpq.pop();
+ BOOST_CHECK(dpq.empty());
+
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testPushAfterPopTwoItems, DPQ, both)
+{
+ DPQ dpq;
+
+ const identifier_type id1(dpq.push(2));
+ dpq.push(1);
+ BOOST_CHECK(dpq.size() == 2);
+
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK(dpq.top().second == 1);
+ dpq.pop(id1);
+ BOOST_CHECK(dpq.size() == 1);
+ BOOST_CHECK(dpq.check());
+}
+
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testSimpleSorting, DPQ, both)
+{
+ DPQ dpq;
+
+ const int MAXI(100);
+ for (int i(MAXI); i != 0 ; --i)
+ {
+ dpq.push(i);
+ }
+
+ BOOST_CHECK(dpq.check());
+
+ int n(0);
+ while (! dpq.empty())
+ {
+ ++n;
+ BOOST_CHECK_EQUAL(n, dpq.top().second);
+ dpq.pop();
+ }
+
+ BOOST_CHECK_EQUAL(MAXI, n);
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testSimpleSortingWithPops, DPQ, novolatile)
+{
+ DPQ dpq;
+ typedef typename DPQ::index_type Index;
+
+ identifier_vector idVector;
+
+ const Index MAXI(100);
+ for (int n(MAXI); n != 0 ; --n)
+ {
+ identifier_type id(dpq.push(n));
+ if (n == 11 || n == 45)
+ {
+ idVector.push_back(id);
+ }
+ }
+
+ BOOST_CHECK(dpq.check());
+
+ BOOST_CHECK_EQUAL(MAXI, dpq.size());
+
+ for (identifier_vector::const_iterator i(idVector.begin());
+ i != idVector.end(); ++i)
+ {
+ dpq.pop(*i);
+ }
+
+ BOOST_CHECK_EQUAL(MAXI - 2, dpq.size());
+
+ int n(0);
+ while (! dpq.empty())
+ {
+ ++n;
+ if (n == 11 || n == 45)
+ {
+ continue; // skip
+ }
+ BOOST_CHECK_EQUAL(int(n), dpq.top().second);
+ dpq.pop();
+ }
+
+ BOOST_CHECK_EQUAL(MAXI, Index(n));
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testInterleavedSorting, DPQ, both)
+{
+ DPQ dpq;
+ typedef typename DPQ::index_type Index;
+
+ const Index MAXI(101);
+ for (int i(MAXI-1); i != 0 ; i-=2)
+ {
+ dpq.push(i);
+ }
+
+ for (int i(MAXI); i != -1 ; i-=2)
+ {
+ dpq.push(i);
+ }
+
+ BOOST_CHECK_EQUAL(MAXI, dpq.size());
+
+ BOOST_CHECK(dpq.check());
+
+ int n(0);
+ while (! dpq.empty())
+ {
+ ++n;
+ BOOST_CHECK_EQUAL(n, dpq.top().second);
+ dpq.pop();
+ }
+
+ BOOST_CHECK_EQUAL(MAXI, Index(n));
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
+
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(testInterleavedSortingWithPops, DPQ,
+ novolatile)
+{
+ DPQ dpq;
+ typedef typename DPQ::index_type Index;
+
+ identifier_vector idVector;
+
+ const Index MAXI(101);
+ for (int n(MAXI-1); n != 0 ; n-=2)
+ {
+ const identifier_type id(dpq.push(n));
+
+ if (n == 12 || n == 46)
+ {
+ idVector.push_back(id);
+ }
+ }
+
+ dpq.pop(idVector.back());
+ idVector.pop_back();
+
+ BOOST_CHECK_EQUAL(MAXI/2 -1, dpq.size());
+
+ BOOST_CHECK(dpq.check());
+
+ for (int n(MAXI); n != -1 ; n-=2)
+ {
+ const identifier_type id(dpq.push(n));
+
+ if (n == 17 || n == 81)
+ {
+ idVector.push_back(id);
+ }
+ }
+
+ for (identifier_vector::const_iterator i(idVector.begin());
+ i != idVector.end(); ++i)
+ {
+ dpq.pop(*i);
+ }
+
+ BOOST_CHECK(dpq.check());
+ BOOST_CHECK_EQUAL(MAXI-4, dpq.size());
+
+ int n(0);
+ while (! dpq.empty())
+ {
+ ++n;
+ if (n == 12 || n == 46 || n == 17 || n == 81)
+ {
+ continue;
+ }
+ BOOST_CHECK_EQUAL(n, dpq.top().second);
+ dpq.pop();
+ }
+
+ BOOST_CHECK_EQUAL(MAXI, Index(n));
+
+ BOOST_CHECK(dpq.empty());
+ BOOST_CHECK(dpq.check());
+}
diff --git a/ecell4/egfrd/legacy/test/EGFRDSimulator_test.cpp b/ecell4/egfrd/legacy/test/EGFRDSimulator_test.cpp
new file mode 100644
index 0000000..e00a18b
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/EGFRDSimulator_test.cpp
@@ -0,0 +1,118 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "EGFRDSimulator"
+
+#include <boost/test/included/unit_test.hpp>
+#include <cmath>
+#include "ParticleModel.hpp"
+#include "EGFRDSimulator.hpp"
+#include "Logger.hpp"
+#include "EGFRDSimulatorFactory.hpp"
+#include "NetworkRulesWrapper.hpp"
+#include "ReactionRuleInfo.hpp"
+
+typedef World<CyclicWorldTraits<Real, Real> > world_type;
+typedef EGFRDSimulatorTraitsBase<world_type> simulator_traits_type;
+typedef EGFRDSimulator<simulator_traits_type> simulator_type;
+typedef simulator_traits_type::network_rules_type network_rules_type;
+
+static Real const N_A(6.0221367e23);
+
+template<typename Tworld_, typename Trng_, typename Tpid_list_>
+void inject_particles(Tworld_& world, Trng_& rng, Tpid_list_& pid_list, typename Tworld_::species_id_type const& sid, int n)
+{
+ typedef typename Tworld_::particle_id_pair_and_distance_list particle_id_pair_list;
+ typedef typename Tworld_::particle_id_pair particle_id_pair;
+ typedef typename Tworld_::length_type length_type;
+ typedef typename Tworld_::particle_shape_type particle_shape_type;
+ typedef typename Tworld_::position_type position_type;
+ typedef typename Tworld_::species_type species_type;
+
+ species_type const& s(world.get_species(sid));
+
+ for (int i = 0; i < n; ++i)
+ {
+ particle_shape_type p(position_type(), s.radius());
+
+ for (;;)
+ {
+ p.position() = position_type(
+ rng.uniform(0, world.world_size()),
+ rng.uniform(0, world.world_size()),
+ rng.uniform(0, world.world_size()));
+ if (boost::scoped_ptr<particle_id_pair_list>(
+ world.check_overlap(p)) == 0)
+ {
+ break;
+ }
+ std::cerr << i << "th particle rejected" << std::endl;
+ }
+
+ particle_id_pair i(world.new_particle(sid, p.position()));
+ pid_list.push_back(i.first);
+ }
+}
+
+BOOST_AUTO_TEST_CASE(test)
+{
+ typedef world_type::traits_type::particle_id_type particle_id_type;
+ typedef world_type::traits_type::length_type length_type;
+
+ int const n(300);
+
+ LoggerManager::register_logger_manager(
+ "ecell.EGFRDSimulator",
+ boost::shared_ptr<LoggerManager>(
+ new LoggerManager("dummy", Logger::L_INFO)));
+
+ ParticleModel m;
+
+ m["size"] = "1.";
+ m["matrix_size"] = boost::lexical_cast<std::string>(
+ (int)std::pow(n * 6, 1. / 3.));
+ std::cout << "matrix_size=" << m["matrix_size"] << std::endl;
+
+ boost::shared_ptr<SpeciesType> s1(new SpeciesType());
+ (*s1)["name"] = "S";
+ (*s1)["D"] = "1.5e-12";
+ (*s1)["radius"] = "5e-9";
+
+ boost::shared_ptr<SpeciesType> s2(new SpeciesType());
+ (*s2)["name"] = "P";
+ (*s2)["D"] = "1e-12";
+ (*s2)["radius"] = "7e-9";
+
+ m.add_species_type(s1);
+ m.add_species_type(s2);
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), s1->id(),
+ array_gen<SpeciesTypeID>(s2->id()), 1e7 / N_A));
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s2->id(),
+ array_gen<SpeciesTypeID>(s1->id(), s1->id()), 1e3));
+
+ boost::shared_ptr<network_rules_type> nrw(
+ new network_rules_type(m.network_rules()));
+
+ world_type::traits_type::rng_type rng;
+
+ std::vector<particle_id_type> S_particles, P_particles;
+ EGFRDSimulatorFactory<simulator_traits_type> factory(rng);
+ boost::scoped_ptr<simulator_type> s(factory(m));
+
+ inject_particles(*s->world(), rng, S_particles, s1->id(), n / 2);
+ inject_particles(*s->world(), rng, P_particles, s2->id(), n / 2);
+
+ for (int i = 10000; --i >= 0;)
+ s->step();
+
+ BOOST_TEST_MESSAGE("spherical single: " << s->num_domains_per_type(simulator_type::SPHERICAL_SINGLE));
+ BOOST_TEST_MESSAGE("cylindrical single: " << s->num_domains_per_type(simulator_type::CYLINDRICAL_SINGLE));
+ BOOST_TEST_MESSAGE("spherical pair: " << s->num_domains_per_type(simulator_type::SPHERICAL_PAIR));
+ BOOST_TEST_MESSAGE("cylindrical pair: " << s->num_domains_per_type(simulator_type::CYLINDRICAL_PAIR));
+ BOOST_TEST_MESSAGE("multi: " << s->num_domains_per_type(simulator_type::MULTI));
+}
diff --git a/ecell4/egfrd/legacy/test/EGFRDSimulator_test.py b/ecell4/egfrd/legacy/test/EGFRDSimulator_test.py
new file mode 100755
index 0000000..59331a9
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/EGFRDSimulator_test.py
@@ -0,0 +1,297 @@
+#!/usr/bin/env python
+
+import logging
+
+import unittest
+
+import numpy
+
+import _gfrd
+
+from egfrd import *
+from visualization import vtklogger
+
+import model
+import gfrdbase
+import myrandom
+
+log.setLevel(logging.WARNING)
+
+
+class EGFRDSimulatorTestCase(unittest.TestCase):
+
+ def setUp(self):
+ self.m = model.ParticleModel(1e-5)
+ self.S = model.Species('S', 2e-11, 5e-8)
+ self.SS = model.Species('SS', 1e-12, 5e-9)
+ self.A = model.Species('A', 0, 1e-8)
+ self.B = model.Species('B', 2e-11, 5e-9)
+ self.m.add_species_type(self.S)
+ self.m.add_species_type(self.SS)
+ self.m.add_species_type(self.A)
+ self.m.add_species_type(self.B)
+ self.m.set_all_repulsive()
+ self.w = gfrdbase.create_world(self.m)
+ self.nrw = _gfrd.NetworkRulesWrapper(self.m.network_rules)
+ self.s = EGFRDSimulator(self.w, myrandom.rng, self.nrw)
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ self.failIf(self.s == None)
+
+
+ def test_one_particle(self):
+ place_particle(self.s.world, self.S, [0.0,0.0,0.0])
+
+ t = self.s.t
+ for i in range(5):
+ self.s.step()
+ self.failIf(t == self.s.t)
+
+ def test_two_particles(self):
+ place_particle(self.s.world, self.S, [0.0,0.0,0.0])
+ place_particle(self.s.world, self.S, [5e-6,5e-6,5e-6])
+
+ t = self.s.t
+ for i in range(5):
+ self.s.step()
+ self.failIf(t == self.s.t)
+
+ def test_three_particles(self):
+ place_particle(self.s.world, self.S, [0.0,0.0,0.0])
+ place_particle(self.s.world, self.S, [5e-6,5e-6,5e-6])
+ place_particle(self.s.world, self.S, [1e-7,1e-7,1e-7])
+
+ t = self.s.t
+ for i in range(5):
+ self.s.step()
+ self.failIf(t == self.s.t)
+
+
+ def test_three_particles_in_contact(self):
+ place_particle(self.s.world, self.S, [0.0,0.0,0.0])
+ place_particle(self.s.world, self.S, [1e-7,0.0,0.0])
+
+ # dummy
+ place_particle(self.s.world, self.S, [2e-7,0.0,0.0])
+
+ r = model.create_unimolecular_reaction_rule(self.S, self.A, 1e10)
+ self.m.network_rules.add_reaction_rule(r)
+
+ t = self.s.t
+ for i in range(5):
+ self.s.step()
+
+ # Check if species ids are consistent after unimolecular
+ # multi reaction.
+ for species in self.s.world.species:
+ for pid in self.s.world.get_particle_ids(species.id):
+ particle = self.s.world.get_particle(pid)[1]
+ self.failIf(particle.sid != species.id)
+ self.failIf(t == self.s.t)
+
+ def test_four_particles_close(self):
+ place_particle(self.s.world, self.SS, [2e-8,0.0,0.0])
+ place_particle(self.s.world, self.SS, [3.003e-8,0.0,0.0])
+
+ place_particle(self.s.world, self.SS, [0.994e-8-5e-10, 0.0, 0.0])
+
+ t = self.s.t
+ for i in range(10):
+ self.s.step()
+ self.failIf(t == self.s.t)
+
+ def test_immobile_is_immobile(self):
+ particleA = place_particle(self.s.world, self.A, [0.0,0.0,0.0])
+ place_particle(self.s.world, self.B, [1.5000001e-8,0.0,0.0])
+
+ initial_position = particleA[1].position
+
+ for i in range(10):
+ self.s.step()
+
+ new_position = particleA[1].position
+ dist = self.w.distance(initial_position, new_position)
+
+ self.failIf(dist != 0, 'initial pos: %s,\tnew pos: %s' %
+ (initial_position, new_position))
+
+ def test_pair_with_immobile(self):
+ place_particle(self.s.world, self.A, [0.0, 0.0, 0.0])
+ place_particle(self.s.world, self.B, [1.51e-8, 0.0, 0.0])
+
+ for i in range(2):
+ self.s.step()
+
+ def test_pair_with_immobile_switched_order(self):
+ place_particle(self.s.world, self.B, [1.51e-8, 0.0, 0.0])
+ place_particle(self.s.world, self.A, [0.0, 0.0, 0.0])
+
+ for i in range(2):
+ self.s.step()
+
+
+class EGFRDSimulatorTestCaseBase(unittest.TestCase):
+ """Base class for TestCases below.
+
+ """
+ def create_model(self):
+ self.L = 1.e-6
+
+ self.D = 1.e-12
+ self.radius = 5.e-9
+
+ self.m = model.ParticleModel(self.L)
+
+ self.A = model.Species('A', self.D, self.radius)
+ self.B = model.Species('B', self.D, self.radius)
+ self.C = model.Species('C', self.D, self.radius)
+
+ self.kf_1 = 4000
+ self.kf_2 = 5e-19
+ self.kb_1 = 4000
+ self.kb_2 = 4000
+
+ def add_planar_surface(self):
+ m1 = model.create_planar_surface('m1',
+ [0, 0, 0],
+ [1, 0, 0],
+ [0, 1, 0],
+ self.L,
+ self.L)
+
+ self.m.add_structure(m1)
+
+ def add_cylindrical_surface(self):
+ radius = self.radius
+ L = self.L
+ d = model.create_cylindrical_surface('d',
+ [L / 2, 0, L / 2],
+ radius,
+ [0, 1, 0],
+ L)
+
+ self.m.add_structure(d)
+
+ def add_species(self):
+ self.m.add_species_type(self.A)
+ self.m.add_species_type(self.B)
+ self.m.add_species_type(self.C)
+
+ def create_simulator(self):
+ self.w = create_world(self.m)
+ self.s = EGFRDSimulator(self.w)
+
+ def add_reactions(self):
+ A = self.A
+ B = self.B
+ C = self.C
+
+ r = model.create_unimolecular_reaction_rule(A, B, self.kf_1)
+ self.m.network_rules.add_reaction_rule(r)
+ r = model.create_unimolecular_reaction_rule(B, A, self.kb_1)
+ self.m.network_rules.add_reaction_rule(r)
+ r = model.create_binding_reaction_rule(A, B, C, self.kf_2)
+ self.m.network_rules.add_reaction_rule(r)
+ r = model.create_unbinding_reaction_rule(C, A, B, self.kb_2)
+ self.m.network_rules.add_reaction_rule(r)
+ r = model.create_decay_reaction_rule(C, self.kb_1)
+ self.m.network_rules.add_reaction_rule(r)
+
+ def add_particles(self, n):
+ throw_in_particles(self.w, self.A, n)
+ throw_in_particles(self.w, self.B, n)
+
+ def tearDown(self):
+ pass
+
+
+class CytosoleTestCase(EGFRDSimulatorTestCaseBase):
+ """Events happening in the "world".
+
+ """
+ def setUp(self):
+ self.create_model()
+ self.add_species()
+ self.create_simulator()
+ self.add_reactions()
+ self.add_particles(2)
+
+ def test_run(self):
+ for i in range(10):
+ self.s.step()
+
+ def test_vtklogger(self):
+ vtk_logger = vtklogger.VTKLogger(self.s, 'vtk_temp_data')
+ for i in range(10):
+ vtk_logger.log()
+ self.s.step()
+ vtk_logger.stop()
+ vtk_logger.cleanup()
+
+class PlanarSurfaceTestCase(EGFRDSimulatorTestCaseBase):
+ """Events happening *on* a planar surface.
+
+ """
+ def setUp(self):
+ self.create_model()
+ self.add_planar_surface()
+
+ # All species on planar surface.
+ self.A["structure"] = "m1"
+ self.B["structure"] = "m1"
+ self.C["structure"] = "m1"
+
+ self.add_species()
+ self.create_simulator()
+ self.add_reactions()
+ self.add_particles(2)
+
+ def test_run(self):
+ for i in range(10):
+ self.s.step()
+
+ def test_vtklogger(self):
+ vtk_logger = vtklogger.VTKLogger(self.s, 'vtk_temp_data')
+ for i in range(10):
+ vtk_logger.log()
+ self.s.step()
+ vtk_logger.stop()
+ vtk_logger.cleanup()
+
+
+class CylindricalSurfaceTestCase(EGFRDSimulatorTestCaseBase):
+ """Events happening *on* a cylindrical surface.
+
+ """
+ def setUp(self):
+ self.create_model()
+ self.add_cylindrical_surface()
+
+ # All species on cylindrical surface.
+ self.A["structure"] = "d"
+ self.B["structure"] = "d"
+ self.C["structure"] = "d"
+
+ self.add_species()
+ self.create_simulator()
+ self.add_reactions()
+ self.add_particles(2)
+
+ def test_run(self):
+ for i in range(10):
+ self.s.step()
+
+ def test_vtklogger(self):
+ vtk_logger = vtklogger.VTKLogger(self.s, 'vtk_temp_data')
+ for i in range(10):
+ vtk_logger.log()
+ self.s.step()
+ vtk_logger.stop()
+ vtk_logger.cleanup()
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/EventScheduler_test.py b/ecell4/egfrd/legacy/test/EventScheduler_test.py
new file mode 100755
index 0000000..975b281
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/EventScheduler_test.py
@@ -0,0 +1,75 @@
+#!/usr/bin/env python
+
+import unittest
+
+import weakref
+
+import _gfrd as mod
+
+
+class Delegate(object):
+
+ def __init__(self, obj, method):
+ self.obj = weakref.proxy(obj)
+ self.method = method
+
+ def __call__(self, arg):
+ return self.method(self.obj, arg)
+
+
+
+class EventSchedulerTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ scheduler = mod.EventScheduler()
+ self.failIf(scheduler == None)
+
+ def test_empty_state(self):
+ scheduler = mod.EventScheduler()
+ self.failIf(scheduler.size != 0)
+ self.failIf(scheduler.time != 0.0)
+ # what if getTopEvent() are called here?
+
+ def test_one_event(self):
+ scheduler = mod.EventScheduler()
+
+ event = mod.PythonEvent(1.0, 1)
+ id = scheduler.add(event)
+ self.failIf(scheduler.time != 0.0)
+ self.failIf(scheduler.top[1].time != 1.0)
+ self.failIf(scheduler.top[0] != id)
+
+ self.assertEqual((id, event), scheduler.pop())
+ self.failIf(scheduler.size != 0)
+ self.failIf(scheduler.time != 1.0)
+
+
+ def test_peek_second_event(self):
+
+ scheduler = mod.EventScheduler()
+
+ event1 = mod.PythonEvent(1.0, 1)
+ event2 = mod.PythonEvent(0.5, 2)
+
+ event1_id = scheduler.add(event1)
+
+ id2 = scheduler.add(event2)
+
+ self.assertEqual(2, scheduler.size)
+
+ second = scheduler.second
+
+ self.assertEqual(1.0, second[1].time)
+ self.assertEqual(event1_id, second[0])
+
+
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction1DAbsAbs_test.py b/ecell4/egfrd/legacy/test/GreensFunction1DAbsAbs_test.py
new file mode 100755
index 0000000..1eb8998
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction1DAbsAbs_test.py
@@ -0,0 +1,250 @@
+#!/usr/bin/env python
+
+__author__ = 'Laurens Bossen, Thomas Sokolowski'
+__copyright__ = ''
+
+
+import unittest
+
+import _greens_functions as mod
+
+import numpy
+
+
+class GreensFunction1DAbsAbsTestCase( unittest.TestCase ):
+
+ def setUp( self ):
+ pass
+
+
+ def tearDown( self ):
+ pass
+
+
+ def test_Instantiation( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+ self.failIf( gf == None )
+
+
+ def test_DrawTime( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ self.failIf( t <= 0.0 or t >= numpy.inf )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime : t =",t
+
+ t = gf.drawTime( 0.0 )
+ self.failIf( t < 0.0 or t >= numpy.inf )
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime : t =",t
+
+ t = gf.drawTime( 1e-16 )
+ self.failIf( t <= 0.0 or t >= numpy.inf )
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime : t =",t
+
+ t = gf.drawTime( 1 - 1e-16 )
+ self.failIf( t <= 0.0 or t >= numpy.inf )
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime : t =",t
+
+
+ def test_DrawTime_a_equal_sigma( self ):
+ D = 1e-12
+ v = 0
+ L = 0.0
+ r0 = L
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+
+
+ t = gf.drawTime( 0.5 )
+ self.assertEqual( 0.0, t )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime_a_equal_sigma : t =",t
+
+
+ def test_DrawTime_a_near_sigma( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-14
+ r0 = L/2
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ self.failIf( t <= 0.0 or t >= numpy.inf )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime_a_near_sigma : t =",t
+
+
+ def test_DrawTime_r0_equal_a( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-7
+ r0 = L
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ self.assertEqual( 0.0, t )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime_r0_equal_a : t =",t
+
+
+ def test_DrawTime_r0_equal_sigma( self ):
+ D = 1e-12
+ v = 0
+ L = 1e-7
+ r0 = 0
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ self.failIf( t < 0.0 or t >= numpy.inf )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawTime_r0_equal_sigma : t =",t
+
+
+ def test_DrawEventType( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ eventType = gf.drawEventType( 0.5, t )
+ self.failIf( eventType != 12 and eventType != 13 and eventType != 14 )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawEventType : eventType =",eventType
+
+ eventType = gf.drawEventType( 0.999999, t )
+ self.assertEqual( eventType, 13 ) # ESCAPE
+
+ eventType = gf.drawEventType( 0.0, t )
+ self.assertEqual( eventType, 14 ) # REACTION
+
+
+ def no_test_DrawEventType_smallt( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-6
+ r0 = L/2
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = gf.drawTime( 0.001 )
+
+ eventType = gf.drawEventType( 0.5, t )
+ self.failIf( eventType != 12 and eventType != 13 and eventType != 14 )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawEventType_smallt : eventType =",eventType
+
+ eventType = gf.drawEventType( 0.9999, t )
+ self.assertEqual( eventType, 13 ) # ESCAPE
+
+ eventType = gf.drawEventType( 0.0, t )
+ self.assertEqual( eventType, 14 ) # REACTION
+
+
+ def test_DrawR( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = 1e-3
+
+ r = gf.drawR( 0.5, t )
+ self.failIf( r < 0 or r > L )
+
+ r1 = gf.drawR( 0.0, t )
+ r2 = gf.drawR( 0.999999999999, t )
+
+ self.failIf( r1 != 0 )
+ self.failIf( r2 < 0 or r2 > L )
+
+ self.assertAlmostEqual( r1, 0 )
+ self.assertAlmostEqual( r2, L )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawR : r1 =",r1
+ print "GreensFunction1DAbsAbs_test.py : test_DrawR : r2 =",r2
+
+
+ def test_DrawR_zerot( self ):
+ D = 1e-12
+ v = 0
+ L = 1e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = 0.0
+
+ r = gf.drawR( 0.5, t )
+ self.assertEqual( r0, r )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawR_zerot : r =",r
+
+
+ def test_DrawR_r0_equal_sigma( self ):
+ D = 1e-12
+ v = 0
+ L = 2e-7
+ r0 = 0
+
+ t = 0.0#1e-3
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ # This raises an exception, which at this point we cannot catch
+ # r = gf.drawR( 0.5, t )
+ # self.failIf( r < 0 or r > L )
+
+ def test_DrawR_squeezed( self ):
+
+ D = 1e-12
+ v = 0
+ L = 0.02e-8
+ r0 = L/2
+
+ gf = mod.GreensFunction1DAbsAbs( D, v, r0, L )
+
+ t = 1e-6
+
+ r0 = 0
+ gf.setr0 ( r0 )
+ #r = gf.drawR( 0.501, t )
+ #self.failIf( r < 0 or r > L )
+
+ # near s
+ r0 = 0.0001e-8
+ gf.setr0 ( r0 )
+ r = gf.drawR( 0.502, t )
+ self.failIf( r < 0 or r > L )
+ print " "
+ print "GreensFunction1DAbsAbs_test.py : test_DrawR_squeezed : 1st drawn r =",r
+
+ # near a
+ r0 = L - 0.0001e-8
+ gf.setr0 ( r0 )
+ r = gf.drawR( 0.503, t )
+ self.failIf( r < 0 or r > L )
+ print "GreensFunction1DAbsAbs_test.py : test_DrawR_squeezed : 2nd drawn r =",r
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction1DRadAbs_test.py b/ecell4/egfrd/legacy/test/GreensFunction1DRadAbs_test.py
new file mode 100755
index 0000000..d39115a
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction1DRadAbs_test.py
@@ -0,0 +1,269 @@
+#!/usr/bin/env python
+
+__author__ = 'Laurens Bossen, Thomas Sokolowski'
+__copyright__ = ''
+
+
+import unittest
+
+import _greens_functions as mod
+
+import numpy
+
+
+class GreensFunction1DRadAbsTestCase( unittest.TestCase ):
+
+ def setUp( self ):
+ pass
+
+ def tearDown( self ):
+ pass
+
+ def test_Instantiation( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+ self.failIf( gf == None )
+
+
+ def test_DrawTime( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ self.failIf( t <= 0.0 or t >= numpy.inf )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime : t =",t
+
+ t = gf.drawTime( 0.0 )
+ self.failIf( t < 0.0 or t >= numpy.inf )
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime : t =",t
+
+ t = gf.drawTime( 1 - 1e-16 )
+ self.failIf( t <= 0.0 or t >= numpy.inf )
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime : t =",t
+
+
+ def test_DrawTime_a_equal_sigma( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 0
+ r0 = L
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+ t = gf.drawTime( 0.5 )
+ self.assertEqual( 0.0, t )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime_a_equal_sigma : t =",t
+
+
+ def test_DrawTime_a_near_sigma( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-14
+ r0 = L/2
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ print "drawTime...a near sigma"
+ t = gf.drawTime( 0.5 )
+ print "done"
+ self.failIf( t <= 0.0 or t >= numpy.inf )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime_a_near_sigma : t =",t
+
+
+ def test_DrawTime_r0_equal_a( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-7
+ r0 = L
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ self.assertEqual( 0.0, t )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime_r0_equal_a : t =",t
+
+
+ def test_DrawTime_r0_equal_sigma_kf_zero( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 0.0 # note this
+ L = 1e-7
+ r0 = 0
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = gf.drawTime( 0.5 ) # This does not converge for negative v ~< -1e-16
+ self.failIf( t < 0.0 or t >= numpy.inf )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime_r0_equal_sigma_kf_zero : t =",t
+
+
+ def no_test_DrawTime_r0_equal_sigma_kf_large( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 20e-7
+ r0 = 1e-12
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ self.failIf( t < 0.0 or t >= numpy.inf )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawTime_r0_equal_sigma_kf_large : t =",t
+
+
+ def test_DrawEventType( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = gf.drawTime( 0.5 )
+ eventType = gf.drawEventType( 0.5, t )
+ self.failIf( eventType != 12 and eventType != 13 and eventType != 14 )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawEventType : eventType =",eventType
+
+ eventType = gf.drawEventType( 0.999999, t )
+ self.assertEqual( eventType, 13 ) # ESCAPE
+
+ eventType = gf.drawEventType( 0.0, t )
+ self.assertEqual( eventType, 14 ) # REACTION
+
+
+ def no_test_DrawEventType_smallt( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-6
+ r0 = L/2
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = gf.drawTime( 0.001 )
+
+ eventType = gf.drawEventType( 0.5, t )
+ self.failIf( eventType != 12 and eventType != 13 and eventType != 14 )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawEventType_smallt : eventType =",eventType
+
+ eventType = gf.drawEventType( 0.9999, t )
+ self.assertEqual( eventType, 13 ) # ESCAPE
+
+ eventType = gf.drawEventType( 0.0, t )
+ self.assertEqual( eventType, 14 ) # REACTION
+
+
+ def test_DrawR( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = 1e-3
+
+ r = gf.drawR( 0.5, t )
+ self.failIf( r < 0 or r > L )
+
+ r1 = gf.drawR( 0.0, t )
+ r2 = gf.drawR( 0.999999999999, t )
+
+ self.failIf( r1 < 0 or r1 > L )
+ self.failIf( r2 < 0 or r2 > L )
+
+ self.assertAlmostEqual( r1, 0 )
+ self.assertAlmostEqual( r2, L )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawR : r1 =",r1
+ print "GreensFunction1DRadAbs_test.py : test_DrawR : r2 =",r2
+
+
+ def test_DrawR_zerot( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 1e-7
+ r0 = L/2
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = 0.0
+
+ r = gf.drawR( 0.5, t )
+ self.assertEqual( r0, r )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawR_zerot : r =",r
+
+
+ def test_DrawR_r0_equal_sigma( self ):
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 2e-7
+ r0 = 0
+
+ t = 1e-3
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ r = gf.drawR( 0.5, t )
+ self.failIf( r < 0 or r > L )
+
+
+ def test_DrawR_squeezed( self ):
+
+ D = 1e-12
+ v = -3e-8
+ kf = 1e-8
+ L = 0.02e-8
+ r0 = L/2
+
+ gf = mod.GreensFunction1DRadAbs( D, kf, v, r0, L )
+
+ t = 1e-6
+ r0 = 0
+ gf.setr0 ( r0 )
+ r = gf.drawR( 0.5, t )
+ self.failIf( r < 0 or r > L )
+
+ # near s
+ r0 = 0.0001e-8
+ gf.setr0 ( r0 )
+ r = gf.drawR( 0.5, t )
+ self.failIf( r < 0 or r > L )
+ print " "
+ print "GreensFunction1DRadAbs_test.py : test_DrawR_squeezed : 1st drawn r =",r
+
+ # near a
+ r0 = L - 0.0001e-8
+ gf.setr0 ( r0 )
+ r = gf.drawR( 0.5, t )
+ self.failIf( r < 0 or r > L )
+ self.failIf( r < 0 or r > L )
+ print "GreensFunction1DRadAbs_test.py : test_DrawR_squeezed : 2nd drawn r =",r
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction3DAbsSym_test.py b/ecell4/egfrd/legacy/test/GreensFunction3DAbsSym_test.py
new file mode 100755
index 0000000..eee9c98
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction3DAbsSym_test.py
@@ -0,0 +1,167 @@
+#!/usr/bin/env python
+
+import unittest
+
+import numpy
+
+import _greens_functions as mod
+
+class GreensFunction3DAbsSymTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ D = 1e-12
+ a = 1.0
+ gf = mod.GreensFunction3DAbsSym(D, a)
+ self.failIf(gf == None)
+
+ def test_no_shell(self):
+ D = 1e-12
+ a = numpy.inf
+ gf = mod.GreensFunction3DAbsSym(D, a)
+ t = gf.drawTime(0.5)
+ self.assertEqual(numpy.inf, t)
+
+ # not supported now
+ #r = gf.drawR(0.5, 1e-6)
+ #self.assertAlmostEqual(p_free, r)
+
+
+ def test_zero_shell(self):
+ D = 1e-12
+ a = 0.0
+ gf = mod.GreensFunction3DAbsSym(D, a)
+
+ t = gf.drawTime(0.5)
+ self.assertEqual(0.0, t)
+ r = gf.drawR(0.5, t)
+ self.assertEqual(0.0, r)
+
+
+ def test_draw_time(self):
+ D = 1e-12
+ a = 1e-7
+ gf = mod.GreensFunction3DAbsSym(D, a)
+
+ t = gf.drawTime(0.0)
+ t = gf.drawTime(0.5)
+ t = gf.drawTime(1.0 - 1e-16)
+
+ def test_drawR(self):
+ D = 1e-12
+ a = 1e-7
+ gf = mod.GreensFunction3DAbsSym(D, a)
+
+ t = gf.drawTime(0.5)
+
+ r = gf.drawR(0.0, t)
+ r = gf.drawR(0.5, t)
+ r = gf.drawR(1.0 - 1e-16, t)
+
+ def test_drawR_zerot(self):
+ D = 1e-12
+ a = 1e-8
+ t = 0.0
+
+ gf = mod.GreensFunction3DAbsSym(D, a)
+
+ r = gf.drawR(0.5, t)
+ self.assertEqual(0.0, r)
+
+ def test_drawR_smallt(self):
+ D = 1e-12
+ a = 1e-8
+ gf = mod.GreensFunction3DAbsSym(D, a)
+ t = gf.drawTime(0.5)
+
+ while t > 1e-30:
+ t *= 1e-4
+ r = gf.drawR(0.0, t)
+ self.failIf(r < 0.0)
+ self.failIf(r > a)
+
+
+ def test_drawR_large_shell(self):
+ D = 1e-12
+ a = 1e-3
+ gf = mod.GreensFunction3DAbsSym(D, a)
+ t = 1e-10
+ r = gf.drawR(0.5, t)
+ self.failIf(r <= 0.0)
+ self.failIf(r > a)
+
+ def test_drawR_large_t(self):
+ D = 1e-12
+ a = 1e-6
+ gf = mod.GreensFunction3DAbsSym(D, a)
+ t = gf.drawTime(0.0)
+ r = gf.drawR(0.5, t)
+
+ self.failIf(r <= 0.0)
+ self.failIf(r > a)
+
+
+ def test_drawR_regression1(self):
+
+ # this parameter set causes very small p_survival.
+
+ D = 1e-12
+ a=3.30588e-08
+ rnd=0.944502
+ dt=0.00411832
+
+ gf = mod.GreensFunction3DAbsSym(D, a)
+ r = gf.drawR(rnd, dt)
+
+ self.failIf(r <= 0.0)
+ self.failIf(r > a)
+
+
+ def test_p_int_r_is_p_int_r_free_with_large_shell(self):
+ D = 1e-12
+ a = 1e-6
+ gf = mod.GreensFunction3DAbsSym(D, a)
+
+ r = 1e-9
+ t = 1e-6
+
+ p = gf.p_int_r(r, t)
+ p_free = gf.p_int_r_free(r, t)
+
+ self.assertAlmostEqual(p, p_free)
+
+
+ def test_p_int_r_at_a_is_p_survival(self):
+ D = 1e-12
+ a = 1e-8
+ gf = mod.GreensFunction3DAbsSym(D, a)
+
+ t = 1e-5
+
+ p = gf.p_int_r(a, t)
+ psurv = gf.p_survival(t)
+ print 'ps', p, psurv
+ self.assertAlmostEqual(p, psurv)
+
+ def test_p_int_r_at_a_is_p_survival_2(self):
+ D = 1e-12
+ a = 1e-9
+ gf = mod.GreensFunction3DAbsSym(D, a)
+
+ t = 1e-3
+
+ p = gf.p_int_r(a, t)
+ psurv = gf.p_survival(t)
+ print 'ps', p, psurv
+ self.assertAlmostEqual(p, psurv)
+
+
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction3DAbs_test.py b/ecell4/egfrd/legacy/test/GreensFunction3DAbs_test.py
new file mode 100755
index 0000000..f1730f1
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction3DAbs_test.py
@@ -0,0 +1,395 @@
+#!/usr/bin/env python
+
+__author__ = 'Koichi Takahashi <shafi at e-cell.org>'
+__license__ = 'GPL'
+__copyright__ = 'Copyright The Molecular Sciences Institute 2006-2007'
+
+
+import unittest
+
+import _greens_functions as mod
+
+import numpy
+
+
+class GreensFunction3DAbsTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ D = 1e-12
+ kf = 1e8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ self.failIf(gf == None)
+
+
+ def test_draw_time(self):
+ D = 1e-12
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = gf.drawTime(0.5)
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+
+ t = gf.drawTime(0.0)
+ self.failIf(t < 0.0 or t >= numpy.inf)
+
+ t = gf.drawTime(1.0)
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+
+ def test_draw_time_r0_equal_a(self):
+ D = 1e-12
+
+ a = 1e-7
+ r0 = a
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = gf.drawTime(0.5)
+ self.assertEqual(0.0, t)
+
+ def test_drawR(self):
+ D = 1e-12
+
+ a = 1e-7
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = 1e-3
+
+ r = gf.drawR(0.5, t)
+ self.failIf(r < 0.0 or r > a)
+
+ r1 = gf.drawR(0.0, t)
+ r2 = gf.drawR(1.0, t)
+
+ self.failIf(r1 < 0.0 or r1 > a)
+ self.failIf(r2 < 0.0 or r2 > a)
+
+ self.failIf(abs(r1) > 1e-15)
+ self.assertAlmostEqual(abs(r2 - a), 0)
+
+ def test_drawR_zerot(self):
+ D = 1e-12
+ a = 1e-7
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = 0.0
+
+ r = gf.drawR(0.5, t)
+ self.assertEqual(r0, r)
+
+
+ def test_drawR_squeezed(self):
+
+ D = 1e-12
+ a = 1.01e-8
+
+ t = 1e-6
+ r0 = 1.005e-8
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ r = gf.drawR(0.5, t)
+ self.failIf(r < 0.0 or r > a)
+
+ # near 0
+ r = 0.0001e-8
+ r0 = 0.0001e-8
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ r = gf.drawR(0.5, t)
+ self.failIf(r < 0.0 or r > a)
+
+ # near a
+ r = 1.0099e-8
+ r0 = 1.0099e-8
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ r = gf.drawR(0.5, t)
+ self.failIf(r < 0.0 or r > a)
+
+
+ def test_draw_theta(self):
+ D = 1e-12
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = gf.drawTime(0.5)
+ r = gf.drawR(0.5, t)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ theta = gf.drawTheta(0.0, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ theta = gf.drawTheta(1.0, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_draw_theta_zerot(self):
+ D = 1e-12
+
+ a = 1e-7
+ r = 5e-8
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = 0.0
+ theta = gf.drawTheta(0.5, r0, t)
+ self.assertEqual(0.0, theta)
+
+ def test_draw_theta_smallt(self):
+
+ D = 1e-12
+
+ a = 1e-7
+ r = 5e-8
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = 1e-4 # not very small though..
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ def test_draw_theta_large_t(self):
+
+ D = 1e-12
+
+ a = 1e-7
+ r = 5e-8
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ t = 1e5
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+
+ def test_draw_theta_near_a(self):
+
+ D = 1e-12
+ #a = 1.01e-8 # this is a better test but currently fails
+ a = 1.1e-8
+
+ t = 1e-5
+
+ # near a
+ r = 1.009999e-8
+ r0 = 1.009999e-8
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ def test_draw_theta_r_equal_a(self):
+ D = 1e-12
+ a = 1e-7
+ r0 = 9e-8
+
+ t = 1e-4
+ r = a
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ theta = gf.drawTheta(0.5, r, t)
+
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ def test_draw_theta_r0_near_a_r_equal_a(self):
+ D = 1e-12
+ a = 1e-7
+ r0 = a - 1e-9
+
+ t = 1e-2
+ r = a
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_p_int_r(self):
+
+ D = 1e-12
+
+ t = 1e-3
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ r = r0
+ pintr = gf.p_int_r(r, t)
+ self.failIf(pintr < 0.0 or pintr > 1.0)
+
+
+ def test_p_int_r_at_a_is_p_survival(self):
+
+ D = 1e-12
+
+ t = 1e-3
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ r = r0
+
+ pintr = gf.p_int_r(a, t)
+ psurv = gf.p_survival(t)
+ self.assertAlmostEqual(pintr, psurv)
+
+ def test_p_int_r_at_zero_is_zero(self):
+
+ D = 1e-12
+
+ t = 1e-3
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ r = r0
+
+ pintr = gf.p_int_r(0.0, t)
+ self.assertEqual(0.0, pintr)
+
+ def test_ip_theta_is_int_p_theta(self):
+
+ import scipy.integrate
+
+ D = 1e-11
+
+ t = 1e-3
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+ r = r0
+
+ ip = gf.ip_theta(0.0, r, t)
+ self.assertEqual(0.0, ip)
+
+ resolution = 10
+ for i in range(1, resolution):
+ theta = i * numpy.pi / resolution
+ ip = gf.ip_theta(theta, r, t)
+ result = scipy.integrate.quad(gf.p_theta, 0.0, theta,
+ args=(r, t))
+ np = result[0]
+ #print theta, np, ip
+ self.assertAlmostEqual(0.0, (np-ip)/ip)
+
+ '''
+
+ def test_ip_theta_pi_is_p_0(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-5
+ r0 = 5e-8
+ r = r0
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, kf, sigma, a)
+
+ ip = gf.ip_theta(numpy.pi, r, r0, t)
+ p0 = gf.p_0(t, r, r0) * 2
+
+ self.assertNotEqual(0.0, ip)
+ self.assertAlmostEqual(1.0, ip/p0)
+'''
+
+
+ def test_p_theta_never_negative(self):
+
+ D = 1e-12
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = 5e-8
+ r = r0
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ pint = gf.ip_theta(numpy.pi, r, t)
+
+ pmin = 0.0
+ resolution = 50
+ for i in range(resolution):
+ theta = i * numpy.pi / resolution
+ p = gf.p_theta(theta, r, t) / pint / resolution
+ pmin = min(pmin, p)
+ #print 'theta: ', theta, '\tp: ', p
+
+ self.failIf(pmin < 0.0, 'Negative p_theta; t= %.16g, %s'
+ % (t, gf.dump()))
+
+
+ def test_ip_theta_never_decrease(self):
+
+ D = 1e-12
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = 5e-8
+ r = r0
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ pint_prev = 0.0
+
+ resolution = 50
+ for i in range(resolution):
+ theta = i * numpy.pi / resolution
+ pint = gf.ip_theta(theta, r, t)
+ self.failIf(pint < pint_prev)
+ pint_prev = pint
+
+ def test_idp_theta_at_a_is_dp_survival(self):
+
+ D = 1e-12
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = 9e-8
+ a = 1e-7
+
+ gf = mod.GreensFunction3DAbs(D, r0, a)
+
+ dp = gf.dp_survival(t)
+ iptheta = gf.idp_theta(numpy.pi, a, t) * numpy.pi * a * a * 2
+
+ self.assertAlmostEqual(dp, iptheta)
+
+
+
+
+
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction3DRadAbs_test.py b/ecell4/egfrd/legacy/test/GreensFunction3DRadAbs_test.py
new file mode 100755
index 0000000..bea2acc
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction3DRadAbs_test.py
@@ -0,0 +1,860 @@
+#!/usr/bin/env python
+
+__author__ = 'Koichi Takahashi <shafi at e-cell.org>'
+__license__ = 'GPL'
+__copyright__ = 'Copyright The Molecular Sciences Institute 2006-2007'
+
+
+import unittest
+
+import _greens_functions as mod
+
+import numpy
+
+
+class GreensFunction3DRadAbsTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ D = 1e-12
+ kf = 1e8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ self.failIf(gf == None)
+
+
+ def test_draw_time(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+
+ t = gf.drawTime(0.0)
+ self.failIf(t < 0.0 or t >= numpy.inf)
+
+ t = gf.drawTime(1 - 1e-16)
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+
+
+ def test_draw_time_a_equal_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = sigma
+ r0 = a
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ self.assertEqual(0.0, t)
+
+ def test_draw_time_a_near_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = sigma + sigma * 1e-6
+ r0 = (a + sigma) * .5
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+
+ def test_draw_time_r0_equal_a(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = a
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ self.assertEqual(0.0, t)
+
+ def test_draw_time_r0_equal_sigma_kf_zero(self):
+ D = 1e-12
+ kf = 0.0 # note this
+ sigma = 1e-8
+ a = 1e-7
+ r0 = sigma
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ self.failIf(t < 0.0 or t >= numpy.inf)
+
+
+ def no_test_draw_time_r0_equal_sigma_kf_large(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 10e-7
+ r0 = sigma + 1e-12
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ self.failIf(t < 0.0 or t >= numpy.inf)
+
+
+ def test_draw_event_type(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ event_type = gf.drawEventType(0.5, t)
+ self.failIf(event_type != mod.PairEventKind.IV_REACTION and
+ event_type != mod.PairEventKind.IV_ESCAPE)
+
+ event_type = gf.drawEventType(0.0, t)
+ self.assertEqual(event_type, mod.PairEventKind.IV_REACTION)
+
+ event_type = gf.drawEventType(0.999999, t)
+ self.assertEqual(event_type, mod.PairEventKind.IV_ESCAPE)
+
+
+ def no_test_draw_event_type_smallt(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-6 #sigma + sigma * 0.001
+ r0 = 1.1e-8 #sigma+(a-sigma)/2
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.999)
+
+ event_type = gf.drawEventType(0.5, t)
+ self.failIf(event_type != mod.PairEventKind.IV_REACTION and
+ event_type != mod.PairEventKind.IV_ESCAPE)
+
+ event_type = gf.drawEventType(0.0, t)
+ self.assertEqual(event_type, mod.PairEventKind.IV_REACTION)
+
+ event_type = gf.drawEventType(0.9999, t)
+ #self.assertEqual(event_type, mod.PairEventKind.IV_ESCAPE)
+
+
+ '''
+ def test_draw_time2(self):
+ D = 1e-12
+ kf = 1e-18
+ #kf = 0
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 9e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ print '==============================================='
+
+ t, et = gf.drawTime2(0.5, 0.5)
+ t2 = gf.drawTime(0.5)
+ print t, et, t2
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+
+ print '==============================================='
+
+ t, et = gf.drawTime2(0.0, 0.0)
+ self.failIf(t < 0.0 or t >= numpy.inf)
+ print t, et
+ print '==============================================='
+
+ t, et = gf.drawTime2(1 - 1e-8, 1 - 1e-8)
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+ print t, et
+ print '==============================================='
+
+ def test_draw_time2_a_equal_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = sigma
+ r0 = a
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t, et = gf.drawTime2(0.5, 0.5)
+ self.assertEqual(0.0, t)
+ self.assertEqual(et, mod.PairEventKind.IV_ESCAPE)
+
+ def test_draw_time2_squeezed(self):
+ D = 1e-12
+ kf = 1e-10
+ sigma = 1e-8
+ a = sigma + sigma * 1e-6
+ r0 = (a + sigma) * .5
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t, et = gf.drawTime2(0.5, 0.5)
+ self.failIf(t <= 0.0 or t >= numpy.inf)
+
+ def test_draw_time2_r0_equal_a(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = a
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t, et = gf.drawTime2(0.5, 0.5)
+ self.assertEqual(0.0, t)
+ self.assertEqual(et, mod.PairEventKind.IV_ESCAPE)
+
+
+ def test_draw_time2_r0_equal_sigma_kf_zero(self):
+ D = 1e-12
+ kf = 0.0 # note this
+ sigma = 1e-8
+ a = 1e-7
+ r0 = sigma
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t, et = gf.drawTime2(0.5, 0.5)
+ self.failIf(t < 0.0 or t >= numpy.inf)
+ self.assertEqual(et, mod.PairEventKind.IV_ESCAPE)
+
+ # when kf == 0, pleavea == psurvival
+ t2 = gf.drawTime(0.5)
+ self.assertAlmostEqual(t, t2)
+
+
+ def test_draw_time2_r0_near_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = sigma*1.1
+ print '**************'
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t, et = gf.drawTime2(0.3, 0.3, r0)
+ t2 = gf.drawTime(0.3, r0)
+ et2 = gf.drawEventType(0.3, t2)
+ print '**************'
+ print 't',t, 't2', t2, 'et', et, 'et2', et2
+
+ self.failIf(t < 0.0 or t >= numpy.inf)
+ self.assertEqual(et, mod.PairEventKind.IV_REACTION)
+
+ self.assertAlmostEqual(t, t2)
+
+
+ def no_test_draw_time2_r0_equal_sigma_kf_large(self):
+ D = 1e-12
+ kf = 1e-5
+ sigma = 1e-8
+ a = 10e-7
+ r0 = sigma + 1e-12
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t, et = gf.drawTime2(0.5, 0.5, r0)
+ self.failIf(t < 0.0 or t >= numpy.inf)
+ '''
+
+
+ def test_drawR(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = 1e-3
+
+ r = gf.drawR(0.5, t)
+ self.failIf(r < sigma or r > a)
+
+ r1 = gf.drawR(0.0, t)
+ r2 = gf.drawR(0.999999999999, t)
+
+ self.failIf(r1 < sigma or r1 > a)
+ self.failIf(r2 < sigma or r2 > a)
+
+ self.assertAlmostEqual(r1, sigma)
+ self.assertAlmostEqual(r2, a)
+
+
+ def test_drawR_zerot(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = 0.0
+
+ r = gf.drawR(0.5, t)
+ self.assertEqual(r0, r)
+
+
+ def test_drawR_r0_equal_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = sigma
+
+ t = 1e-3
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ r = gf.drawR(0.5, t)
+ self.failIf(r < sigma or r > a)
+
+ def test_drawR_squeezed(self):
+
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1.01e-8
+
+ t = 1e-6
+ r0 = 1.005e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ r = gf.drawR(0.5, t)
+ self.failIf(r < sigma or r > a)
+
+ # near s
+ r = 1.0001e-8
+ r0 = 1.0001e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ r = gf.drawR(0.5, t)
+ self.failIf(r < sigma or r > a)
+
+ # near a
+ r = 1.0099e-8
+ r0 = 1.0099e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ r = gf.drawR(0.5, t)
+ self.failIf(r < sigma or r > a)
+
+
+ def test_draw_theta(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = gf.drawTime(0.5)
+ event_type = gf.drawEventType(0.5, t)
+ r = gf.drawR(0.5, t)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ theta = gf.drawTheta(0.0, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ theta = gf.drawTheta(0.999999, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_draw_theta_zerot(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r = 5e-8
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = 0.0
+ theta = gf.drawTheta(0.5, r0, t)
+ self.assertEqual(0.0, theta)
+
+ def test_draw_theta_smallt(self):
+
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r = 2e-8
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ t = 1e-7 # well this is not *very* small..
+ theta = gf.drawTheta(0.5, r, t)
+
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_draw_theta_squeezed(self):
+
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1.001e-8
+
+ t = 1e-8
+ r = 1.0001e-8
+ r0 = 1.0001e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ # near s
+ r = 1.00001e-8
+ r0 = 1.00001e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ # near a
+ r = 1.00099e-8
+ r0 = 1.00099e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_ip_theta_squeezed(self):
+
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1.001e-8
+
+ t = 1e-10
+ r = 1.00099e-8
+ r0 = 1.00099e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ ip = gf.ip_theta(1, r, t)
+
+ r = 1.0000001e-8
+ r0 = 1.0000001e-8
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ ip = gf.ip_theta(1, r, t)
+
+
+ def test_draw_theta_r0_equal_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = sigma
+
+ t = 1e-3
+ r = r0
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ def test_draw_theta_r_equal_a(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 9e-8
+
+ t = 1e-3
+ r = a
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ def test_draw_theta_regression1(self):
+ r0 = 1.0206416181e-07
+ t = 4.41358538629e-08
+ D = 4e-11
+ sigma = 1e-07
+ a = 1.05134e-07
+ kf = 0 # h = 0
+
+ r = 1.03421535312e-07
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_draw_theta_regression2(self):
+
+ r0 = 5.50265e-09
+
+ rnd=0.749325
+ dt=1.43732e-06
+ r=6.9928e-09
+ D = 2e-12
+ sigma = 5e-09
+ a = 1.16464e-08
+ kf = 0
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ theta = gf.drawTheta(rnd, r, dt)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_alpha0(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ maxerror = 0.0
+
+ for i in range(100):
+ alpha = gf.alpha0_i(i)
+ error = abs(gf.f_alpha0(alpha) / alpha)
+ #print error/alpha, gf.f_alpha0(alpha*1.1)/alpha
+ maxerror = max(error, maxerror)
+
+ self.failIf(abs(maxerror) > 1e-10)
+
+ def test_psurvival_is_pleaves_plus_pleavea(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-5
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ surv = gf.p_survival(t)
+ pleaves = gf.p_leaves(t)
+ pleavea = gf.p_leavea(t)
+ #print 'pll', surv, pleaves, pleavea
+ self.failIf(surv <= 0.0)
+ self.failIf(pleavea <= 0.0 or pleaves <= 0.0)
+ self.assertAlmostEqual(surv, pleaves + pleavea)
+
+
+ def test_dpsurvival_is_leaves_plus_leavea(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-13
+
+ t = 1e-3
+ r0 = 2e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ dsurv = gf.dp_survival(t)
+ leaves = gf.leaves(t) * 4.0 * numpy.pi * sigma * sigma
+ leavea = gf.leavea(t) * 4.0 * numpy.pi * a * a
+ #print 'll', leavea, leaves, dsurv
+ self.assertNotEqual(0.0, dsurv)
+ self.assertAlmostEqual(dsurv, leaves + leavea)
+
+
+ def test_psurvival_smallt(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-4
+ r0 = 2e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ for i in range(5):
+ psurv = gf.p_survival(t)
+ pleaves = gf.p_leaves(t)
+ pleavea = gf.p_leavea(t)
+ self.assertNotEqual(0.0, psurv)
+ self.assertAlmostEqual(pleaves + pleavea, psurv)
+ t *= .1
+
+
+ def test_p_int_r(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-3
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ r = r0
+ pintr = gf.p_int_r(r, t)
+
+ self.failIf(pintr < 0.0 or pintr > 1.0, 'pintr %f' % pintr)
+
+
+ def test_p_int_r_at_a_is_p_survival(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-3
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ r = r0
+
+ pintr = gf.p_int_r(a, t)
+ psurv = gf.p_survival(t)
+ self.assertAlmostEqual(pintr, psurv)
+
+ def test_p_int_r_at_s_is_zero(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-3
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ pintr = gf.p_int_r(gf.getSigma(), t)
+ self.assertEqual(0.0, pintr)
+
+ def test_p_int_r_never_decrease(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = sigma
+
+ a = 3e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ psurv = gf.p_survival(t)
+
+ pintr_prev = 0.0
+ resolution = 500
+ for i in range(resolution):
+ r = i * (a-sigma) / resolution + sigma
+ pintr = gf.p_int_r(r, t)
+ #print r, pintr, psurv
+ self.failIf(pintr > psurv)
+ self.failIf(pintr < pintr_prev)
+ pintr_prev = pintr
+
+
+ def test_ip_theta_is_int_p_theta(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-10
+
+ t = 1e-2 #FIXME: smaller t should be fine
+ r0 = 5e-8
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ r = r0
+
+ ip = gf.ip_theta(0.0, r, t)
+ self.assertEqual(0.0, ip)
+
+ resolution = 10
+ for i in range(1, resolution):
+ theta = i * numpy.pi / resolution
+ ip = gf.ip_theta(theta, r, t)
+ result = scipy.integrate.quad(gf.p_theta, 0.0, theta,
+ args=(r, t))
+ np = result[0]
+ self.assertAlmostEqual(0.0, (np-ip)/ip, 5)
+
+
+ def test_ip_theta_pi_is_p_0(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-5
+ r0 = 5e-8
+ r = r0
+
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ ip = gf.ip_theta(numpy.pi, r, t)
+ p0 = gf.p_0(t, r) * 2
+
+ self.assertNotEqual(0.0, ip)
+ self.assertAlmostEqual(1.0, ip/p0, 5)
+
+ def test_p_theta_never_negative(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = 5e-8
+ r = r0
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ pint = gf.ip_theta(numpy.pi, r, t)
+
+ pmin = 0.0
+ resolution = 50
+ for i in range(resolution):
+ theta = i * numpy.pi / resolution
+ p = gf.p_theta(theta, r, t) / pint / resolution
+ pmin = min(pmin, p)
+ #print 'theta: ', theta, '\tp: ', p
+
+ self.failIf(pmin < 0.0, 'Negative p_theta; t= %.16g, %s'
+ % (t, gf.dump()))
+
+
+ def test_ip_theta_never_decrease(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = 5e-8
+ r = r0
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ pint_prev = 0.0
+
+ resolution = 50
+ for i in range(resolution):
+ theta = i * numpy.pi / resolution
+ pint = gf.ip_theta(theta, r, t)
+ self.failIf(pint < pint_prev)
+ pint_prev = pint
+
+ def test_int_dp_theta_at_a_is_leavea(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ # smaller t causes problem
+ t = 1e-4
+ r0 = 9e-8
+ a = 1e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ leavea = gf.leavea(t) * numpy.pi * a * a * 2
+ iptheta = gf.idp_theta(numpy.pi, a, t) * numpy.pi * a * a
+
+ self.assertAlmostEqual(leavea / iptheta, 1.0, 5) # SBG's accuracy
+
+'''
+ def test_p_theta_free_is_p_theta_smallt(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-7
+ r0 = 5e-7
+ r = 5e-7
+ a = 1e-6
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+
+ resolution = 20
+ for i in range(1, resolution):
+ theta = i * numpy.pi / resolution
+
+ pfree = mod.p_theta_free(theta, r, r0, t, D)
+ p = gf.p_theta(theta, r, t)* 4 * numpy.pi * r * r
+ print pfree, p
+
+ self.assertAlmostEqual(0.0, (pfree - p)/pfree)
+'''
+
+'''
+ def test_alphan(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-18
+
+ a = 2e-7
+
+ gf = mod.GreensFunction3DRadAbs(D, kf, r0, sigma, a)
+ maxerror = 0
+
+ for n in range(100):
+ for i in range(1000):
+ alpha = gf.alpha_i(n, i)
+ error = abs(gf.f_alpha0(alpha))
+ maxerror = max(error, maxerror)
+
+ self.failIf(abs(maxerror) > 1e-8)
+'''
+
+
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction3DRadInf_test.py b/ecell4/egfrd/legacy/test/GreensFunction3DRadInf_test.py
new file mode 100755
index 0000000..8f10361
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction3DRadInf_test.py
@@ -0,0 +1,424 @@
+#!/usr/bin/env python
+
+__author__ = 'Koichi Takahashi <shafi at e-cell.org>'
+__license__ = 'GPL'
+__copyright__ = 'Copyright The Molecular Sciences Institute 2006-2008'
+
+
+import unittest
+
+import _greens_functions as mod
+
+import math
+import numpy
+
+
+class GreensFunction3DRadInfTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ D = 1e-12
+ kf = 1e8
+ sigma = 1e-8
+ a = 1e-7
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+ self.failIf(gf == None)
+
+
+ def test_draw_time(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ t = gf.drawTime(0.5)
+ self.failIf(t <= 0.0)
+
+ t = gf.drawTime(0.0)
+ self.failIf(t < 0.0)
+
+ t = gf.drawTime(0.9999999)
+ self.failIf(t <= 0.0)
+
+
+ def test_draw_time_r0_equal_sigma_kf_zero(self):
+ D = 1e-12
+ kf = 0.0 # note this
+ sigma = 1e-8
+ r0 = sigma
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ t = gf.drawTime(0.5)
+ self.failIf(t < 0.0)
+
+ def test_drawR(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ t = 1e-3
+
+ r = gf.drawR(0.5, t)
+ self.failIf(r < sigma)
+
+ r1 = gf.drawR(0.0, t)
+ r2 = gf.drawR(0.9999999, t)
+
+ self.failIf(r1 < sigma)
+ self.failIf(r2 < sigma)
+
+ self.failIf(abs(r1 - sigma) > 1e-15)
+
+
+ def test_drawR_zerot(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ t = 0.0
+
+ r = gf.drawR(0.5, t)
+ self.assertEqual(r0, r)
+
+ def test_drawR_smallt(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r0 = 1.000001e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ t = 1e-12
+
+ r = gf.drawR(0.5, t)
+
+ self.failIf(r < sigma)
+
+
+
+ def test_drawR_r0_equal_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r0 = sigma
+
+ t = 1e-5
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ r = gf.drawR(0.5, t)
+ self.failIf(r < sigma)
+
+
+ def test_draw_theta(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r0 = 2e-8
+ t = 1e-3
+ r = 2.1e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ theta = gf.drawTheta(0.0, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ theta = gf.drawTheta(0.9999999, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ '''
+ def test_draw_theta2(self):
+ D = 2e-12
+ kf = 0
+ sigma = 5e-9
+ r0 = 5.064e-9
+ r = 5.05e-9
+ t = 1e-9
+
+ gf = mod.GreensFunction3DRadInf(D, kf, sigma)
+
+ theta = gf.drawTheta(0.5, r, r0, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ #theta = gf.drawTheta(0.0, r, r0, t)
+ #self.failIf(theta < 0.0 or theta > numpy.pi)
+ #theta = gf.drawTheta(0.9999999, r, r0, t)
+ #self.failIf(theta < 0.0 or theta > numpy.pi)
+'''
+
+
+ def test_draw_theta_zerot(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r = 5e-8
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ t = 0.0
+ theta = gf.drawTheta(0.5, r0, t)
+ self.assertEqual(0.0, theta)
+
+ def test_draw_theta_smallt(self):
+
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+
+ t = 1e-11
+
+ disp = 3 * math.sqrt(6 * D * t)
+
+ r = sigma + disp + disp
+ r0 = sigma + disp
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+ theta = gf.drawTheta(0.5, r, t)
+
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_draw_theta_r0_equal_sigma(self):
+ D = 1e-12
+ kf = 1e-8
+ sigma = 1e-8
+ r0 = sigma
+
+ t = 1e-3
+ r = r0
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ def test_p_int_r_at_s_is_zero(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-3
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ pintr = gf.p_int_r(sigma, t)
+ self.assertEqual(0.0, pintr)
+
+ def test_p_int_r0_at_s_zerot_is_zero(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 0
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ pintr = gf.p_int_r(sigma, t)
+
+ self.assertEqual(0.0, pintr)
+
+
+ def test_p_int_r_large_is_p_survival(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-3
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ pintr = gf.p_int_r(sigma * 1e8, t)
+ psurv = gf.p_survival(t)
+
+ self.assertAlmostEqual(psurv, pintr)
+
+
+ def test_ip_theta_is_int_p_theta(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-9
+
+ t = 1e-4
+ r0 = sigma*1.1
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+ r = r0
+
+ ip = gf.ip_theta(0.0, r, t)
+ self.assertEqual(0.0, ip)
+
+ resolution = 10
+ for i in range(1, resolution):
+ theta = i * numpy.pi / resolution
+ ip = gf.ip_theta(theta, r, t)
+ result = scipy.integrate.quad(gf.p_theta, 0.0, theta,
+ args=(r, t))
+ np = result[0]
+ #print 'theta, np, ip', theta, np, ip
+ self.assertAlmostEqual(0.0, (np-ip)/ip)
+
+
+ def test_ip_theta_r0_is_sigma(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ t = 1e-3
+ r0 = sigma
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+ r = 1.1 * r0
+
+ ip = gf.ip_theta(0.0, r, t)
+ self.assertEqual(0.0, ip)
+
+ ip = gf.ip_theta(numpy.pi, r, t)
+ #print 'ip', ip
+ #self.assertEqual(0.0, ip)
+
+
+ def test_ip_theta_pi_is_p_irr(self):
+
+ D = 1e-12
+ sigma = 1e-8
+
+ kf = 0
+
+ t = 1e-3
+ r0 = 1.1e-8
+ r = r0
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ ip = gf.ip_theta(numpy.pi, r, t) * (2 * numpy.pi * r * r)
+ pirr = mod.p_irr(r, t, r0, kf, D, sigma)
+ pcorr = gf.ip_corr(numpy.pi, r, t) * (2 * numpy.pi * r * r)
+ pfree = gf.ip_free(numpy.pi, r, t) * (2 * numpy.pi * r * r)
+
+ self.assertNotAlmostEqual(pirr, pfree, 6,
+ 'pcorr estimated to be too small.' + \
+ ' test may not be valid.')
+
+ #print 'PP', pirr, ip, pcorr, pfree
+
+ self.assertNotEqual(0.0, ip)
+ self.assertAlmostEqual(ip/pirr, 1)
+
+ def test_ip_theta_pi_at_sigma_is_p_irr(self):
+
+ import math
+
+ D = 1e-12
+ sigma = 1e-8
+
+ kf = 0
+
+ t = 1e-5
+ r0 = sigma
+ r = r0 + math.sqrt(6 * D * t)
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ ip = gf.ip_theta(numpy.pi, r, t) * (2 * numpy.pi * r * r)
+ pirr = mod.p_irr(r, t, r0, kf, D, sigma)
+ pcorr = gf.ip_corr(numpy.pi, r, t) * (2 * numpy.pi * r * r)
+ pfree = gf.ip_free(numpy.pi, r, t) * (2 * numpy.pi * r * r)
+
+ self.assertNotAlmostEqual(pirr, pfree, 7,
+ 'pcorr estimated to be too small.' + \
+ ' test may not be valid.')
+
+ #print 'PP', pirr, ip, pcorr, pfree
+
+ self.assertNotEqual(0.0, ip)
+ self.assertAlmostEqual(ip/pirr, 1)
+
+
+
+ def test_p_theta_never_negative(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = 5e-8
+ r = r0
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ pint = gf.ip_theta(numpy.pi, r, t)
+
+ pmin = 0.0
+ resolution = 50
+ for i in range(resolution):
+ theta = i * numpy.pi / resolution
+ p = gf.p_theta(theta, r, t) / pint / resolution
+ pmin = min(pmin, p)
+ #print 'theta: ', theta, '\tp: ', p
+
+ self.failIf(pmin < 0.0, 'Negative p_theta; t= %.16g, %s'
+ % (t, gf.dump()))
+
+
+ def test_ip_theta_never_decrease(self):
+
+ D = 1e-12
+ sigma = 1e-8
+ kf = 1e-8
+
+ # smaller t causes problem
+ t = 1e-3
+ r0 = 5e-8
+ r = r0
+
+ gf = mod.GreensFunction3DRadInf(D, kf, r0, sigma)
+
+ pint_prev = 0.0
+
+ resolution = 50
+ for i in range(resolution):
+ theta = i * numpy.pi / resolution
+ pint = gf.ip_theta(theta, r, t)
+ #print pint
+ self.failIf(pint < pint_prev)
+ pint_prev = pint
+
+
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction3DSym_test.py b/ecell4/egfrd/legacy/test/GreensFunction3DSym_test.py
new file mode 100755
index 0000000..e4a94fb
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction3DSym_test.py
@@ -0,0 +1,99 @@
+#!/usr/bin/env python
+
+__author__ = 'Koichi Takahashi <shafi at e-cell.org>'
+__license__ = 'GPL'
+__copyright__ = 'Copyright The Molecular Sciences Institute 2006-2007'
+
+
+import unittest
+
+import _greens_functions as mod
+
+import numpy
+
+
+class GreensFunction3DSymTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ D = 1e-12
+
+ gf = mod.GreensFunction3DSym(D)
+ self.failIf(gf == None)
+
+ def test_drawR(self):
+ D = 1e-12
+
+ gf = mod.GreensFunction3DSym(D)
+
+ t = 1e-3
+
+ r = gf.drawR(0.5, t)
+ self.failIf(r < 0.0)
+
+ r = gf.drawR(0.0, t)
+ self.failIf(r < 0.0)
+
+ r = gf.drawR(1.0, t)
+ self.failIf(r < 0.0)
+
+ def test_drawR_zerot_is_zero(self):
+
+ D = 1e-12
+
+ gf = mod.GreensFunction3DSym(D)
+
+ t = 0.0
+
+ r = gf.drawR(0.5, t)
+ self.assertEqual(0.0, r)
+
+ r = gf.drawR(0.0, t)
+ self.assertEqual(0.0, r)
+
+ r = gf.drawR(1.0, t)
+ self.assertEqual(0.0, r)
+
+
+ def no_test_ip_r_infinity_is_one(self):
+
+ D = 1e-12
+
+ t = 1e-5
+ r = 2.5e-8
+
+ gf = mod.GreensFunction3DSym(D)
+ ip = gf.ip_r(numpy.inf, t)
+ self.assertEqual(1.0, ip)
+
+ def test_int_p_r_is_ip_r(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+ t = 1e-5
+
+ gf = mod.GreensFunction3DSym(D)
+
+ ip = gf.ip_r(0.0, t)
+ self.assertEqual(0.0, ip)
+
+ maxr = 5e-8
+
+ resolution = 20
+ for i in range(1, resolution):
+ r = i * maxr / resolution
+ ip = gf.ip_r(r, t)
+ result = scipy.integrate.quad(gf.p_r, 0.0, r,
+ args=(t, ))
+ np = result[0]
+ self.assertAlmostEqual(0.0, (np-ip)/ip)
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/GreensFunction3D_test.py b/ecell4/egfrd/legacy/test/GreensFunction3D_test.py
new file mode 100755
index 0000000..39846bd
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/GreensFunction3D_test.py
@@ -0,0 +1,203 @@
+#!/usr/bin/env python
+
+__author__ = 'Koichi Takahashi <shafi at e-cell.org>'
+__license__ = 'GPL'
+__copyright__ = 'Copyright The Molecular Sciences Institute 2006-2007'
+
+
+import unittest
+
+import _greens_functions as mod
+
+import numpy
+
+
+class GreensFunction3DTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ D = 1e-12
+ r0 = 5e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+ self.failIf(gf == None)
+
+ def test_drawR(self):
+ D = 1e-12
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ t = 1e-3
+
+ r = gf.drawR(0.5, t)
+ self.failIf(r < 0.0)
+
+ r = gf.drawR(0.0, t)
+ self.failIf(r < 0.0)
+
+ r = gf.drawR(1.0, t)
+ self.failIf(r < 0.0)
+
+ def test_drawR_zerot_is_r0(self):
+ D = 1e-12
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ t = 0.0
+
+ r = gf.drawR(0.5, t)
+ self.assertEqual(r, r0)
+
+ r = gf.drawR(0.0, t)
+ self.assertEqual(r, r0)
+
+ r = gf.drawR(1.0, t)
+ self.assertEqual(r, r0)
+
+ def test_drawR_smallt(self):
+ D = 1e-12
+ r0 = 2e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ t = 1e-4
+
+ while t > 1e-60:
+ r = gf.drawR(0.5, t)
+ self.failIf(r < 0.0)
+ r = gf.drawR(0.0, t)
+ self.failIf(r < 0.0)
+ r = gf.drawR(1.0, t)
+ self.failIf(r < 0.0)
+ r = gf.drawR(1e-2, t)
+ self.failIf(r < 0.0)
+
+ t *= 1e-3
+
+
+
+ def test_draw_theta(self):
+ D = 1e-12
+ r0 = 5e-8
+ t = 1e-4
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ #r = gf.drawR(0.5, r0, t)
+ r = r0
+
+ theta = gf.drawTheta(0.5, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ theta = gf.drawTheta(0.0, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+ # rnd=1.0 fails on x87. it's not a big problem, but
+ # need to look at it later.
+ theta = gf.drawTheta(0.999999, r, t)
+ self.failIf(theta < 0.0 or theta > numpy.pi)
+
+
+ def test_ip_r_infinity_is_one(self):
+
+ D = 1e-12
+
+ t = 1e-5
+ r0 = 5e-8
+ r = 2.5e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ ip = gf.ip_r(numpy.inf, t)
+ self.assertEqual(1.0, ip)
+
+
+ def test_int_p_r_is_ip_r(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+
+ t = 1e-5
+ r0 = 5e-8
+ r = 2.5e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ ip = gf.ip_r(0.0, t)
+ self.assertEqual(0.0, ip)
+
+ maxr = 1e-6
+
+ resolution = 20
+ for i in range(1, resolution):
+ r = i * maxr / resolution
+ ip = gf.ip_r(r, t)
+ result = scipy.integrate.quad(gf.p_r, 0.0, r,
+ args=(t, ))
+ np = result[0]
+ self.assertAlmostEqual(0.0, (np-ip)/ip)
+
+
+ def test_int_p_theta_is_p_r(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+
+ t = 1e-5
+ r0 = 5e-8
+ r = 2.5e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ ip = gf.ip_theta(numpy.pi, r, t)
+ result = scipy.integrate.quad(gf.p_theta, 0.0, numpy.pi,
+ args=(r, t))
+ np = result[0]
+
+ pr = gf.p_r(r, t) / (2 * numpy.pi * r * r)
+
+ self.assertAlmostEqual(0.0, (pr-ip)/pr)
+ self.assertAlmostEqual(0.0, (pr-np)/pr)
+
+
+
+
+
+ def test_int_p_theta_is_ip_theta(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+
+ t = 1e-3
+ r0 = 5e-8
+ r = 2.5e-8
+
+ gf = mod.GreensFunction3D(D, r0)
+
+ ip = gf.ip_theta(0.0, r, t)
+ self.assertEqual(0.0, ip)
+
+ resolution = 20
+ for i in range(1, resolution):
+ theta = i * numpy.pi / resolution
+ ip = gf.ip_theta(theta, r, t)
+ result = scipy.integrate.quad(gf.p_theta, 0.0, theta,
+ args=(r, t))
+ np = result[0]
+ self.assertAlmostEqual(0.0, (np-ip)/ip)
+
+
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/Makefile.am b/ecell4/egfrd/legacy/test/Makefile.am
new file mode 100644
index 0000000..fa534d9
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/Makefile.am
@@ -0,0 +1,134 @@
+PYTHON = @PYTHON@
+#PYTHONPATH = $(PYTHONPATH):$(top_srcdir)
+
+CPP_TESTS =\
+DynamicPriorityQueue_test\
+SphericalBesselGenerator_test\
+array_helper_test\
+filters_test\
+MatrixSpace_test\
+MatrixSpaceWithCylinders_test\
+World_test\
+model_test\
+Vector3_test\
+BDPropagator_test\
+range_support_test\
+py_range_converters_test \
+linear_algebra_test\
+geometry_test\
+StructureUtils_test\
+sorted_list_test\
+pointer_as_ref_test\
+EGFRDSimulator_test
+
+PYTHON_TESTS = \
+ BDSimulator_test.py \
+ CylindricalShellContainer_test.py \
+ EGFRDSimulator_test.py \
+ EventScheduler_test.py \
+ GreensFunction3DRadAbs_test.py \
+ GreensFunction3DRadInf_test.py \
+ GreensFunction3DAbs_test.py \
+ GreensFunction3DAbsSym_test.py \
+ GreensFunction3DSym_test.py \
+ GreensFunction3D_test.py \
+ Model_test.py \
+ NetworkRules_test.py \
+ NetworkRulesWrapper_test.py \
+ ReactionRule_test.py \
+ SphericalShellContainer_test.py \
+ freeFunctions_test.py \
+ CylindricalSurface_test.py \
+ PlanarSurface_test.py \
+ utils_test.py \
+ ReactionRecord_test.py
+
+#GreensFunction1DAbsAbs_test.py \
+#GreensFunction1DRadAbs_test.py
+
+TESTS = $(CPP_TESTS) $(PYTHON_TESTS)
+
+TESTS_ENVIRONMENT = PYTHONPATH=$(top_srcdir)
+
+
+EXTRA_DIST=\
+AllTests.cpp\
+DynamicPriorityQueue_test.cpp\
+array_helper_test.cpp\
+filters_test.cpp\
+MatrixSpace_test.cpp\
+alltests.py\
+utils_test.py\
+freeFunctions_test.py\
+EventScheduler_test.py\
+GreensFunction1DAbsAbs_test.py\
+GreensFunction1DRadAbs_test.py\
+GreensFunction3DSym_test.py\
+GreensFunction3D_test.py\
+GreensFunction3DRadInf_test.py\
+GreensFunction3DAbsSym_test.py\
+GreensFunction3DRadAbs_test.py\
+EGFRDSimulator_test.py\
+SphericalShellContainer_test.py\
+CylindricalShellContainer_test.py\
+CylindricalSurface_test.py \
+PlanarSurface_test.py \
+Model_test.py\
+NetworkRules_test.py\
+ReactionRule_test.py\
+ReactionRecord_test.py
+
+#%.py:
+# $(TESTS_ENVIRONMENT) $(PYTHON) $<
+
+INCLUDES = -I$(top_srcdir) $(PYTHON_INCLUDES)
+AM_CXXFLAGS = @CXXFLAGS@ @GSL_CFLAGS@ -Wall -g
+
+check_PROGRAMS = $(CPP_TESTS)
+
+DynamicPriorityQueue_test_SOURCES = \
+DynamicPriorityQueue_test.cpp
+
+SphericalBesselGenerator_test_LDADD = $(GSL_LIBS)
+SphericalBesselGenerator_test_SOURCES = \
+SphericalBesselGenerator_test.cpp ../SphericalBesselGenerator.cpp
+
+array_helper_test_SOURCES = array_helper_test.cpp
+
+filters_test_SOURCES = filters_test.cpp
+
+MatrixSpace_test_SOURCES = MatrixSpace_test.cpp
+MatrixSpace_test_LDADD = $(GSL_LIBS)
+
+MatrixSpaceWithCylinders_test_SOURCES = MatrixSpaceWithCylinders_test.cpp
+
+World_test_SOURCES = World_test.cpp
+
+model_test_SOURCES = model_test.cpp ../Model.cpp ../NetworkRules.cpp ../BasicNetworkRulesImpl.cpp ../SpeciesType.cpp
+
+Vector3_test_SOURCES = Vector3_test.cpp ../Vector3.hpp
+
+BDPropagator_test_SOURCES = BDPropagator_test.cpp ../BasicNetworkRulesImpl.cpp ../NetworkRules.cpp ../Logger.cpp ../ConsoleAppender.cpp ../freeFunctions.cpp ../BDPropagator.hpp
+BDPropagator_test_LDADD = $(GSL_LIBS)
+
+range_support_test_SOURCES = range_support_test.cpp ../utils/range.hpp ../utils/range_support.hpp
+
+linear_algebra_test_SOURCES = linear_algebra_test.cpp ../linear_algebra.hpp
+
+geometry_test_SOURCES = geometry_test.cpp ../geometry.hpp
+
+StructureUtils_test_SOURCES = StructureUtils_test.cpp ../StructureUtils.hpp
+StructureUtils_test_LDADD = $(GSL_LIBS)
+py_range_converters_test_SOURCES = py_range_converters_test.cpp ../peer/range_converters.hpp
+
+pointer_as_ref_test_SOURCES = pointer_as_ref_test.cpp ../utils/pointer_as_ref.hpp
+
+EGFRDSimulator_test_SOURCES = EGFRDSimulator_test.cpp ../EGFRDSimulator.hpp ../Model.cpp ../NetworkRules.cpp ../BasicNetworkRulesImpl.cpp ../SpeciesType.cpp ../freeFunctions.cpp ../Logger.cpp ../ConsoleAppender.cpp ../GreensFunction3D.cpp ../GreensFunction3DAbs.cpp ../GreensFunction3DAbsSym.cpp ../GreensFunction3DRadAbs.cpp ../GreensFunction3DRadAbsBase.cpp ../GreensFunction3DRadInf.cpp ../GreensFunction3DSym.cpp ../SphericalBesselGenerator.cpp ../CylindricalBesselGenerator.cpp ../funcSu [...]
+EGFRDSimulator_test_LIBS = -l at BOOST_REGEX_LIBNAME@ -l at BOOST_DATE_TIME_LIBNAME@
+EGFRDSimulator_test_CPPFLAGS = -DDEBUG
+
+EGFRDSimulator_test_LDADD = $(GSL_LIBS)
+
+sorted_list_test_SOURCES = sorted_list_test.cpp ../sorted_list.hpp
+sorted_list_test_LDADD = $(GSL_LIBS)
+
diff --git a/ecell4/egfrd/legacy/test/MatrixSpaceWithCylinders_test.cpp b/ecell4/egfrd/legacy/test/MatrixSpaceWithCylinders_test.cpp
new file mode 100644
index 0000000..e32c25f
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/MatrixSpaceWithCylinders_test.cpp
@@ -0,0 +1,141 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "MatrixSpaceWithCylinders_test"
+
+#include <functional>
+#include <iostream>
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+#include "Cylinder.hpp"
+#include "MatrixSpace.hpp"
+
+BOOST_AUTO_TEST_CASE(insert)
+{
+ typedef double length_type;
+ typedef int key_type;
+ typedef Cylinder<length_type> mapped_type;
+ typedef MatrixSpace<mapped_type, key_type> oc_type;
+ typedef oc_type::position_type pos;
+ oc_type oc(1000.0, 10);
+ BOOST_CHECK_CLOSE(100., oc.cell_size(), 0.001);
+ {
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ 0, oc_type::mapped_type(pos(500, 500, 500), 25, pos(0, 0, 1), 1000))));
+ BOOST_CHECK_EQUAL(true, ir.second); // Normal insert.
+ BOOST_CHECK(oc.end() != oc.find(0)); // Key 0 exists.
+ BOOST_CHECK(oc.end() == oc.find(1)); // Key 1 doesn't exist.
+ }
+ {
+ // Update.
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ 0, oc_type::mapped_type(pos(500, 500, 500), 25, pos(0, 0, 1), 1000))));
+ BOOST_CHECK_EQUAL(false, ir.second); // False: this was an update.
+ // ir.first is an iterator to the value you inserted. So accessing
+ // it's second element should return you the object.
+ BOOST_CHECK_EQUAL(oc_type::mapped_type(pos(500, 500, 500), 25, pos(0, 0, 1), 1000),
+ (*ir.first).second);
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+ }
+ {
+ // Another update.
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ 0, oc_type::mapped_type(pos(500, 500, 500), 25, pos(0, 0, 1), 1000))));
+ BOOST_CHECK_EQUAL(false, ir.second);
+ BOOST_CHECK_EQUAL(oc_type::mapped_type(pos(500, 500, 500), 25, pos(0, 0, 1), 1000),
+ (*ir.first).second);
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+ }
+}
+
+template<typename Toc_>
+struct collector
+{
+ void operator()(typename Toc_::iterator i,
+ const typename Toc_::position_type& pos_off)
+ {
+ result.insert((*i).first);
+ }
+
+ std::set<typename Toc_::key_type> result;
+};
+
+template<typename Toc_>
+struct collector2
+{
+ void operator()(typename Toc_::iterator i,
+ const typename Toc_::position_type& pos_off)
+ {
+ result.insert((*i).first);
+ }
+ std::set<typename Toc_::key_type> result;
+};
+
+BOOST_AUTO_TEST_CASE(each_neighbor)
+{
+ typedef double length_type;
+ typedef int key_type;
+ typedef Cylinder<length_type> mapped_type;
+ typedef MatrixSpace<mapped_type, key_type> oc_type;
+ typedef oc_type::position_type pos;
+ oc_type oc(1000., 10);
+ BOOST_CHECK_CLOSE(100., oc.cell_size(), 0.001);
+
+ // Insert value 0.
+ oc.update(std::make_pair(0, oc_type::mapped_type(pos(500, 500, 0), 25, pos(0,0,1), 50)));
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+
+ {
+ collector<oc_type> col;
+ // Should return value 0.
+ oc.each_neighbor(oc.index(pos(500, 500, 100)), col);
+ BOOST_CHECK_EQUAL(col.result.size(), 1);
+ BOOST_CHECK(col.result.find(0) != col.result.end());
+ }
+
+ {
+ collector<oc_type> col;
+ // No periodic boundary condition. Should return no values.
+ // Behaviour is unspecified for values at the boundary or out of the
+ // MatrixSpace (x,y,z >= 1000).
+ oc.each_neighbor(oc.index(pos(500, 500, 900)), col);
+ BOOST_CHECK_EQUAL(col.result.size(), 0);
+ }
+
+ {
+ collector2<oc_type> col2;
+ // Periodic boundary condition. Should return element 0 after applying
+ // periodic boundary condition in z (add 1000 to z coordinate of the
+ // origin of the cylinder to be in the same neighbourhood as reference
+ // point), so: (0,0,1000).
+ oc.each_neighbor_cyclic(oc.index(pos(500, 500, 900)), col2);
+ BOOST_CHECK_EQUAL(col2.result.size(), 1);
+ BOOST_CHECK(col2.result.find(0) != col2.result.end());
+ }
+
+ // Insert value 1.
+ oc.update(std::make_pair(1, oc_type::mapped_type(pos(500, 500, 900), 25, pos(0,0,1), 50)));
+ {
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() != oc.find(1));
+ BOOST_CHECK(oc.end() == oc.find(2));
+ }
+
+ {
+ collector2<oc_type> col2;
+ // Periodic boundary condition. Should return element 0 (0, 0, 0) and
+ // element 1 (0,0,-1000).
+ oc.each_neighbor_cyclic(oc.index(pos(500, 500, 0)), col2);
+ BOOST_CHECK_EQUAL(col2.result.size(), 2);
+ BOOST_CHECK(col2.result.find(0) != col2.result.end());
+ BOOST_CHECK(col2.result.find(1) != col2.result.end());
+ }
+}
+
diff --git a/ecell4/egfrd/legacy/test/MatrixSpace_test.cpp b/ecell4/egfrd/legacy/test/MatrixSpace_test.cpp
new file mode 100644
index 0000000..0e48300
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/MatrixSpace_test.cpp
@@ -0,0 +1,400 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "MatrixSpace_test"
+
+#include <functional>
+#include <iostream>
+#include <cmath>
+#include <set>
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+#include "Sphere.hpp"
+#include "MatrixSpace.hpp"
+#include "utils/random.hpp"
+#include "GSLRandomNumberGenerator.hpp"
+
+BOOST_AUTO_TEST_CASE(sized)
+{
+ typedef MatrixSpace<Sphere<double>, int> oc_type;
+ typedef oc_type::position_type pos;
+ BOOST_CHECK((is_sized<oc_type>::value));
+ oc_type oc(1.0, 10);
+ BOOST_CHECK_EQUAL(size(oc), 0);
+ oc.update(std::make_pair(0, Sphere<double>(pos(0.2, 0.6, 0.4), 0.05)));
+ BOOST_CHECK_EQUAL(size(oc), 1);
+ oc.update(std::make_pair(1, Sphere<double>(pos(0.2, 0.6, 0.4), 0.05)));
+ BOOST_CHECK_EQUAL(size(oc), 2);
+ oc.update(std::make_pair(1, Sphere<double>(pos(0.1, 0.2, 0.3), 0.05)));
+ BOOST_CHECK_EQUAL(size(oc), 2);
+}
+
+BOOST_AUTO_TEST_CASE(update)
+{
+ typedef MatrixSpace<Sphere<double>, int> oc_type;
+ typedef oc_type::position_type pos;
+ oc_type oc(1.0, 10);
+ BOOST_CHECK_CLOSE(0.1, oc.cell_size(), 0.001);
+
+ {
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ 0, oc_type::mapped_type(pos(0.2, 0.6, 0.4), 0.05))));
+ BOOST_CHECK_EQUAL(true, ir.second);
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+ }
+ {
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ 0, oc_type::mapped_type(pos(0.2, 0.65, 0.4), 0.05))));
+ BOOST_CHECK_EQUAL(false, ir.second);
+ BOOST_CHECK_EQUAL(oc_type::mapped_type(pos(0.2, 0.65, 0.4), 0.05),
+ (*ir.first).second);
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+ }
+ {
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ 0, oc_type::mapped_type(pos(0.2, 0.2, 0.4), 0.05))));
+ BOOST_CHECK_EQUAL(false, ir.second);
+ BOOST_CHECK_EQUAL(oc_type::mapped_type(pos(0.2, 0.2, 0.4), 0.05),
+ (*ir.first).second);
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+ }
+}
+
+BOOST_AUTO_TEST_CASE(erase)
+{
+ typedef MatrixSpace<Sphere<double>, int> oc_type;
+ typedef oc_type::position_type pos;
+
+ for (int i = 0; i < 500; ++i)
+ {
+ oc_type oc(1.0, 10);
+
+ if (i % 50 == 0)
+ {
+ std::cout << "*";
+ std::cout.flush();
+ }
+
+ for (int j = 0; j < i; ++j)
+ {
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j));
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ j, oc_type::mapped_type(pos(0.2 + 0.0001 * i, 0.6 + 0.0002 * i, 0.4), 0.001))));
+ BOOST_CHECK_EQUAL(true, ir.second);
+ for (int k = 0; k <= j; ++k)
+ BOOST_CHECK(oc.end() != oc.find(k));
+ BOOST_CHECK(oc.end() == oc.find(j + 1));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j + 1));
+ }
+ for (int j = i; --j >= 0;)
+ {
+ for (int k = 0; k <= j; ++k)
+ BOOST_CHECK(oc.end() != oc.find(k));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j + 1));
+ BOOST_CHECK(oc.erase(j));
+ BOOST_CHECK(oc.end() == oc.find(j));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j));
+ }
+ }
+
+ std::cout << std::endl;
+
+ for (int i = 0; i < 500; ++i)
+ {
+ oc_type oc(1.0, 10);
+
+ if (i % 50 == 0)
+ {
+ std::cout << "*";
+ std::cout.flush();
+ }
+
+ for (int j = 0; j < i; ++j)
+ {
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j));
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ j, oc_type::mapped_type(pos(0.2 + 0.0001 * i, 0.6 + 0.0002 * i, 0.4), 0.001))));
+ BOOST_CHECK_EQUAL(true, ir.second);
+ for (int k = 0; k <= j; ++k)
+ BOOST_CHECK(oc.end() != oc.find(k));
+ BOOST_CHECK(oc.end() == oc.find(j + 1));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j + 1));
+ }
+ for (int j = 0; j < i; ++j)
+ {
+ for (int k = j; k < i; ++k)
+ BOOST_CHECK(oc.end() != oc.find(k));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(i - j));
+ BOOST_CHECK(oc.erase(j));
+ BOOST_CHECK(oc.end() == oc.find(j));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(i - j - 1));
+ }
+ }
+
+ std::cout << std::endl;
+
+ for (int i = 0; i < 500; ++i)
+ {
+ oc_type oc(1.0, 10);
+ std::vector<int> id_list;
+
+ if (i % 50 == 0)
+ {
+ std::cout << "*";
+ std::cout.flush();
+ }
+
+ for (int j = 0; j < i; ++j)
+ {
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j));
+ std::pair<oc_type::iterator, bool> ir(
+ oc.update(std::make_pair(
+ j, oc_type::mapped_type(pos(0.2 + 0.0001 * i, 0.6 + 0.0002 * i, 0.4), 0.001))));
+ BOOST_CHECK_EQUAL(true, ir.second);
+ for (int k = 0; k <= j; ++k)
+ BOOST_CHECK(oc.end() != oc.find(k));
+ BOOST_CHECK(oc.end() == oc.find(j + 1));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(j + 1));
+ id_list.push_back(j);
+ }
+
+ GSLRandomNumberGenerator rng;
+ shuffle(rng, id_list);
+
+ for (int j = 0; j < i; ++j)
+ {
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(i - j));
+ for (int k = 0; k < j; ++k)
+ BOOST_CHECK(oc.end() == oc.find(id_list[k]));
+ for (int k = j; k < i; ++k)
+ BOOST_CHECK(oc.end() != oc.find(id_list[k]));
+ BOOST_CHECK(oc.erase(id_list[j]));
+ BOOST_CHECK(oc.size() == static_cast<oc_type::size_type>(i - j - 1));
+ }
+ }
+
+ std::cout << std::endl;
+}
+
+template<typename Toc_>
+struct collector
+{
+ collector(): result() {}
+
+ void operator()(typename Toc_::iterator i,
+ const typename Toc_::position_type&)
+ {
+ result.insert((*i).first);
+ }
+
+ std::set<typename Toc_::key_type> result;
+};
+
+template<typename Toc_>
+struct collector2
+{
+ void operator()(typename Toc_::iterator i,
+ const typename Toc_::position_type&)
+ {
+ result.insert((*i).first);
+ }
+
+ std::set<typename Toc_::key_type> result;
+};
+
+BOOST_AUTO_TEST_CASE(each_neighbor)
+{
+ typedef MatrixSpace<Sphere<double>, int> oc_type;
+ typedef oc_type::position_type pos;
+ oc_type oc(1.0, 10);
+ BOOST_CHECK_CLOSE(0.1, oc.cell_size(), 0.001);
+
+ oc.update(std::make_pair(0, oc_type::mapped_type(pos(0.2, 0.6, 0.4), 0.05)));
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+ oc.update(std::make_pair(1, oc_type::mapped_type(pos(0.2, 0.7, 0.5), 0.05)));
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() != oc.find(1));
+ BOOST_CHECK(oc.end() == oc.find(2));
+ oc.update(std::make_pair(2, oc_type::mapped_type(pos(0.9, 0.1, 0.4), 0.05)));
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() != oc.find(1));
+ BOOST_CHECK(oc.end() != oc.find(2));
+ BOOST_CHECK(oc.end() == oc.find(3));
+ oc.update(std::make_pair(3, oc_type::mapped_type(pos(0.9, 0.95, 0.4), 0.05)));
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() != oc.find(1));
+ BOOST_CHECK(oc.end() != oc.find(2));
+ BOOST_CHECK(oc.end() != oc.find(3));
+ BOOST_CHECK(oc.end() == oc.find(4));
+
+ {
+ collector<oc_type> col;
+ oc.each_neighbor(oc.index(pos(0.2, 0.6, 0.4)), col);
+ BOOST_CHECK_EQUAL(col.result.size(), 2);
+ BOOST_CHECK(col.result.find(0) != col.result.end());
+ BOOST_CHECK(col.result.find(1) != col.result.end());
+ }
+
+ {
+ collector<oc_type> col;
+ oc.each_neighbor(oc.index(pos(0.0, 0.1, 0.4)), col);
+ BOOST_CHECK_EQUAL(col.result.size(), 0);
+ }
+
+ {
+ collector2<oc_type> col2;
+ oc.each_neighbor_cyclic(oc.index(pos(0.0, 0.1, 0.4)), col2);
+ BOOST_CHECK_EQUAL(col2.result.size(), 1);
+ BOOST_CHECK(col2.result.find(2) != col2.result.end());
+ }
+ {
+ collector2<oc_type> col2;
+ oc.each_neighbor_cyclic(oc.index(pos(0.9, 0.0, 0.4)), col2);
+ BOOST_CHECK_EQUAL(col2.result.size(), 2);
+ BOOST_CHECK(col2.result.find(2) != col2.result.end());
+ BOOST_CHECK(col2.result.find(3) != col2.result.end());
+ }
+}
+
+BOOST_AUTO_TEST_CASE(reupdate)
+{
+ typedef MatrixSpace<Sphere<double>, int> oc_type;
+ typedef oc_type::position_type pos;
+ oc_type oc(1.0, 10);
+ BOOST_CHECK_CLOSE(0.1, oc.cell_size(), 0.001);
+
+ BOOST_CHECK(oc.update(std::make_pair(0, oc_type::mapped_type(pos(0.2, 0.6, 0.4), 0.05))).second);
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+
+ {
+ collector<oc_type> col;
+ oc.each_neighbor(oc.index(pos(0.2, 0.6, 0.4)), col);
+ BOOST_CHECK_EQUAL(col.result.size(), 1);
+ BOOST_CHECK(col.result.find(0) != col.result.end());
+ BOOST_CHECK(col.result.find(1) == col.result.end());
+ }
+
+ BOOST_CHECK(!oc.update(std::make_pair(0, oc_type::mapped_type(pos(0.13, 0.83, 0.43), 0.05))).second);
+ BOOST_CHECK(oc.end() != oc.find(0));
+ BOOST_CHECK(oc.end() == oc.find(1));
+
+ {
+ collector<oc_type> col;
+ oc.each_neighbor(oc.index(pos(0.25, 0.62, 0.43)), col);
+ BOOST_CHECK_EQUAL(col.result.size(), 0);
+ BOOST_CHECK(col.result.find(0) == col.result.end());
+ BOOST_CHECK(col.result.find(1) == col.result.end());
+ }
+
+ {
+ collector<oc_type> col;
+ oc.each_neighbor(oc.index(pos(0.23, 0.84, 0.45)), col);
+ BOOST_CHECK_EQUAL(col.result.size(), 1);
+ BOOST_CHECK(col.result.find(0) != col.result.end());
+ BOOST_CHECK(col.result.find(1) == col.result.end());
+ }
+}
+
+template<typename Toc_>
+struct collector3
+{
+ collector3(): count(0) {}
+
+ void operator()(typename Toc_::iterator i,
+ typename Toc_::position_type const&)
+ {
+ ++count;
+ }
+
+ int count;
+};
+
+template<typename Toc_>
+struct collector4
+{
+ collector4(): count(0) {}
+
+ void operator()(typename Toc_::iterator i,
+ typename Toc_::position_type const&)
+ {
+ ++count;
+ }
+
+ int count;
+};
+
+BOOST_AUTO_TEST_CASE(each_neighbor2)
+{
+ typedef MatrixSpace<Sphere<double>, int> oc_type;
+ typedef oc_type::position_type pos;
+
+ for (double r = 0.01; r < 0.1; r += 0.01)
+ {
+ std::cout << "*";
+ std::cout.flush();
+ for (double o = 0.0; o < 0.9; o += .001)
+ {
+ oc_type oc(1.0, 10);
+ BOOST_CHECK_CLOSE(0.1, oc.cell_size(), 0.001);
+
+ pos centre(o, o, o);
+
+ for (int i = 0; i < 100; ++i)
+ {
+ double t1(M_PI * 2 * (i % 10) / 10.), t2(M_PI * 2 * (i / 10) / 10.);
+ const double _x = cos(t1) * r;
+ const pos p(centre[0] + _x * cos(t2),
+ centre[1] + sin(t1) * r,
+ centre[2] + _x * sin(t2));
+ oc.update(std::make_pair(i, oc_type::mapped_type(p, r)));
+
+
+ collector3<oc_type> col;
+ oc.each_neighbor(oc.index(centre), col);
+ BOOST_CHECK_EQUAL(col.count, i + 1);
+ }
+ }
+ }
+ std::cout << std::endl;
+
+ for (double r = 0.01; r < 0.1; r += 0.01)
+ {
+ std::cout << "*";
+ std::cout.flush();
+ for (double o = 0.0; o < 0.9; o += .01)
+ {
+ oc_type oc(1.0, 10);
+ BOOST_CHECK_CLOSE(0.1, oc.cell_size(), 0.001);
+
+ pos centre(o, o, o);
+
+ for (int i = 0; i < 100; ++i)
+ {
+ double t1(M_PI * 2 * (i % 10) / 10.), t2(M_PI * 2 * (i / 10) / 10.);
+ const double _x = cos(t1) * r;
+ const pos p(centre[0] + _x * cos(t2),
+ centre[1] + sin(t1) * r,
+ centre[2] + _x * sin(t2));
+ oc.update(std::make_pair(i, oc_type::mapped_type(p, r)));
+
+
+ collector4<oc_type> col;
+ oc.each_neighbor_cyclic(oc.index(centre), col);
+ BOOST_CHECK_EQUAL(col.count, i + 1);
+ }
+ }
+ }
+ std::cout << std::endl;
+}
+
diff --git a/ecell4/egfrd/legacy/test/Model_test.py b/ecell4/egfrd/legacy/test/Model_test.py
new file mode 100755
index 0000000..6f48fec
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/Model_test.py
@@ -0,0 +1,38 @@
+#!/usr/bin/env python
+import _gfrd
+import unittest
+
+class ModelTestCase(unittest.TestCase):
+ def setUp(self):
+ self.m = _gfrd.Model()
+
+ def tearDown(self):
+ pass
+
+ def test_network_rules(self):
+ self.assertTrue(isinstance(self.m.network_rules, _gfrd.NetworkRules))
+
+ def test_add_species_type(self):
+ s1 = _gfrd.SpeciesType()
+ try:
+ s1.id
+ except _gfrd.IllegalState:
+ self.assertTrue(True)
+ except:
+ self.fail()
+
+ def test_get_species_type_by_id(self):
+ s1 = _gfrd.SpeciesType()
+ s2 = _gfrd.SpeciesType()
+ self.m.add_species_type(s1)
+ self.m.add_species_type(s2)
+ self.assertNotEqual(s1, s2)
+ self.assertNotEqual(s1.id, s2.id)
+ self.assertTrue(self.m.get_species_type_by_id(s1.id), s1)
+ self.assertTrue(self.m.get_species_type_by_id(s2.id), s2)
+ self.assertTrue(self.m.get_species_type_by_id(s1.id).id, s1.id)
+ self.assertTrue(self.m.get_species_type_by_id(s2.id).id, s2.id)
+
+if __name__ == "__main__":
+ unittest.main()
+
diff --git a/ecell4/egfrd/legacy/test/NetworkRulesWrapper_test.py b/ecell4/egfrd/legacy/test/NetworkRulesWrapper_test.py
new file mode 100755
index 0000000..2b0af08
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/NetworkRulesWrapper_test.py
@@ -0,0 +1,37 @@
+#!/usr/bin/env python
+import _gfrd
+import unittest
+
+class NetworkRulesWrapperTestCase(unittest.TestCase):
+ def setUp(self):
+ self.m = _gfrd.Model()
+ self.s1 = _gfrd.SpeciesType()
+ self.s1['radius'] = '0.1'
+ self.s1['D'] = '0.2'
+ self.m.add_species_type(self.s1)
+ self.s2 = _gfrd.SpeciesType()
+ self.s2['radius'] = '0.3'
+ self.s2['D'] = '0.4'
+ self.m.add_species_type(self.s2)
+ self.nr = _gfrd.NetworkRulesWrapper(self.m.network_rules)
+
+ def tearDown(self):
+ pass
+
+ def test(self):
+ rr = _gfrd.ReactionRule([self.s1], [self.s1, self.s2])
+ rr['k'] = '0.1'
+ self.m.network_rules.add_reaction_rule(rr)
+
+ rr = _gfrd.ReactionRule([self.s1, self.s2], [self.s1])
+ rr['k'] = '0.2'
+ self.m.network_rules.add_reaction_rule(rr)
+
+ rules = set(self.nr.query_reaction_rule(self.s1))
+ self.assertEqual(1, len(rules))
+ rules = set(self.nr.query_reaction_rule(self.s1, self.s2))
+ self.assertEqual(1, len(rules))
+
+if __name__ == "__main__":
+ unittest.main()
+
diff --git a/ecell4/egfrd/legacy/test/NetworkRules_test.py b/ecell4/egfrd/legacy/test/NetworkRules_test.py
new file mode 100755
index 0000000..c67e0fc
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/NetworkRules_test.py
@@ -0,0 +1,70 @@
+#!/usr/bin/env python
+import _gfrd
+import unittest
+
+class NetworkRulesTestCase(unittest.TestCase):
+ def setUp(self):
+ self.m = _gfrd.Model()
+ self.s1 = _gfrd.SpeciesType()
+ self.m.add_species_type(self.s1)
+ self.s2 = _gfrd.SpeciesType()
+ self.m.add_species_type(self.s2)
+
+ def tearDown(self):
+ pass
+
+ def test_add_reaction_rule(self):
+ self.m.network_rules.add_reaction_rule(
+ _gfrd.ReactionRule([self.s1], [self.s1, self.s2]))
+ self.assertTrue(True)
+
+ self.m.network_rules.add_reaction_rule(
+ _gfrd.ReactionRule([self.s2], [self.s1, self.s2]))
+ self.assertTrue(True)
+
+ self.assertRaises(_gfrd.AlreadyExists,
+ lambda: self.m.network_rules.add_reaction_rule(
+ _gfrd.ReactionRule([self.s1], [self.s1, self.s2])))
+
+ self.assertRaises(_gfrd.AlreadyExists,
+ lambda: self.m.network_rules.add_reaction_rule(
+ _gfrd.ReactionRule([self.s2], [self.s1, self.s2])))
+
+ def test_remove_reaction_rule_1(self):
+ # Start with None.
+ assert self.m.network_rules.query_reaction_rule(self.s1) == None
+
+ # Add 1.
+ rr = _gfrd.ReactionRule([self.s1], [self.s1, self.s2])
+ rr['k'] = '0.1'
+ self.m.network_rules.add_reaction_rule(rr)
+
+ rules = set(self.m.network_rules.query_reaction_rule(self.s1))
+ self.assertEqual(1, len(rules))
+
+ # Remove 1 to get 0.
+ self.m.network_rules.remove_reaction_rule(rr)
+ gen = self.m.network_rules.query_reaction_rule(self.s1)
+ assert len(set(gen)) == 0
+
+ def test_query_reaction_rule(self):
+ r1 = _gfrd.ReactionRule([self.s1], [self.s1, self.s2])
+ self.m.network_rules.add_reaction_rule(r1)
+ a = self.m.network_rules.query_reaction_rule(self.s1)
+ self.assertTrue(iter(a) != None)
+ a = list(a)
+ self.assertEqual(1, len(a))
+ self.assertTrue(r1 in a)
+
+ r2 = _gfrd.ReactionRule([self.s1], [self.s1])
+ self.m.network_rules.add_reaction_rule(r2)
+ a = self.m.network_rules.query_reaction_rule(self.s1)
+ self.assertTrue(iter(a) != None)
+ a = list(a)
+ self.assertEqual(2, len(a))
+ self.assertTrue(r1 in a)
+ self.assertTrue(r2 in a)
+
+if __name__ == "__main__":
+ unittest.main()
+
diff --git a/ecell4/egfrd/legacy/test/PlanarSurface_test.py b/ecell4/egfrd/legacy/test/PlanarSurface_test.py
new file mode 100755
index 0000000..b7a67ba
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/PlanarSurface_test.py
@@ -0,0 +1,58 @@
+#!/usr/bin/env python
+
+import unittest
+from egfrd import *
+import _gfrd
+import myrandom
+import model
+
+class PlanarSurfaceTestCase(unittest.TestCase):
+ def setUp(self):
+ self.radius = 1
+ self.L = 10
+ self.world = _gfrd.World(self.L, 3)
+
+ # Random values.
+ self.r1 = 1.6
+ self.r2 = 2.1
+ self.r3 = 2.7
+ self.r4 = 4.2
+
+ def membrane_at_position(self, x, y):
+ return model.create_planar_surface('m1',
+ [x, y, 5],
+ [1, 0, 0],
+ [0, 1, 0],
+ self.L,
+ self.L)
+
+ def test_random_positions(self):
+ # For a plane in x-y, positions x and y should not matter.
+ for x in range(0, self.L):
+ for y in range(0, self.L):
+ m1 = self.membrane_at_position(x, y)
+
+ positions = []
+ for i in range(100):
+ position = m1.random_position(myrandom.rng)
+ position = apply_boundary(position, self.world.world_size)
+ positions.append(position)
+
+ average_position = numpy.average(positions, 0)
+ assert 4 < average_position[0] < 6
+ assert 4 < average_position[1] < 6
+ assert average_position[2] == 5
+
+ def test_projected_point(self):
+ m = self.membrane_at_position(self.r1, self.r2)
+ assert (m.projected_point([2, 2, 2])[0] == [2, 2, 5]).all()
+ assert m.projected_point([2, 2, 2])[1] == -3
+
+ def test_distance_to_plane(self):
+ m1 = self.membrane_at_position(self.r1, self.r2)
+
+ assert self.world.distance(m1.shape, [self.r3, self.r4, 2]) == -3
+ assert self.world.distance(m1.shape, [self.r3, self.r4, 8]) == 3
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/ReactionRecord_test.py b/ecell4/egfrd/legacy/test/ReactionRecord_test.py
new file mode 100755
index 0000000..e01c896
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/ReactionRecord_test.py
@@ -0,0 +1,54 @@
+#!/usr/bin/python
+
+import _gfrd
+import unittest
+
+class ReactionRecordTestCase(unittest.TestCase):
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ _gfrd.ReactionRecord()
+ try:
+ _gfrd.ReactionRecord(1, 1, 1)
+ self.fail()
+ except:
+ pass
+ try:
+ _gfrd.ReactionRecord(1, 1, 1, 1)
+ self.fail()
+ except:
+ pass
+ try:
+ _gfrd.ReactionRecord(1, (1,), 1)
+ self.fail()
+ except:
+ pass
+ try:
+ _gfrd.ReactionRecord(1, (1,), 1, 1)
+ self.fail()
+ except:
+ pass
+ r = _gfrd.ReactionRecord(1, (_gfrd.ParticleID(0, 0),), _gfrd.ParticleID(0, 1))
+ self.assertEqual(r.reaction_rule_id, 1)
+ self.assertEqual(r.products, (_gfrd.ParticleID(0, 0),))
+ self.assertEqual(r.reactants, (_gfrd.ParticleID(0, 1),))
+
+ r = _gfrd.ReactionRecord(1, (_gfrd.ParticleID(0, 0),), _gfrd.ParticleID(0, 1), _gfrd.ParticleID(0, 2))
+ self.assertEqual(r.reaction_rule_id, 1)
+ self.assertEqual(r.products, (_gfrd.ParticleID(0, 0),))
+ self.assertEqual(r.reactants, (_gfrd.ParticleID(0, 1),
+ _gfrd.ParticleID(0, 2)))
+
+ r = _gfrd.ReactionRecord(1, (_gfrd.ParticleID(0, 0), _gfrd.ParticleID(0, 1)), _gfrd.ParticleID(0, 1), _gfrd.ParticleID(0, 2))
+ self.assertEqual(r.reaction_rule_id, 1)
+ self.assertEqual(r.products, (_gfrd.ParticleID(0, 0),
+ _gfrd.ParticleID(0, 1)))
+ self.assertEqual(r.reactants, (_gfrd.ParticleID(0, 1),
+ _gfrd.ParticleID(0, 2)))
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/ReactionRule_test.py b/ecell4/egfrd/legacy/test/ReactionRule_test.py
new file mode 100755
index 0000000..cbf397b
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/ReactionRule_test.py
@@ -0,0 +1,108 @@
+#!/usr/bin/env python
+import _gfrd
+import unittest
+
+class ReactionRuleTestCase(unittest.TestCase):
+ def setUp(self):
+ self.m = _gfrd.Model()
+ self.s1 = _gfrd.SpeciesType()
+ self.m.add_species_type(self.s1)
+ self.s2 = _gfrd.SpeciesType()
+ self.m.add_species_type(self.s2)
+
+ def tearDown(self):
+ pass
+
+ def test_instantiation(self):
+ s1, s2 = self.s1, self.s2
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1], []), _gfrd.ReactionRule))
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1, s2], []), _gfrd.ReactionRule))
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1], [s1]), _gfrd.ReactionRule))
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1, s1], [s1]), _gfrd.ReactionRule))
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1], [s2]), _gfrd.ReactionRule))
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1, s1], [s2]), _gfrd.ReactionRule))
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1, s1], [s1, s1]), _gfrd.ReactionRule))
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([s1, s1], [s2, s2]), _gfrd.ReactionRule))
+ self.assertRaises(TypeError, lambda:
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([], []), _gfrd.ReactionRule)))
+ self.assertRaises(TypeError, lambda:
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([], [s1]), _gfrd.ReactionRule)))
+ self.assertRaises(TypeError, lambda:
+ self.assertTrue(isinstance(
+ _gfrd.ReactionRule([], [s1, s2]), _gfrd.ReactionRule)))
+
+ def test_comparison(self):
+ s1, s2 = self.s1, self.s2
+ self.assertEqual(
+ _gfrd.ReactionRule([s1], []),
+ _gfrd.ReactionRule([s1], []))
+ self.assertEqual(
+ _gfrd.ReactionRule([s1], [s1]),
+ _gfrd.ReactionRule([s1], [s1]))
+ self.assertEqual(
+ _gfrd.ReactionRule([s1], [s2]),
+ _gfrd.ReactionRule([s1], [s2]))
+ self.assertEqual(
+ _gfrd.ReactionRule([s1], [s1, s2]),
+ _gfrd.ReactionRule([s1], [s1, s2]))
+ self.assertEqual(
+ _gfrd.ReactionRule([s1], [s2, s1]),
+ _gfrd.ReactionRule([s1], [s2, s1]))
+ self.assertEqual(
+ _gfrd.ReactionRule([s1], [s1, s2]),
+ _gfrd.ReactionRule([s1], [s2, s1]))
+ self.assertEqual(
+ _gfrd.ReactionRule([s1], [s2, s1]),
+ _gfrd.ReactionRule([s1], [s1, s2]))
+ self.assertNotEqual(
+ _gfrd.ReactionRule([s1], []),
+ _gfrd.ReactionRule([s2], []))
+ self.assertNotEqual(
+ _gfrd.ReactionRule([s1], [s1]),
+ _gfrd.ReactionRule([s2], [s1]))
+ self.assertNotEqual(
+ _gfrd.ReactionRule([s1], [s2]),
+ _gfrd.ReactionRule([s2], [s2]))
+ self.assertNotEqual(
+ _gfrd.ReactionRule([s1], [s1, s2]),
+ _gfrd.ReactionRule([s2], [s1, s2]))
+ self.assertNotEqual(
+ _gfrd.ReactionRule([s1], [s2, s1]),
+ _gfrd.ReactionRule([s2], [s2, s1]))
+ self.assertNotEqual(
+ _gfrd.ReactionRule([s1], [s1, s2]),
+ _gfrd.ReactionRule([s2], [s2, s1]))
+ self.assertNotEqual(
+ _gfrd.ReactionRule([s1], [s2, s1]),
+ _gfrd.ReactionRule([s2], [s1, s2]))
+
+ def test_get_attribute(self):
+ rr = _gfrd.ReactionRule([self.s1], [])
+ rr['k'] = '0.0'
+ self.assertEqual('0.0', rr['k'])
+ rr['k'] = '0.5'
+ self.assertEqual('0.5', rr['k'])
+ rr['name'] = 'R1'
+ self.assertEqual('R1', rr['name'])
+
+ def test_get_reactants_and_get_products(self):
+ s1, s2 = self.s1, self.s2
+ for reactants in [(s1, ), (s2, ), (s1, s2), ]:
+ for products in [(), (s1, ), (s2, ), (s1, s2), ]:
+ r = _gfrd.ReactionRule(reactants, products)
+ self.assertEqual(reactants, tuple(reactants))
+ self.assertEqual(products, tuple(products))
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/SphericalBesselGenerator_test.cpp b/ecell4/egfrd/legacy/test/SphericalBesselGenerator_test.cpp
new file mode 100644
index 0000000..283fbad
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/SphericalBesselGenerator_test.cpp
@@ -0,0 +1,84 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "SphericalBesselGenerator"
+
+#include <boost/mpl/list.hpp>
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/test_case_template.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+
+#include "SphericalBesselGenerator.hpp"
+
+
+const unsigned int maxn( 51 );
+
+const SphericalBesselGenerator&
+generator( SphericalBesselGenerator::instance() );
+
+
+const Real rel_tol( 1e-5 );
+const Real abs_tol( 1e-11 );
+
+
+
+#define CHECK_ERROR( n, z, a, b, abs_tol, rel_tol ) \
+{\
+ const Real abs_error( fabs( a - b ) ); \
+ const Real rel_error( abs_error / fabs( a ) );\
+ BOOST_CHECK_MESSAGE( abs_error < abs_tol || \
+ rel_error < rel_tol, \
+ "n " << n \
+ << " z " << z \
+ << " abs error " << abs_error \
+ << " rel error " << rel_error );\
+}
+
+
+BOOST_AUTO_TEST_CASE( testJ )
+{
+ const UnsignedInteger resolution( 300 );
+ const Real maxz( std::max( 1000., static_cast<Real>( maxn * maxn ) ) * 2 );
+
+ for( UnsignedInteger i( 0 ); i <= resolution; ++i )
+ {
+ const Real z( maxz * i / resolution );
+
+ for( UnsignedInteger n( 0 ); n <= maxn; ++n )
+ {
+ const Real tj( generator.j( n, z ) );
+ const Real j( gsl_sf_bessel_jl( n, z ) );
+
+ //BOOST_CHECK_CLOSE( j, tj, TOLERANCE );
+ CHECK_ERROR( n, z, j, tj, abs_tol, rel_tol );
+
+ //printf("%d %g\n",n,z);
+ }
+ }
+
+}
+
+
+BOOST_AUTO_TEST_CASE( testY )
+{
+ const UnsignedInteger resolution( 300 );
+ const Real maxz( std::max( 1000., static_cast<Real>( maxn * maxn ) ) * 2 );
+
+ // it is unstable around z==0, so we test for i in [1...resolution]
+ for( UnsignedInteger i( 1 ); i <= resolution; ++i )
+ {
+ const Real z( maxz * i / resolution );
+
+ for( UnsignedInteger n( 0 ); n <= maxn; ++n )
+ {
+ const Real ty( generator.y( n, z ) );
+ const Real y( gsl_sf_bessel_yl( n, z ) );
+
+ CHECK_ERROR( n, z, y, ty, abs_tol, rel_tol );
+
+ //printf("y %d %g\n",n,z);
+ }
+ }
+
+}
diff --git a/ecell4/egfrd/legacy/test/SphericalBesselTable_test.cpp b/ecell4/egfrd/legacy/test/SphericalBesselTable_test.cpp
new file mode 100644
index 0000000..7e9d777
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/SphericalBesselTable_test.cpp
@@ -0,0 +1,44 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE SphericalBesselTable
+
+#define BOOST_AUTO_TEST_MAIN
+
+#include <boost/mpl/list.hpp>
+#include <boost/test/test_case_template.hpp>
+#include <boost/test/auto_unit_test.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+
+#include "SphericalBesselTable.hpp"
+
+
+const unsigned int maxn( 50 );
+const unsigned int tableResolution( 200 );
+
+static SphericalBesselTable table( maxn, tableResolution );
+
+const Real TOLERANCE( 1e-6 );
+
+
+BOOST_AUTO_TEST_CASE( testJ )
+{
+ const UnsignedInteger resolution( 100 );
+ const Real maxz( table.maxz( maxn ) * 1.1 );
+
+ for( UnsignedInteger i( 0 ); i <= resolution; ++i )
+ {
+ const Real z( i * maxz / resolution );
+
+
+ for( UnsignedInteger n( 0 ); n <= maxn; ++n )
+ {
+ const Real tj( table.j( n, z ) );
+ const Real j( gsl_sf_bessel_jl( n, z ) );
+
+ BOOST_CHECK_CLOSE( j, tj, TOLERANCE );
+ }
+ }
+
+}
diff --git a/ecell4/egfrd/legacy/test/SphericalShellContainer_test.py b/ecell4/egfrd/legacy/test/SphericalShellContainer_test.py
new file mode 100755
index 0000000..81893b8
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/SphericalShellContainer_test.py
@@ -0,0 +1,82 @@
+#!/usr/bin/env python
+
+import unittest
+
+import numpy
+
+from _gfrd import *
+import math
+
+class SphericalShellContainerTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def testS1(self):
+ c = SphericalShellContainer(1.0, 10)
+ shell_id0 = ShellID(0, 0)
+ shell_id1 = ShellID(0, 1)
+
+ self.assertEqual(10, c.matrix_size)
+ self.assertAlmostEqual(0.1, c.cell_size)
+ self.assertEqual(0, len(c))
+
+ c.update((shell_id0, SphericalShell(DomainID(0, 0), Sphere([0.5, 0.3, 0.2], 0.1))))
+ self.assertEqual(1, len(c))
+
+ c.update((shell_id1, SphericalShell(DomainID(0, 1), Sphere([0.0, 0.3, 0.9], 0.1))))
+ self.assertEqual(2, len(c))
+
+ self.assertAlmostEqual(c[shell_id1].shape.position[0], 0.0)
+ self.assertAlmostEqual(c[shell_id1].shape.position[1], 0.3)
+ self.assertAlmostEqual(c[shell_id1].shape.position[2], 0.9)
+
+ a = c.get_neighbors_within_radius([0.45, 0.23, 0.13], 0.02)
+ # Distance to shell 0 is about 0.01 (should be found).
+ # Distance to shell 1 is about 0.41 (should not be found).
+ self.assertEqual(1, len(a))
+
+
+ def testS2(self):
+ c = SphericalShellContainer(1000, 3)
+ shell_id0 = ShellID(0,0)
+ c.update((shell_id0, SphericalShell(DomainID(0, 0), Sphere([500, 500, 500], 50))))
+
+ # Find neighbors.
+ d = c.get_neighbors_within_radius([500, 500, 600], 75)
+ self.assertAlmostEqual(50, d[0][1])
+
+ # Update with same value.
+ # Returns false, but works fine.
+ c.update((shell_id0, SphericalShell(DomainID(0, 0), Sphere([500, 500, 500], 50))))
+ d = c.get_neighbors_within_radius([500, 500, 600], 75)
+ self.assertAlmostEqual(50, d[0][1])
+
+ # Now a real update.
+ # Returns false, but works fine.
+ c.update((shell_id0, SphericalShell(DomainID(0, 0), Sphere([500, 500, 500], 75))))
+ d = c.get_neighbors_within_radius([500, 500, 600], 100)
+ self.assertAlmostEqual(25, d[0][1])
+
+
+ def testS3(self):
+ c = SphericalShellContainer(1000, 3)
+
+ # A sphere at x=0 with radius=300.
+ shell_id0 = ShellID(0,0)
+ c.update((shell_id0, SphericalShell(DomainID(0, 0), Sphere([0, 500, 500], 300))))
+
+ # Distance to sphere from x=670 should be 30.
+ d = c.get_neighbors([670, 500, 500])
+ self.assertAlmostEqual(30, d[0][1]) # Ok.
+
+ # Distance to sphere from x=660 should be 40.
+ d = c.get_neighbors([660, 500, 500])
+ self.assertAlmostEqual(40, d[0][1])
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/StructureUtils_test.cpp b/ecell4/egfrd/legacy/test/StructureUtils_test.cpp
new file mode 100644
index 0000000..678bc80
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/StructureUtils_test.cpp
@@ -0,0 +1,61 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "StructureUtils"
+
+#include <boost/test/included/unit_test.hpp>
+#include "Box.hpp"
+#include "Cylinder.hpp"
+#include "World.hpp"
+#include "EGFRDSimulator.hpp"
+#include "StructureUtils.hpp"
+
+BOOST_AUTO_TEST_CASE(test_random_position)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef EGFRDSimulatorTraitsBase<world_type> simulator_traits_type;
+ typedef EGFRDSimulator<simulator_traits_type> simulator_type;
+ typedef world_type::position_type position_type;
+ typedef StructureUtils<simulator_type> structure_utils_type;
+
+ world_type::traits_type::rng_type rng;
+
+ {
+ boost::scoped_ptr<simulator_type::cylindrical_surface_type>
+ cyl_surface(
+ structure_utils_type::create_cylindrical_surface(
+ "test",
+ create_vector<position_type>(1., 1., 1.),
+ .5,
+ create_vector<position_type>(0., 0., -1.),
+ 1.));
+
+ for (int i = 10000; --i >= 0;) {
+ position_type p(structure_utils_type::random_position(*cyl_surface, rng));
+ BOOST_CHECK(p[0] == 1.);
+ BOOST_CHECK(p[1] == 1.);
+ BOOST_CHECK(p[2] < 2.);
+ BOOST_CHECK(p[2] >= -2.);
+ }
+ }
+
+ {
+ boost::scoped_ptr<simulator_type::cuboidal_region_type>
+ cube_surface(
+ structure_utils_type::create_cuboidal_region(
+ "test",
+ create_vector<position_type>(0., 0., 0.),
+ array_gen(1., 1., 1.)));
+
+ for (int i = 10000; --i >= 0;) {
+ position_type p(structure_utils_type::random_position(*cube_surface, rng));
+ BOOST_CHECK(p[0] >= 0.);
+ BOOST_CHECK(p[1] >= 0.);
+ BOOST_CHECK(p[2] >= 0.);
+ BOOST_CHECK(p[0] < 1.);
+ BOOST_CHECK(p[1] < 1.);
+ BOOST_CHECK(p[2] < 1.);
+ }
+ }
+}
diff --git a/ecell4/egfrd/legacy/test/Vector3_test.cpp b/ecell4/egfrd/legacy/test/Vector3_test.cpp
new file mode 100644
index 0000000..1f421fa
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/Vector3_test.cpp
@@ -0,0 +1,18 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "Vector3_test"
+
+#include <boost/test/included/unit_test.hpp>
+#include "Vector3.hpp"
+#include "geometry.hpp"
+
+BOOST_AUTO_TEST_CASE(test_cyclic_transpose)
+{
+ typedef Vector3<double> vec;
+
+ BOOST_CHECK_EQUAL(
+ cyclic_transpose(vec(8., 8., 8.), vec(1., 1., 1.), 10.),
+ vec(-2., -2., -2.));
+}
diff --git a/ecell4/egfrd/legacy/test/World_test.cpp b/ecell4/egfrd/legacy/test/World_test.cpp
new file mode 100644
index 0000000..25d5766
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/World_test.cpp
@@ -0,0 +1,346 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "World_test"
+
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+#include <boost/scoped_ptr.hpp>
+#include "utils/range.hpp"
+#include "Defs.hpp"
+#include "World.hpp"
+#include "SerialIDGenerator.hpp"
+#include "abstract_set.hpp"
+
+BOOST_AUTO_TEST_CASE(add_species)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_type species;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .2, .03));
+ species s3(species(gen(), .1, .02));
+
+ BOOST_CHECK_EQUAL(::size(i.get_species()), 0);
+ i.add_species(s1);
+ BOOST_CHECK_EQUAL(::size(i.get_species()), 1);
+ BOOST_CHECK(contains(i.get_species(), s1));
+ BOOST_CHECK(!contains(i.get_species(), s2));
+ BOOST_CHECK(!contains(i.get_species(), s3));
+ i.add_species(s2);
+ BOOST_CHECK_EQUAL(::size(i.get_species()), 2);
+ BOOST_CHECK(contains(i.get_species(), s1));
+ BOOST_CHECK(contains(i.get_species(), s2));
+ BOOST_CHECK(!contains(i.get_species(), s3));
+}
+
+BOOST_AUTO_TEST_CASE(new_particles)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_id_type species_id_type;
+ typedef world_type::species_type species;
+ typedef world_type::position_type position_type;
+ typedef world_type::particle_id_pair particle_id_pair;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .3, .08));
+ i.add_species(s1);
+ i.add_species(s2);
+
+ BOOST_CHECK(contains(i.get_species(), s1));
+ BOOST_CHECK(contains(i.get_species(), s2));
+
+ particle_id_pair p1(i.new_particle(s1.id(), position_type(.2, .2, .2)));
+ particle_id_pair p2(i.new_particle(s2.id(), position_type(.29, .27, .28)));
+ BOOST_CHECK(p2.first != p1.first);
+
+ BOOST_CHECK(!boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p1.second.shape(), array_gen(p1.first))));
+ BOOST_CHECK(!boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p2.second.shape(), array_gen(p2.first))));
+
+ BOOST_CHECK(!i.check_overlap(p1.second.shape(), p1.first));
+ BOOST_CHECK(!i.check_overlap(p2.second.shape(), p2.first));
+
+ particle_id_pair p3(i.new_particle(s1.id(), position_type(.35, .32, .34)));
+ BOOST_CHECK(p3.first != p1.first);
+ BOOST_CHECK(p3.first != p2.first);
+
+ BOOST_CHECK(!boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p1.second.shape(), array_gen(p1.first))));
+ BOOST_CHECK(boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p2.second.shape(), array_gen(p2.first))));
+ BOOST_CHECK(boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p2.second.shape(), array_gen(p1.first, p2.first))));
+ BOOST_CHECK(!boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p2.second.shape(), array_gen(p2.first, p3.first))));
+ BOOST_CHECK(boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p3.second.shape(), array_gen(p3.first))));
+ BOOST_CHECK(!boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p3.second.shape(), array_gen(p2.first, p3.first))));
+ BOOST_CHECK(boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p3.second.shape(), array_gen(p1.first, p3.first))));
+
+ BOOST_CHECK(!i.check_overlap(p1.second.shape(), p1.first));
+ BOOST_CHECK(i.check_overlap(p2.second.shape(), p2.first));
+ BOOST_CHECK(boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p2.second.shape(), array_gen(p1.first, p2.first))));
+ BOOST_CHECK(!boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p2.second.shape(), array_gen(p3.first, p2.first))));
+ BOOST_CHECK(i.check_overlap(p3.second.shape(), p3.first));
+ BOOST_CHECK(!boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p3.second.shape(), array_gen(p2.first, p3.first))));
+ BOOST_CHECK(boost::scoped_ptr<particle_id_pair_and_distance_list>(i.check_overlap(p3.second.shape(), array_gen(p1.first, p3.first))));
+}
+
+BOOST_AUTO_TEST_CASE(get_particle)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_id_type species_id_type;
+ typedef world_type::species_type species;
+ typedef world_type::position_type position_type;
+ typedef world_type::particle_id_pair particle_id_pair;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .3, .08));
+ i.add_species(s1);
+ i.add_species(s2);
+
+ particle_id_pair p1(i.new_particle(s1.id(), position_type(.2, .2, .2)));
+ particle_id_pair p2(i.new_particle(s2.id(), position_type(.29, .27, .28)));
+
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+}
+
+BOOST_AUTO_TEST_CASE(transaction_1)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_id_type species_id_type;
+ typedef world_type::species_type species;
+ typedef world_type::position_type position_type;
+ typedef world_type::particle_id_pair particle_id_pair;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .3, .08));
+ i.add_species(s1);
+ i.add_species(s2);
+
+ particle_id_pair p1, p2;
+ {
+ boost::scoped_ptr<world_type::transaction_type> tx(i.create_transaction());
+
+ new (&p1) particle_id_pair(tx->new_particle(s1.id(), position_type(.2, .2, .2)));
+ new (&p2) particle_id_pair(tx->new_particle(s2.id(), position_type(.29, .27, .28)));
+
+ BOOST_CHECK(tx->get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(tx->get_particle(p2.first).second == p2.second);
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+
+ BOOST_CHECK(cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p1));
+ BOOST_CHECK(cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p2));
+ tx->rollback();
+ }
+
+ BOOST_CHECK_THROW(i.get_particle(p1.first), not_found);
+ BOOST_CHECK_THROW(i.get_particle(p2.first), not_found);
+}
+
+BOOST_AUTO_TEST_CASE(transaction_2)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_id_type species_id_type;
+ typedef world_type::species_type species;
+ typedef world_type::position_type position_type;
+ typedef world_type::particle_id_pair particle_id_pair;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .3, .08));
+ i.add_species(s1);
+ i.add_species(s2);
+
+ particle_id_pair p1, p2;
+ {
+ boost::scoped_ptr<world_type::transaction_type> tx(i.create_transaction());
+
+ new (&p1) particle_id_pair(tx->new_particle(s1.id(), position_type(.2, .2, .2)));
+ new (&p2) particle_id_pair(tx->new_particle(s2.id(), position_type(.29, .27, .28)));
+
+ BOOST_CHECK(tx->get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(tx->get_particle(p2.first).second == p2.second);
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+ BOOST_CHECK(cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p1));
+ BOOST_CHECK(cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p2));
+ }
+
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+}
+
+BOOST_AUTO_TEST_CASE(transaction_3)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_id_type species_id_type;
+ typedef world_type::species_type species;
+ typedef world_type::position_type position_type;
+ typedef world_type::particle_id_pair particle_id_pair;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .3, .08));
+ i.add_species(s1);
+ i.add_species(s2);
+
+ particle_id_pair p1(i.new_particle(s1.id(), position_type(.2, .2, .2)));
+ particle_id_pair p2(i.new_particle(s2.id(), position_type(.29, .27, .28)));
+ particle_id_pair p3;
+
+ {
+ boost::scoped_ptr<world_type::transaction_type> tx(i.create_transaction());
+
+ new (&p3) particle_id_pair(tx->new_particle(s1.id(), position_type(.4, .2, .1)));
+
+ BOOST_CHECK(tx->get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(tx->get_particle(p2.first).second == p2.second);
+ BOOST_CHECK(tx->get_particle(p3.first).second == p3.second);
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+ BOOST_CHECK(i.get_particle(p3.first).second == p3.second);
+
+ tx->remove_particle(p1.first);
+ BOOST_CHECK_THROW(tx->get_particle(p1.first), not_found);
+ BOOST_CHECK(tx->get_particle(p2.first).second == p2.second);
+ BOOST_CHECK_THROW(i.get_particle(p1.first), not_found);
+
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p1));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p2));
+ BOOST_CHECK(cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p3));
+ BOOST_CHECK(cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_removed_particles()), p1));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_removed_particles()), p2));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_removed_particles()), p3));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_modified_particles()), p1));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_modified_particles()), p2));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_modified_particles()), p3));
+
+ tx->rollback();
+ }
+
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+ BOOST_CHECK_THROW(i.get_particle(p3.first), not_found);
+}
+
+BOOST_AUTO_TEST_CASE(transaction_4)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_id_type species_id_type;
+ typedef world_type::species_type species;
+ typedef world_type::position_type position_type;
+ typedef world_type::particle_id_pair particle_id_pair;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .3, .08));
+ i.add_species(s1);
+ i.add_species(s2);
+
+ particle_id_pair p1(i.new_particle(s1.id(), position_type(.2, .2, .2)));
+ particle_id_pair p2(i.new_particle(s2.id(), position_type(.29, .27, .28)));
+
+ {
+ boost::scoped_ptr<world_type::transaction_type> tx(i.create_transaction());
+
+ BOOST_CHECK(tx->get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(tx->get_particle(p2.first).second == p2.second);
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+
+ {
+ particle_id_pair::second_type new_p(p2.second);
+ new_p.position() = position_type(.35, .30, .38);
+ tx->update_particle(particle_id_pair(p1.first, new_p));
+ }
+ tx->remove_particle(p1.first);
+ BOOST_CHECK_THROW(tx->get_particle(p1.first), not_found);
+ BOOST_CHECK(tx->get_particle(p2.first).second == p2.second);
+ BOOST_CHECK_THROW(i.get_particle(p1.first), not_found);
+
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p1));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_added_particles()), p2));
+ BOOST_CHECK(cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_removed_particles()), p1));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_removed_particles()), p2));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_modified_particles()), p1));
+ BOOST_CHECK(!cue(*boost::scoped_ptr<world_type::particle_id_pair_generator>(tx->get_modified_particles()), p2));
+
+ tx->rollback();
+ }
+
+ BOOST_CHECK(i.get_particle(p1.first).second == p1.second);
+ BOOST_CHECK(i.get_particle(p2.first).second == p2.second);
+}
+
+BOOST_AUTO_TEST_CASE(particle_pool)
+{
+ typedef World<CyclicWorldTraits<Real, Real> > world_type;
+ typedef world_type::species_id_type species_id;
+ typedef world_type::species_id_type species_id_type;
+ typedef world_type::species_type species;
+ typedef world_type::position_type position_type;
+ typedef world_type::particle_id_pair particle_id_pair;
+ typedef world_type::particle_type particle_type;
+ typedef SerialIDGenerator<species_id> id_generator;
+ typedef world_type::particle_id_pair_and_distance_list particle_id_pair_and_distance_list;
+
+ world_type i;
+ id_generator gen;
+ species s1(species(gen(), .3, .05));
+ species s2(species(gen(), .3, .08));
+ i.add_species(s1);
+ i.add_species(s2);
+
+ BOOST_CHECK(contains(i.get_species(), s1));
+ BOOST_CHECK(contains(i.get_species(), s2));
+
+ particle_id_pair p1(i.new_particle(s1.id(), position_type(.2, .2, .2)));
+ particle_id_pair p2(i.new_particle(s1.id(), position_type(.2, .2, .2)));
+ particle_id_pair p3(i.new_particle(s2.id(), position_type(.29, .27, .28)));
+ BOOST_CHECK_EQUAL(i.num_particles(), 3);
+ BOOST_CHECK(contains(i.get_particle_ids(s1.id()), p1.first));
+ BOOST_CHECK(contains(i.get_particle_ids(s1.id()), p2.first));
+ BOOST_CHECK(!contains(i.get_particle_ids(s1.id()), p3.first));
+ BOOST_CHECK(!contains(i.get_particle_ids(s2.id()), p1.first));
+ BOOST_CHECK(!contains(i.get_particle_ids(s2.id()), p2.first));
+ BOOST_CHECK(contains(i.get_particle_ids(s2.id()), p3.first));
+
+ i.update_particle(particle_id_pair(p1.first, particle_type(s2.id(), p1.second.shape(), p1.second.D())));
+ BOOST_CHECK(!contains(i.get_particle_ids(s1.id()), p1.first));
+ BOOST_CHECK(contains(i.get_particle_ids(s1.id()), p2.first));
+ BOOST_CHECK(!contains(i.get_particle_ids(s1.id()), p3.first));
+ BOOST_CHECK(contains(i.get_particle_ids(s2.id()), p1.first));
+ BOOST_CHECK(!contains(i.get_particle_ids(s2.id()), p2.first));
+ BOOST_CHECK(contains(i.get_particle_ids(s2.id()), p3.first));
+}
diff --git a/ecell4/egfrd/legacy/test/alltests.py b/ecell4/egfrd/legacy/test/alltests.py
new file mode 100755
index 0000000..b073f6e
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/alltests.py
@@ -0,0 +1,20 @@
+#!/usr/bin/env python
+
+import unittest
+import os.path
+import glob
+
+def suite():
+
+ test_files = glob.glob('*_test.py')
+ modules_to_test = [os.path.splitext(file)[0] for file in test_files]
+
+ alltests = unittest.TestSuite()
+
+ for module in map(__import__, modules_to_test):
+ alltests.addTest(unittest.findTestCases(module))
+
+ return alltests
+
+if __name__ == '__main__':
+ unittest.main(defaultTest='suite')
diff --git a/ecell4/egfrd/legacy/test/array_helper_test.cpp b/ecell4/egfrd/legacy/test/array_helper_test.cpp
new file mode 100644
index 0000000..1e57bd8
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/array_helper_test.cpp
@@ -0,0 +1,16 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "array_helper_test"
+
+#include <boost/test/included/unit_test.hpp>
+#include "utils/array_helper.hpp"
+
+BOOST_AUTO_TEST_CASE(basic)
+{
+ boost::array<int, 3> a(array_gen<int>(1, 2, 3));
+ BOOST_CHECK_EQUAL(1, a[0]);
+ BOOST_CHECK_EQUAL(2, a[1]);
+ BOOST_CHECK_EQUAL(3, a[2]);
+}
diff --git a/ecell4/egfrd/legacy/test/filters_test.cpp b/ecell4/egfrd/legacy/test/filters_test.cpp
new file mode 100644
index 0000000..81d3926
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/filters_test.cpp
@@ -0,0 +1,84 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "filters_test"
+
+#include <boost/test/included/unit_test.hpp>
+#include "MatrixSpace.hpp"
+#include "Sphere.hpp"
+#include "Cylinder.hpp"
+#include "filters.hpp"
+
+template<typename Toc_>
+struct collector
+{
+ typedef typename Toc_::position_type::value_type distance_type;
+ collector(): result() {}
+
+ void operator()(typename Toc_::iterator i, distance_type dist)
+ {
+ result.insert(std::make_pair((*i).first, dist));
+ }
+ std::map<typename Toc_::key_type, distance_type> result;
+};
+
+
+BOOST_AUTO_TEST_CASE(spheres)
+{
+ typedef MatrixSpace<Sphere<double>, int> oc_type;
+ typedef oc_type::position_type pos;
+ oc_type oc(1.0, 10);
+
+ oc.update(std::make_pair(0, oc_type::mapped_type(pos(0.2, 0.6, 0.4), 0.15)));
+ oc.update(std::make_pair(1, oc_type::mapped_type(pos(0.2, 0.7, 0.5), 0.05)));
+ oc.update(std::make_pair(2, oc_type::mapped_type(pos(0.9, 0.1, 0.4), 0.07)));
+ oc.update(std::make_pair(3, oc_type::mapped_type(pos(0.9, 0.95, 0.4), 0.1)));
+
+ // Collect all spheres from oc who (partly) lie within the radius of
+ // sphere 1.
+ collector<oc_type> col;
+ oc_type::const_iterator f(oc.find(1));
+ take_neighbor(oc, col, (*f).second);
+
+ BOOST_CHECK_EQUAL(col.result.size(), 2);
+ // Sphere 0 overlaps with sphere 1.
+ BOOST_CHECK(std::fabs(std::sqrt(0.1 * 0.1 * 2) - 0.15 - col.result[0]) <
+ 1e-8);
+ // Distance to shell of sphere 1.
+ BOOST_CHECK(std::fabs(-0.05 - col.result[1]) < 1e-8);
+
+ BOOST_CHECK(col.result.end() == col.result.find(2));
+ BOOST_CHECK(col.result.end() == col.result.find(3));
+}
+
+BOOST_AUTO_TEST_CASE(cylinders)
+{
+ typedef double length_type;
+ typedef int key_type;
+ typedef Cylinder<length_type> mapped_type;
+ typedef Sphere<length_type> sphere_type;
+ typedef MatrixSpace<mapped_type, key_type> oc_type;
+ typedef oc_type::position_type pos;
+ oc_type oc(1.0, 10);
+
+ oc.update(std::make_pair(0, mapped_type(pos(0.2, 0.7, 0.7), 0.15, pos(0,0,1), 0.15)));
+ oc.update(std::make_pair(1, mapped_type(pos(0.2, 0.7, 0.5), 0.50, pos(0,0,1), 0.05)));
+ oc.update(std::make_pair(2, mapped_type(pos(0.9, 0.1, 0.4), 0.07, pos(0,0,1), 0.07)));
+ oc.update(std::make_pair(3, mapped_type(pos(0.9, 0.95, 0.4), 0.1, pos(0,0,1), 0.1)));
+
+ std::cout << std::endl << std::endl;
+ typedef collector<oc_type> col_type;
+ col_type col;
+
+ // Collect all cylinders from oc who (partly) lie within the radius of
+ // sphere s.
+ sphere_type s = sphere_type(pos(0.2, 0.7, 0.5), 0.05);
+ take_neighbor(oc, col, s);
+ BOOST_CHECK(std::fabs(0.05 - col.result[0]) < 1e-8);
+ // pos lies within cylinder 1.
+ BOOST_CHECK(std::fabs(-0.05 - col.result[1]) < 1e-8);
+
+ BOOST_CHECK(col.result.end() == col.result.find(2));
+ BOOST_CHECK(col.result.end() == col.result.find(3));
+}
diff --git a/ecell4/egfrd/legacy/test/fpp1test.py b/ecell4/egfrd/legacy/test/fpp1test.py
new file mode 100755
index 0000000..e1f1694
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/fpp1test.py
@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+
+import math
+import numpy
+
+
+
+Pi = numpy.pi
+
+'''
+g(r,t) = [1 / (2 a2 r)] Sum_j j sin(Pi j r)
+ exp(- D ((Pi j)2 t) / a2)
+'''
+
+def fpp1(r,t,D,a):
+ a1 = (1.0 / (2.0 * a*a * r))
+
+ a2 = 0.0
+ j = 1
+ while True:
+ term = j * math.sin(Pi * j * r) *\
+ math.exp(- (D * t * (Pi * j)**2) / (a * a))
+ a2 += term
+ #print term
+ if abs(a2 * 1e-18) > abs(term) or term == 0:
+ break
+
+ j += 1
+
+ print a1,a2
+
+
+ return a1 * a2 * 4.0 * Pi * r * r
+
+
+from scipy import integrate
+
+print 'fpp', fpp1(1,1e-2,1,1.0)
+
+print integrate.quad(fpp1, 0.0, 1.2, args=(1e-1,1.0,1.2))
diff --git a/ecell4/egfrd/legacy/test/freeFunctions_test.py b/ecell4/egfrd/legacy/test/freeFunctions_test.py
new file mode 100755
index 0000000..3696b7c
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/freeFunctions_test.py
@@ -0,0 +1,190 @@
+#!/usr/bin/env python
+
+__author__ = 'Koichi Takahashi <shafi at e-cell.org>'
+__license__ = 'GPL'
+__copyright__ = 'Copyright The Molecular Sciences Institute 2006-2007'
+
+
+import unittest
+
+import _greens_functions as mod
+
+import math
+import numpy
+
+
+class FreeFunctionsTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_int_p_theta_free_is_ip_theta_free(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+ t = 1e-5
+ sigma = 1e-9
+ r0 = 1e-9
+ r = r0
+ kf = 1e-18
+
+ ip = mod.ip_theta_free(0.0, r, r0, t, D)
+ self.assertEqual(0.0, ip)
+
+ resolution = 10
+ for i in range(1, resolution):
+ theta = i * numpy.pi / resolution
+ ip = mod.ip_theta_free(theta, r, r0, t, D)
+ result = scipy.integrate.quad(mod.p_theta_free, 0.0, theta,
+ args=(r, r0, t, D))
+ np = result[0]
+ self.assertAlmostEqual(0.0, (np-ip)/ip)
+
+
+ def test_int_p_irr_is_p_survival_irr(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+ t = 1e-5
+ sigma = 1e-9
+ r0 = 1e-9
+ kf = 1e-18
+
+
+ for i in range(1, 20):
+ S = mod.p_survival_irr(t, r0 * i, kf, D, sigma)
+ result = scipy.integrate.quad(mod.p_irr, sigma, sigma * 1e3,
+ args=(t, r0 * i, kf, D, sigma))
+ ip = result[0]
+ self.failIf(ip == 0)
+ self.assertAlmostEqual(0.0, (S-ip)/ip)
+
+ def test_int_g_bd_is_I_bd(self):
+
+ import scipy.integrate
+ import math
+
+ D = 1e-12
+ t = 1e-6
+ sigma = 1e-8
+ r0 = 1e-9
+
+ ibd = mod.I_bd(sigma, t, D)
+ #print ibd
+ result = scipy.integrate.quad(mod.g_bd, sigma,
+ sigma + 6 * math.sqrt(6 * D * t),
+ args=(sigma, t, D))
+ igbd = result[0]
+ #print igbd
+ self.failIf(ibd == 0)
+ self.assertAlmostEqual(0.0, (ibd-igbd)/ibd)
+
+
+ def test_int_g_bd_is_I_bd_smallt(self):
+
+ import scipy.integrate
+
+ D = 1e-12
+ t = 1e-20
+ sigma = 1e-8
+ r0 = 1e-9
+
+ ibd = mod.I_bd(sigma, t, D)
+ #print ibd
+ result = scipy.integrate.quad(mod.g_bd, sigma, sigma +
+ 6 * math.sqrt(6 * D * t),
+ args=(sigma, t, D))
+ igbd = result[0]
+ #print igbd
+ self.failIf(ibd == 0)
+ self.assertAlmostEqual(0.0, (ibd-igbd)/ibd)
+
+
+ def test_I_bd_r_large_is_I_bd(self):
+
+ D = 1e-12
+ t = 1e-10
+ sigma = 1e-8
+ r0 = 1e-9
+
+ ibd = mod.I_bd(sigma, t, D)
+ ibdr = mod.I_bd_r(sigma + 6 * math.sqrt(6 * D * t), sigma, t, D)
+ #print ibd, ibdr
+
+ self.assertAlmostEqual(0.0, (ibd-ibdr)/ibd)
+
+
+ def test_int_g_bd_is_I_bd_r(self):
+
+ import scipy.integrate
+ import math
+
+ D = 1e-12
+ t = 1e-7
+ sigma = 1e-8
+
+ r_max = 6 * math.sqrt(6 * D * t)
+
+ ibd = mod.I_bd_r(sigma, sigma, t, D)
+ self.failIf(ibd != 0.0)
+
+ N = 20
+ for i in range(1, N):
+ r = sigma + r_max / N * i
+ ibd = mod.I_bd_r(r, sigma, t, D)
+ result = scipy.integrate.quad(mod.g_bd, sigma, r,
+ args=(sigma, t, D))
+ igbd = result[0]
+
+ self.failIf(ibd == 0)
+ self.assertAlmostEqual(0.0, (ibd-igbd)/ibd)
+
+
+ def test_drawR_gbd(self):
+
+ import scipy.integrate
+ import math
+
+ D = 1e-12
+ t = 1e-8
+ sigma = 1e-8
+
+ r = mod.drawR_gbd(0.0, sigma, t, D)
+ self.assertEqual(r, sigma)
+
+ r = mod.drawR_gbd(0.5, sigma, t, D)
+ self.failIf(r <= sigma)
+ #print 'rr', r
+
+ r = mod.drawR_gbd(1.0, sigma, t, D)
+ self.failIf(r <= sigma)
+ #print 'rr', r
+
+ def test_p_reaction_irr_t_inf(self):
+
+ D = 1e-12
+ t = numpy.inf
+ sigma = 1e-8
+ r0 = 1.1e-8
+ kf = 1e-16
+ kr = 10
+ kD = 4 * numpy.pi * sigma * D
+
+ alpha = (1 + (kr / kD)) * math.sqrt(D) / sigma
+
+ pr = mod.p_reaction_irr(t, r0, kf, D, sigma, alpha, kD)
+ prinf = mod.p_reaction_irr_t_inf(r0, kf, sigma, kD)
+
+ #print pr, prinf
+
+ self.assertAlmostEqual(pr, prinf)
+
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/test/geometry_test.cpp b/ecell4/egfrd/legacy/test/geometry_test.cpp
new file mode 100644
index 0000000..90aaf7f
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/geometry_test.cpp
@@ -0,0 +1,30 @@
+#define BOOST_TEST_MODULE "linear_algebra_test"
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+#include "utils/array_helper.hpp"
+#include "geometry.hpp"
+
+BOOST_AUTO_TEST_CASE(test_rotate_vector)
+{
+ {
+ boost::array<double, 3> const r(rotate_vector(array_gen(1., 0., 0.),
+ array_gen(1., 0., 0.), .1));
+ BOOST_CHECK_EQUAL(r[0], 1.);
+ BOOST_CHECK_EQUAL(r[1], 0.);
+ BOOST_CHECK_EQUAL(r[2], 0.);
+ }
+
+ {
+ boost::array<double, 3> const r(rotate_vector(array_gen(1., 0., 0.),
+ array_gen(0., 0., 1.), M_PI));
+ BOOST_CHECK_CLOSE(r[0], -1., 0.000000001);
+ // r[1]{1.2246063538223773e-16}
+ BOOST_CHECK_SMALL(r[1], 0.000000001);
+ BOOST_CHECK_CLOSE(r[2], 0., 0.0000000001);
+ }
+}
diff --git a/ecell4/egfrd/legacy/test/linear_algebra_test.cpp b/ecell4/egfrd/legacy/test/linear_algebra_test.cpp
new file mode 100644
index 0000000..398338c
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/linear_algebra_test.cpp
@@ -0,0 +1,23 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "linear_algebra_test"
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <boost/test/included/unit_test.hpp>
+#include "linear_algebra.hpp"
+
+BOOST_AUTO_TEST_CASE(test_is_matrix)
+{
+ BOOST_CHECK((!is_matrix<boost::multi_array<int, 1>, 0>::value));
+ BOOST_CHECK((is_matrix<boost::multi_array<int, 1>, 1>::value));
+ BOOST_CHECK((!is_matrix<boost::multi_array<int, 1>, 2>::value));
+ BOOST_CHECK((!is_matrix<boost::multi_array<int, 2>, 0>::value));
+ BOOST_CHECK((!is_matrix<boost::multi_array<int, 2>, 1>::value));
+ BOOST_CHECK((is_matrix<boost::multi_array<int, 2>, 2>::value));
+ BOOST_CHECK((!is_matrix<boost::multi_array<int, 2>, 3>::value));
+}
diff --git a/ecell4/egfrd/legacy/test/model_test.cpp b/ecell4/egfrd/legacy/test/model_test.cpp
new file mode 100644
index 0000000..ad72bbf
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/model_test.cpp
@@ -0,0 +1,123 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "model"
+
+#include <boost/test/included/unit_test.hpp>
+#include <memory>
+#include "Model.hpp"
+#include "NetworkRules.hpp"
+#include "utils/array_helper.hpp"
+#include "SpeciesType.hpp"
+
+BOOST_AUTO_TEST_CASE(basic)
+{
+ Model m;
+
+ boost::shared_ptr<SpeciesType> s1(new SpeciesType());
+ (*s1)["name"] = "S";
+ (*s1)["D"] = "1.5e-12";
+ (*s1)["radius"] = "5e-9";
+
+ boost::shared_ptr<SpeciesType> s2(new SpeciesType());
+ (*s2)["name"] = "P";
+ (*s2)["D"] = "1e-12";
+ (*s2)["radius"] = "7e-9";
+
+ m.add_species_type(s1);
+ m.add_species_type(s2);
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen<SpeciesTypeID>(), .2));
+
+ BOOST_CHECK_THROW(
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen<SpeciesTypeID>(), .2)),
+ already_exists);
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen(s2->id()), .2));
+
+ BOOST_CHECK_THROW(
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen(s2->id()), .2)),
+ already_exists);
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen(s1->id(), s2->id()), .2));
+
+ BOOST_CHECK_THROW(
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen(s1->id(), s2->id()), .2)),
+ already_exists);
+
+ BOOST_CHECK_THROW(
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen(s2->id(), s1->id()), .2)),
+ already_exists);
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s2->id(), array_gen(s2->id(), s1->id()), .2));
+
+ BOOST_CHECK_THROW(
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s2->id(), array_gen(s1->id(), s2->id()), .2)),
+ already_exists);
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), s2->id(), array_gen(s2->id(), s1->id()), .2));
+
+ BOOST_CHECK_THROW(
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), s2->id(), array_gen(s2->id(), s1->id()), .2)),
+ already_exists);
+
+}
+
+BOOST_AUTO_TEST_CASE(query_reaction_rule)
+{
+ Model m;
+
+ boost::shared_ptr<SpeciesType> s1(new SpeciesType());
+ (*s1)["name"] = "S";
+ (*s1)["D"] = "1.5e-12";
+ (*s1)["radius"] = "5e-9";
+
+ m.add_species_type(s1);
+
+ boost::shared_ptr<SpeciesType> s2(new SpeciesType());
+ (*s2)["name"] = "P";
+ (*s2)["D"] = "1e-12";
+ (*s2)["radius"] = "7e-9";
+
+ m.add_species_type(s2);
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen<SpeciesTypeID>(), .2));
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s1->id(), array_gen(s2->id()), .2));
+
+ m.network_rules().add_reaction_rule(
+ new_reaction_rule(s2->id(), array_gen<SpeciesTypeID>(), .2));
+
+ {
+ std::auto_ptr<NetworkRules::reaction_rule_generator> gen(
+ m.network_rules().query_reaction_rule(s1->id()));
+ BOOST_CHECK(cue(*gen, new_reaction_rule(s1->id(), array_gen<SpeciesTypeID>(), .2)));
+ }
+
+ {
+ std::auto_ptr<NetworkRules::reaction_rule_generator> gen(
+ m.network_rules().query_reaction_rule(s1->id()));
+ BOOST_CHECK(cue(*gen, new_reaction_rule(s1->id(), array_gen(s2->id()), .2)));
+ }
+
+ {
+ std::auto_ptr<NetworkRules::reaction_rule_generator> gen(
+ m.network_rules().query_reaction_rule(s1->id()));
+ BOOST_CHECK(!cue(*gen, new_reaction_rule(s1->id(), array_gen(s1->id()), .2)));
+ }
+}
+
diff --git a/ecell4/egfrd/legacy/test/p.py b/ecell4/egfrd/legacy/test/p.py
new file mode 100755
index 0000000..c9fcc6f
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/p.py
@@ -0,0 +1,205 @@
+#!/usr/bin/env python
+
+
+import sys
+
+import numpy
+from matplotlib.pylab import *
+
+
+import _gfrd
+
+N_A = 6.0221367e23
+
+
+sigma = 1e-8
+#r0 = sigma
+D = 1e-12
+#kf = 1000 * sigma * D
+#kf=1e-8
+#kf=1e-10
+kf=1e-10
+#a = 1e-7
+a = sigma*5
+#r0 = a * (1.0-1e-7)
+r0 = sigma * 3
+#r0 = a * 0.999
+#r0 = (a-sigma) * 0.5 + sigma
+
+tau = sigma*sigma / D
+#T = tau * .1
+#T = 1e-300
+T = 1e-2
+
+rmin = sigma
+
+
+def plot_p_survival(gf, T):
+
+ N = 1000
+
+ x = numpy.mgrid[0:T:T/N]
+ parray1 = numpy.array([gf.p_survival(t) for t in x])
+ plot(x, parray1, '-', label='psurvival')
+
+
+
+
+def plot_p_survival_i(gf):
+
+ N = 1000
+
+ x = range(N)
+ parray1 = numpy.array([gf.p_survival_i_exp(i, T, r0) for i in x])
+ print len(parray1[:-1]), len(parray1[1:])
+ parray2 = parray1[:-1:2] + parray1[1::2]
+ parray2 = parray2[:-1:2] + parray2[1::2]
+ plot(range(len(parray2)), parray2, '-', label='psurvival_i')
+ plot(range(len(parray2)), parray2.cumsum(), '-', label='psurvival_i_sum')
+ #plot(range(N), parray1, '.', label='psurvival_i')
+
+def plot_p_survival_alpha(gf):
+
+ N = 1000
+
+ alpha = numpy.array(range(N)) * 1e-3
+ parray1 = numpy.array([gf.p_survival_i_alpha(al, T, r0) for al in alpha])
+ print len(parray1[:-1]), len(parray1[1:])
+ parray2 = parray1[:-1:2] + parray1[1::2]
+ parray2 = parray2[:-1:2] + parray2[1::2]
+ #plot(range(len(parray2)), parray2, '-', label='psurvival_i')
+ #plot(range(len(parray2)), parray2.cumsum(), '-', label='psurvival_i_sum')
+ plot(alpha, parray1, '.', label='psurvival_i')
+
+
+
+def plot_p_leaveas(gf, t):
+
+ N = 100000
+
+ tmax = 1e-3
+ tmin = 1e-10
+
+
+ ttick = (tmax - tmin) / N
+ tarray = numpy.mgrid[tmin:tmax:ttick]
+
+ parray1 = array([1 - gf.p_survival(t, r0) for t in tarray])
+ semilogx(tarray , parray1, '-', label='psurvival')
+
+ gf2 = _gfrd.GreensFunction3DRadInf(D, kf, sigma)
+ parray2 = array([1 - gf2.p_survival(t, r0) for t in tarray])
+ semilogx(tarray , parray2, '-', label='psurvival basic')
+
+# parray2 = array([gf.p_leavea(t, r0) for t in tarray])
+# parray2 = 1 - parray2# / gf.p_leavea(0, r0)
+# semilogx(tarray , parray2, '-', label='pleavea')
+
+# parray3 = array([gf.p_leaves(t, r0) for t in tarray])
+# parray3 = 1 - parray3# / gf.p_leaves(0, r0)
+# semilogx(tarray , parray3, '-', label='pleaves')
+
+# semilogx(tarray , parray2 + parray3 - 1, '-', label='s+a')
+
+ #semilogx(tarray , parray2 + parray3, '-', label='a+s')
+
+
+def plot_leaveas(gf, t):
+
+ N = 3000
+
+ #tmax = 2.4e-5
+ #tmin = 1.1e-5
+ tmax = 2.5e-2
+ tmin = 2.2e-8
+
+ ttick = (tmax - tmin) / N
+ tarray = numpy.mgrid[tmin:tmax:ttick]
+
+ #parray1 = array([1 - gf.p_survival(t, r0) for t in tarray])
+ #semilogx(tarray , parray1, '-', label='psurvival')
+
+ parray2 = array([gf.leavea(t, r0) * 4 * numpy.pi * a * a
+ for t in tarray])
+ parray3 = array([gf.leaves(t, r0) * 4 * numpy.pi * sigma * sigma
+ for t in tarray])
+ parray4 = array([gf.dp_survival(t, r0) for t in tarray])
+
+ #semilogx(tarray, parray2 / (parray2+parray3), '-', label='leavea')
+ semilogx(tarray, parray2, '-', label='leavea')
+ semilogx(tarray, parray3, '-', label='leaves')
+ #semilogx(tarray, parray3 / (parray2+parray3), '-', label='leaves')
+ #semilogx(tarray, parray4 / gf.dp_survival(0,r0) , '-', label='dp_survival')
+ #semilogx(tarray, (parray2 + parray3)/(parray2[0]+parray3[0]) , '-', label='a+s')
+
+ #semilogx(tarray , parray2, '-', label='a')
+ #semilogx(tarray , parray3, '-', label='s')
+
+
+
+
+def plot_p_int_r(gf, t):
+
+ N = 10000
+
+ rmax = min(a, r0 + 4 * math.sqrt(6 * D * t))
+ #rmax = a
+ #rmin = max(sigma, r0 - 4 * math.sqrt(6 * D * t))
+ #rmin = max(0, r0 - 4 * math.sqrt(6 * D * t))
+ rmin = 0
+
+ rtick = (rmax - rmin) / N
+ rarray = numpy.mgrid[rmin:rmax:rtick]
+
+ #surv = gf.p_survival(t, r0)
+ surv = gf.p_survival(t)
+ print surv
+ #parray = array([gf.p_int_r(r, t, r0) for r in rarray]) / surv
+ parray = array([gf.p_int_r(r, t) for r in rarray]) / surv
+
+ plot(rarray / sigma , parray, '-', label='f')
+
+
+def plot_ip_theta(gf, r, t):
+
+ N = 300
+
+ thetamax = 0
+ thetamin = numpy.pi
+
+ thetatick = (thetamax - thetamin) / N
+ thetaarray = numpy.mgrid[thetamin:thetamax:thetatick]
+
+ p0 = gf.p_0(t, r, r0) * 2
+ parray = array([gf.ip_theta(theta, r, r0, t)
+ for theta in thetaarray])
+ parray /= p0
+
+ plot(thetaarray, parray, '-', label='f')
+
+def p(r, t):
+ surv = gf.p_survival(t, r0)
+ return gf.p_int_r(r, t, r0) / surv
+
+if __name__ == '__main__':
+
+ #gf = _gfrd.GreensFunction3DRadAbs(D, kf, sigma)
+ #gf = _gfrd.GreensFunction3DAbs(D)
+ gf = _gfrd.GreensFunction3DAbsSym(D)
+ gf.seta(a)
+
+ #plot_p_int_r(gf, T)
+ plot_p_int_r(gf, 1e-6)
+ #plot_p_survival(gf, T)
+
+ #plot_ip_theta(gf, r0, T)
+ #plot_p_leaveas(gf, r0)
+ #plot_leaveas(gf, r0)
+ #plot_p_survival_i(gf)
+ #plot_p_survival_alpha(gf)
+
+ #xlabel('r / sigma')
+ #ylabel('p_irr')
+ legend()
+ show()
+
diff --git a/ecell4/egfrd/legacy/test/pointer_as_ref_test.cpp b/ecell4/egfrd/legacy/test/pointer_as_ref_test.cpp
new file mode 100644
index 0000000..2030f3f
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/pointer_as_ref_test.cpp
@@ -0,0 +1,28 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "pointer_as_ref"
+
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/test_case_template.hpp>
+
+#include "utils/pointer_as_ref.hpp"
+
+BOOST_AUTO_TEST_CASE(basic)
+{
+ int a = 0;
+ pointer_as_ref<int, int*> b(&a);
+ static_cast<int&>(b) = 1;
+ BOOST_CHECK_EQUAL(a, 1);
+}
+
+BOOST_AUTO_TEST_CASE(reference_holder)
+{
+ int a = 0;
+ int *b = 0;
+ pointer_as_ref<int, int*&> c(b);
+ b = &a;
+ static_cast<int&>(c) = 1;
+ BOOST_CHECK_EQUAL(a, 1);
+}
diff --git a/ecell4/egfrd/legacy/test/position_test.cpp b/ecell4/egfrd/legacy/test/position_test.cpp
new file mode 100644
index 0000000..563be2d
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/position_test.cpp
@@ -0,0 +1,66 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "position"
+
+#include <boost/config.hpp>
+#include <boost/test/included/unit_test.hpp>
+#include <boost/test/test_case_template.hpp>
+#include <boost/test/floating_point_comparison.hpp>
+#include <boost/mpl/list.hpp>
+
+#include "position.hpp"
+
+typedef boost::mpl::list3<long double, double, float> scalar_types;
+
+template<typename T_>
+struct get_tolerance
+{
+};
+
+template<>
+struct get_tolerance<float>
+{
+ BOOST_STATIC_CONSTANT(float, value = 1e-8);
+};
+
+template<>
+struct get_tolerance<double>
+{
+ BOOST_STATIC_CONSTANT(double, value = 1e-17);
+};
+
+template<>
+struct get_tolerance<long double>
+{
+ BOOST_STATIC_CONSTANT(long double, value = 1e-26);
+};
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(distance_sq, T_, scalar_types)
+{
+ typedef ::position<T_> position;
+
+ BOOST_CHECK_CLOSE((T_)3.0f,
+ position(1, 1, 1).distance_sq(position(0, 0, 0)),
+ get_tolerance<T_>::value);
+ BOOST_CHECK_CLOSE((T_)3.0f,
+ position(1, 2, 1).distance_sq(position(0, 1, 0)),
+ get_tolerance<T_>::value);
+ BOOST_CHECK_CLOSE((T_)0.75f,
+ position(0.5, 0.5, 1).distance_sq(position(0, 1, 0.5)),
+ get_tolerance<T_>::value);
+}
+
+BOOST_AUTO_TEST_CASE_TEMPLATE(add_op, T_, scalar_types)
+{
+ typedef ::position<T_> position;
+
+ BOOST_CHECK_EQUAL(position(1, 1, 1),
+ position(1, 1, 1) + position(0, 0, 0));
+ BOOST_CHECK_EQUAL(position(1, 3, 1),
+ position(1, 2, 1) + position(0, 1, 0));
+ BOOST_CHECK_EQUAL(position(0.5, 1.5, 1.5),
+ position(0.5, 0.5, 1) + position(0, 1, 0.5));
+}
+
diff --git a/ecell4/egfrd/legacy/test/py_range_converters_test.cpp b/ecell4/egfrd/legacy/test/py_range_converters_test.cpp
new file mode 100644
index 0000000..3ba166d
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/py_range_converters_test.cpp
@@ -0,0 +1,24 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "py_range_converters_test"
+
+#include <boost/test/included/unit_test.hpp>
+#include "peer/wrappers/range/pyiterable_range.hpp"
+
+BOOST_AUTO_TEST_CASE(pyiterable_range_test)
+{
+ Py_InitializeEx(0);
+ {
+ boost::python::list pylist;
+ pylist.append(1);
+ pylist.append(2);
+ pylist.append(3);
+ peer::wrappers::pyiterable_range<int> wrapper(pylist);
+
+ BOOST_CHECK_EQUAL(size(wrapper), boost::python::len(pylist));
+ }
+ Py_Finalize();
+}
+
diff --git a/ecell4/egfrd/legacy/test/range_support_test.cpp b/ecell4/egfrd/legacy/test/range_support_test.cpp
new file mode 100644
index 0000000..33bfa51
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/range_support_test.cpp
@@ -0,0 +1,46 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "range_support_test"
+
+#include <boost/test/included/unit_test.hpp>
+#include <list>
+#include <vector>
+#include "utils/range.hpp"
+#include "utils/range_support.hpp"
+
+struct fn_t {
+ void operator()(int v)
+ {
+ value = v;
+ }
+
+ fn_t(): value(-1) {}
+
+ int value;
+};
+
+BOOST_AUTO_TEST_CASE(test_check_range_iterator_category_mf)
+{
+ BOOST_CHECK((check_range_iterator_category<int[4], boost::random_access_traversal_tag>::value));
+ BOOST_CHECK((check_range_iterator_category<std::vector<int>, boost::random_access_traversal_tag>::value));
+ BOOST_CHECK((!check_range_iterator_category<std::list<int>, boost::random_access_traversal_tag>::value));
+}
+
+BOOST_AUTO_TEST_CASE(test_call_with_size_if_randomly_accessible)
+{
+ {
+ int test[4];
+ fn_t fn;
+ call_with_size_if_randomly_accessible(fn, test);
+ BOOST_CHECK_EQUAL(fn.value, 4);
+ }
+
+ {
+ fn_t fn;
+ call_with_size_if_randomly_accessible(fn, std::list<int>());
+ BOOST_CHECK_EQUAL(fn.value, -1);
+ }
+}
+
diff --git a/ecell4/egfrd/legacy/test/sorted_list_test.cpp b/ecell4/egfrd/legacy/test/sorted_list_test.cpp
new file mode 100644
index 0000000..99ce5ac
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/sorted_list_test.cpp
@@ -0,0 +1,21 @@
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif /* HAVE_CONFIG_H */
+
+#define BOOST_TEST_MODULE "sorted_list"
+
+#include <boost/test/included/unit_test.hpp>
+#include <vector>
+#include "sorted_list.hpp"
+
+BOOST_AUTO_TEST_CASE(regression)
+{
+ sorted_list<std::vector<int> > a;
+ a.push(299);
+ a.push(300);
+ a.push(301);
+ BOOST_CHECK(a.erase(299));
+ BOOST_CHECK(a.end() == a.find(299));
+ BOOST_CHECK(a.end() != a.find(300));
+ BOOST_CHECK(a.end() != a.find(301));
+}
diff --git a/ecell4/egfrd/legacy/test/test.py b/ecell4/egfrd/legacy/test/test.py
new file mode 100755
index 0000000..94fd574
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/test.py
@@ -0,0 +1,239 @@
+#!/usr/bin/env python
+import _gfrd
+import math
+import random
+
+import numpy
+
+#print gfrd.distance_sq(numpy.array((1.,2.,3.)), numpy.array((4.,5.,6., )))
+
+def test_draw_time_single():
+
+ D = 1e-12
+
+ a = 1e-7
+
+ gf = _gfrd.GreensFunction3DAbsSym(D)
+ #gf.seta(a)
+
+ for i in range(150000):
+ rnd = random.random()
+ t = gf.drawTime(rnd, a)
+
+ t = gf.drawTime(.5, a)
+ print t
+
+
+def test_drawR_single():
+
+ D = 1e-12
+ t = 1.38e-3
+
+ a = 1e-7
+
+ gf = _gfrd.GreensFunction3DAbsSym(D)
+
+ for i in range(50000):
+ rnd = random.random()
+ r = gf.drawR(rnd, t, a)
+
+ r = gf.drawR(.5, t, a)
+ print r
+
+
+
+
+def test_alpha0():
+
+ D = 1e-12
+ Sigma = 1e-8
+ kf = 1e-18
+
+ a = 2e-7
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+ maxerror = 0
+
+ for i in range(100):
+ alpha = gf.alpha0_i(i)
+ error = abs(gf.f_alpha0(alpha))
+ maxerror = max(error, maxerror)
+
+ if abs(maxerror) > 1e-8:
+ print 'failed: alpha_survival_n: maxerror = ', maxerror
+
+
+def test_alpha():
+
+ D = 1e-12
+ Sigma = 1e-8
+ kf = 1e-18
+
+ a = 2e-7
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+ maxerror = 0
+
+ n = 30
+ for i in range(1,200):
+ alpha = gf.alpha_i(i, n)
+ error = abs(gf.f_alpha(alpha, n))
+ #error = abs(gf.f_alpha0(alpha))
+ print error
+ maxerror = max(error, maxerror)
+
+ if abs(maxerror) > 1e-8:
+ print 'alpha_i: maxerror = ', maxerror
+
+
+def test_p_survival():
+
+ t = 1e-7
+ D = 1e-12
+ Sigma = 1e-8
+ kf = 1e-18
+
+ r0 = 5e-8
+ a = 6e-8
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+
+ for i in range(1000):
+ gf.p_survival(t, r0)
+
+ print gf.p_survival(t, r0)
+
+
+
+def test_draw_time():
+
+ D = 1e-12
+ Sigma = 1e-8
+ kf = 1e-8
+
+ r0 = 5e-8
+ a = 1e-5
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+
+ #for i in range(20000):
+ # rnd = random.random()
+ # t = gf.drawTime(rnd, r0)
+ # gf.drawEventType(rnd, r0, t)
+
+ t = gf.drawTime(.5, r0)
+ type = gf.drawEventType(.5, r0, t)
+ print t, type
+
+
+def test_drawR():
+
+ t = 1e-8
+ D = 1e-12
+ Sigma = 1e-8
+ kf = 1e-8
+
+ r0 = 5e-8
+ a = 1e-7
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+
+ for i in range(1000):
+ rnd = random.random()
+ t = gf.drawR(rnd, r0, t)
+
+ t = gf.drawR(rnd, r0, t)
+ print t
+
+
+def test_f_alpha():
+
+ t = 1e-8
+ D = 1e-12
+ Sigma = 1e-8
+ kf = 1e-18
+
+ r0 = 5e-8
+ a = 1e-7
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+
+ n = 0
+ for i in range(1,1000):
+ f = gf.f_alpha(1e6 * i, n)
+ print f
+
+
+def test_draw_theta():
+
+ t = 1e-7
+ D = 1e-12
+ Sigma = 5e-9
+ kf = 1e-13
+
+ r = 1.05e-8
+ r0 = 1.05e-8
+ a = 1.1e-8
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+
+ for i in range(20000):
+ rnd = random.random()
+ theta = gf.drawTheta(rnd, r, r0, t)
+
+ theta = gf.drawTheta(0.5, r, r0, t)
+ print theta
+
+
+def test_draw_theta_at_a():
+
+ t = 1e-3
+ D = 1e-12
+ Sigma = 1e-8
+ kf = 1e-8
+
+ r0 = 0.999e-7
+ a = 1e-7
+
+ gf = _gfrd.GreensFunction3DRadAbs(D, kf, Sigma)
+ gf.seta(a)
+
+# for i in range(200):
+# rnd = random.random()
+# theta = gf.drawTheta(rnd, r, r0, t)
+
+ theta = gf.drawTheta(0.5, a, r0, t)
+ print theta
+
+
+
+#for i in range(1000):
+# print gf.drawR(0.9, r0, t)
+
+
+#test_alpha0()
+
+
+#test_p_survival()
+#test_draw_time()
+#test_drawR()
+
+#test_draw_time_single()
+#test_drawR_single()
+
+#test_f_alpha()
+
+
+
+#test_draw_theta()
+#test_draw_theta_at_a()
+
+#test_alpha()
+
diff --git a/ecell4/egfrd/legacy/test/utils_test.py b/ecell4/egfrd/legacy/test/utils_test.py
new file mode 100755
index 0000000..bc28711
--- /dev/null
+++ b/ecell4/egfrd/legacy/test/utils_test.py
@@ -0,0 +1,94 @@
+#!/usr/bin/env python
+
+import unittest
+
+import numpy
+
+from utils import *
+
+class UtilsTestCase(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def tearDown(self):
+ pass
+
+ def test_cyclic_transpose(self):
+
+ pos = cyclic_transpose(numpy.array([1,1,1]), numpy.array([1,1,1]), 10)
+ self.failIf(not pos[0] == pos[1] == pos[2] == 1)
+
+ pos = cyclic_transpose(numpy.array([8,8,8]), numpy.array([1,1,1]), 10)
+ self.failIf(not pos[0] == pos[1] == pos[2] == -2)
+
+ pos = cyclic_transpose(numpy.array([1,1,1]), numpy.array([8,8,8]), 10)
+ self.failIf(not pos[0] == pos[1] == pos[2] == 11)
+
+ pos = cyclic_transpose(numpy.array([1,8,1]), numpy.array([8,1,8]), 10)
+ self.failIf(not (pos[0] == pos[2] == 11 and pos[1] == -2))
+
+
+ def test_random_unit_vector(self):
+
+ for i in range(1000):
+ v = random_unit_vector()
+ self.assertAlmostEqual(length(v), 1.0, 15)
+
+
+ def test_random_vector(self):
+
+ for i in range(1000):
+ r = numpy.random.uniform() * 1e3
+ v = random_vector(r)
+ self.assertAlmostEqual(length(v), r, 12)
+
+ def test_normalize(self):
+
+ for i in range(1000):
+ r = numpy.random.uniform(size=3) * 1e3
+ l = numpy.random.uniform()
+ v = normalize(r,l)
+ self.assertAlmostEqual(length(v), l, 12)
+
+
+ def test_spherical_cartesian(self):
+
+ for i in range(1000):
+ r = numpy.random.uniform() * 1e3
+ v = random_vector(r)
+ v2 = spherical_to_cartesian(cartesian_to_spherical(v))
+ diff = abs(v - v2).sum()
+ self.assertAlmostEqual(diff, 0, 10)
+
+ def test_cartesian_spherical(self):
+
+ for i in range(1000):
+ v = random_unit_vector_s()
+ v[0] *= 1e3
+ v2 = cartesian_to_spherical(spherical_to_cartesian(v))
+ diff = abs(v - v2).sum()
+ self.assertAlmostEqual(diff, 0, 10)
+
+ def test_calculate_pair_CoM(self):
+
+ #FIXME: more serious test is needed.
+
+ def _calculate_pair_com(pos1, pos2, D1, D2, world_size):
+ pos2t = cyclic_transpose(pos2, pos1, world_size)
+ return ((D2 * pos1 + D1 * pos2t) / (D1 + D2)) % world_size
+
+ for i in range(1000):
+ pos1 = numpy.random.uniform(size=3)
+ pos2 = numpy.random.uniform(size=3)
+ D1 = numpy.random.uniform()
+ D2 = numpy.random.uniform()
+ wsize = 10
+ com1 = calculate_pair_CoM(pos1, pos2, D1, D2, wsize)
+ com2 = _calculate_pair_com(pos1, pos2, D1, D2, wsize)
+ diff = abs(com1 - com2).sum()
+ self.assertAlmostEqual(diff, 0, 10)
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/ecell4/egfrd/legacy/wscript b/ecell4/egfrd/legacy/wscript
new file mode 100644
index 0000000..1a7ee11
--- /dev/null
+++ b/ecell4/egfrd/legacy/wscript
@@ -0,0 +1,161 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+from waflib.Tools import waf_unit_test, python
+from waflib.Task import Task
+from waflib import Logs
+from waflib import Utils
+import os
+import glob
+
+top = '.'
+out = 'build'
+
+'''
+cppfiles = [
+ #'EGFRDSimulatorWrapper.cpp',
+ 'epdp/Logger.cpp',
+ 'epdp/ConsoleAppender.cpp',
+ 'epdp/utils.cpp',
+ 'epdp/findRoot.cpp',
+ 'epdp/funcSum.cpp',
+ 'epdp/GreensFunction1DAbsAbs.cpp',
+ 'epdp/GreensFunction1DRadAbs.cpp',
+ 'epdp/PairGreensFunction.cpp',
+ 'epdp/GreensFunction3D.cpp',
+ 'epdp/GreensFunction3DAbs.cpp',
+ 'epdp/GreensFunction3DAbsSym.cpp',
+ 'epdp/GreensFunction3DRadAbsBase.cpp',
+ 'epdp/GreensFunction3DRadAbs.cpp',
+ 'epdp/GreensFunction3DRadInf.cpp',
+ 'epdp/GreensFunction3DSym.cpp',
+ 'epdp/SphericalBesselGenerator.cpp',
+ 'epdp/BasicNetworkRulesImpl.cpp',
+ 'epdp/Model.cpp',
+ 'epdp/NetworkRules.cpp',
+ 'epdp/ParticleModel.cpp',
+ 'epdp/SpeciesType.cpp',
+ 'epdp/StructureType.cpp',
+ ]
+'''
+
+cppfiles = [
+ #'EGFRDSimulatorWrapper.cpp',
+ 'Logger.cpp',
+ 'ConsoleAppender.cpp',
+ 'utils.cpp',
+ 'findRoot.cpp',
+ 'funcSum.cpp',
+ 'GreensFunction1DAbsAbs.cpp',
+ 'GreensFunction1DRadAbs.cpp',
+ 'PairGreensFunction.cpp',
+ 'GreensFunction3D.cpp',
+ 'GreensFunction3DAbs.cpp',
+ 'GreensFunction3DAbsSym.cpp',
+ 'GreensFunction3DRadAbsBase.cpp',
+ 'GreensFunction3DRadAbs.cpp',
+ 'GreensFunction3DRadInf.cpp',
+ 'GreensFunction3DSym.cpp',
+ 'SphericalBesselGenerator.cpp',
+ 'BasicNetworkRulesImpl.cpp',
+ #'Model.cpp',
+ 'NetworkRules.cpp',
+ #'ParticleModel.cpp',
+ 'SpeciesType.cpp',
+ 'StructureType.cpp',
+ ]
+
+def options(opt):
+ opt.load('compiler_cxx waf_unit_test boost')
+
+def configure(conf):
+ conf.load('compiler_cxx waf_unit_test python boost')
+ conf.check_cxx(lib = 'gsl')
+ conf.check_cxx(lib = 'gslcblas')
+ conf.check_cxx(lib = 'm')
+ conf.check_python_module('scipy')
+
+ conf.check_cxx(fragment='''
+#include <math.h>
+int main() { double a = INFINITY; return (int)a * 0; }
+''',
+ define_name='HAVE_DECL_INFINITY',
+ mandatory=False)
+ conf.check_cxx(fragment='''
+#include <math.h>
+int main() { isfinite(0.); return 0; }
+''',
+ define_name='HAVE_ISFINITE',
+ mandatory=False)
+ conf.check_cxx(fragment='''
+#include <math.h>
+int main() { double a, b; sincos(0., &a, &b); return 0; }
+''',
+ define_name='HAVE_SINCOS',
+ mandatory=False)
+
+ # conf.check_cxx(lib = 'hdf5')
+ # conf.check_cxx(lib = 'hdf5_cpp')
+
+ # conf.check_boost(lib = 'regex')
+ #conf.check_cxx(lib = 'ecell4-core')
+
+ conf.write_config_header('epdp/config.h', guard='__ECELL4_EGFRD_CONFIG_H_WAF')
+ #conf.recurse(subdirs)
+
+
+def pre(bld):
+ sjy_table = bld.path.find_or_declare('epdp/SphericalBesselTable.hpp')
+ if not os.path.exists(sjy_table.abspath()):
+ bld.exec_command(' '.join([
+ bld.env['PYTHON'][0],
+ #bld.path.find_resource('epdp/make_sjy_table.py').abspath(),
+ bld.path.find_resource('make_sjy_table.py').abspath(),
+ sjy_table.abspath(),
+ ]))
+ Utils.check_dir(bld.env['PREFIX'] + '/include/ecell4/egfrd_impl/epdp')
+ bld.exec_command(' '.join([
+ #'cp', sjy_table.abspath(), '${PREFIX}/include/ecell4/egfrd_impl/epdp/.']))
+ 'cp', sjy_table.abspath(), bld.env['PREFIX'] + '/include/ecell4/egfrd_impl/epdp/.']))
+ #cjy_table = bld.path.find_or_declare('epdp/CylindricalBesselTable.hpp')
+ cjy_table = bld.path.find_or_declare('epdp/CylindricalBesselTable.hpp')
+ if not os.path.exists(cjy_table.abspath()):
+ bld.exec_command(' '.join([
+ bld.env['PYTHON'][0],
+ #bld.path.find_resource('epdp/make_cjy_table.py').abspath(),
+ bld.path.find_resource('make_cjy_table.py').abspath(),
+ cjy_table.abspath(),
+ ]))
+ Utils.check_dir(bld.env['PREFIX'] + '/include/ecell4/egfrd_impl/epdp')
+ bld.exec_command(' '.join([
+ #'cp', cjy_table.abspath(), '${PREFIX}/include/ecell4/egfrd_impl/epdp/.']))
+ 'cp', cjy_table.abspath(), bld.env['PREFIX'] + '/include/ecell4/egfrd_impl/epdp/.']))
+
+def build(bld):
+ bld.add_pre_fun(pre)
+
+ #bld.install_files(
+ # '${PREFIX}/include/ecell4/egfrd', hppfiles)
+ bld.install_files(
+ '${PREFIX}/include/ecell4/egfrd_impl', ['epdp/config.h'])
+
+ bld.install_files(
+ '${PREFIX}/include/ecell4/egfrd_impl', glob.glob('*.hpp'))
+ bld.install_files(
+ '${PREFIX}/include/ecell4/egfrd_impl', ['compat.h'])
+ bld.install_files(
+ '${PREFIX}/include/ecell4/egfrd_impl/utils', glob.glob('utils/*.hpp'))
+
+ bld.shlib(
+ source = cppfiles,
+ includes = ['.', 'epdp'],
+ defines = ['HAVE_CONFIG_H', 'HAVE_INLINE'],
+ #lib = ['ecell4-core', 'gsl', 'gslcblas', 'm', 'hdf5', 'hdf5_cpp'],
+ lib = ['ecell4-core', 'gsl', 'gslcblas', 'm', 'hdf5', 'hdf5_cpp'],
+ use = ['BOOST'],
+ target = 'ecell4_egfrd_intgl')
+
+ #bld.recurse(subdirs)
+
+ #bld.add_post_fun(summary)
+ #bld.options.all_tests = True
diff --git a/ecell4/egfrd/linear_algebra.hpp b/ecell4/egfrd/linear_algebra.hpp
new file mode 100644
index 0000000..ad5f55d
--- /dev/null
+++ b/ecell4/egfrd/linear_algebra.hpp
@@ -0,0 +1,438 @@
+#ifndef LINEAR_ALGEBRA_HPP
+#define LINEAR_ALGEBRA_HPP
+
+#include <algorithm>
+#include <cmath>
+#include <gsl/gsl_pow_int.h>
+#include <boost/preprocessor/tuple/elem.hpp>
+#include <boost/preprocessor/repetition/repeat.hpp>
+#include <boost/preprocessor/repetition/enum_params.hpp>
+#include <boost/preprocessor/repetition/enum_trailing_params.hpp>
+#include <boost/mpl/bool.hpp>
+#include <boost/mpl/and.hpp>
+#include <boost/type_traits/is_arithmetic.hpp>
+#include <boost/utility/enable_if.hpp>
+#include <boost/array.hpp>
+#include <boost/multi_array.hpp>
+#include <boost/preprocessor/repetition/repeat_from_to.hpp>
+
+#include "utils/array_traits.hpp"
+#include "freeFunctions.hpp"
+
+#define CREATE_VECTOR_LIMIT_REPEAT 16
+#define POPULATE_MATRIX_BY_VECTORS_LIMIT_REPEAT 16
+
+template<typename T_, std::size_t N_>
+struct is_vector: public boost::mpl::false_ {};
+
+template<typename T_, std::size_t N_>
+struct is_vector<boost::array<T_, N_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N_>
+struct is_matrix: public boost::mpl::false_ {};
+
+template<typename T_, std::size_t N_, typename Talloc_>
+struct is_matrix<boost::multi_array<T_, N_, Talloc_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N_>
+struct is_matrix<boost::detail::multi_array::sub_array<T_, N_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N_>
+struct is_matrix<boost::detail::multi_array::const_sub_array<T_, N_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N_>
+struct is_matrix<boost::detail::multi_array::multi_array_view<T_, N_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N_>
+struct is_matrix<boost::detail::multi_array::const_multi_array_view<T_, N_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N_>
+struct is_matrix<boost::multi_array_ref<T_, N_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N_, typename Tptr_>
+struct is_matrix<boost::const_multi_array_ref<T_, N_, Tptr_>, N_>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N1_, std::size_t N2_>
+struct is_matrix<boost::array<boost::array<T_, N1_>, N2_>, 2>: public boost::mpl::true_ {};
+
+template<typename T_, std::size_t N1_, std::size_t N2_>
+struct is_matrix<T_[N1_][N2_], 2>: public boost::mpl::true_ {};
+
+template<typename T_>
+struct is_scalar: public boost::is_arithmetic<T_> {};
+
+template<typename T_>
+struct is_vector2: public is_vector<T_, 2> {};
+
+template<typename T_>
+struct is_vector3: public is_vector<T_, 3> {};
+
+template<typename T_>
+struct matrix_adapter
+{
+};
+
+template<typename T_, std::size_t N_, typename Talloc_>
+struct matrix_adapter<boost::multi_array<T_, N_, Talloc_> >
+{
+ typedef boost::multi_array<T_, N_, Talloc_> matrix_type;
+ typedef typename matrix_type::size_type matrix_size_type;
+
+ static matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ return first.shape()[idx];
+ }
+};
+
+template<typename T_, std::size_t N_>
+struct matrix_adapter<boost::detail::multi_array::sub_array<T_, N_> >
+{
+ typedef boost::detail::multi_array::sub_array<T_, N_> matrix_type;
+ typedef typename matrix_type::size_type matrix_size_type;
+
+ static matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ return first.shape()[idx];
+ }
+};
+
+template<typename T_, std::size_t N_>
+struct matrix_adapter<boost::detail::multi_array::const_sub_array<T_, N_> >
+{
+ typedef boost::detail::multi_array::const_sub_array<T_, N_> matrix_type;
+ typedef typename matrix_type::size_type matrix_size_type;
+
+ static matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ return first.shape()[idx];
+ }
+};
+
+template<typename T_, std::size_t N_>
+struct matrix_adapter<boost::detail::multi_array::multi_array_view<T_, N_> >
+{
+ typedef boost::detail::multi_array::multi_array_view<T_, N_> matrix_type;
+ typedef typename matrix_type::size_type matrix_size_type;
+
+ static matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ return first.shape()[idx];
+ }
+};
+
+template<typename T_, std::size_t N_>
+struct matrix_adapter<boost::detail::multi_array::const_multi_array_view<T_, N_> >
+{
+ typedef boost::detail::multi_array::const_multi_array_view<T_, N_> matrix_type;
+ typedef typename matrix_type::size_type matrix_size_type;
+
+ matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ return first.shape()[idx];
+ }
+};
+
+template<typename T_, std::size_t N_>
+struct matrix_adapter<boost::multi_array_ref<T_, N_> >
+{
+ typedef boost::multi_array_ref<T_, N_> matrix_type;
+ typedef typename matrix_type::size_type matrix_size_type;
+
+ static matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ return first.shape()[idx];
+ }
+};
+
+template<typename T_, std::size_t N_, typename Tptr_>
+struct matrix_adapter<boost::const_multi_array_ref<T_, N_, Tptr_> >
+{
+ typedef boost::const_multi_array_ref<T_, N_, Tptr_> matrix_type;
+ typedef typename matrix_type::size_type matrix_size_type;
+
+ static matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ return first.shape()[idx];
+ }
+};
+
+template<typename T_, std::size_t N1_, std::size_t N2_>
+struct matrix_adapter<T_[N1_][N2_]>
+{
+ typedef T_ matrix_type[N1_][N2_];
+ typedef std::size_t matrix_size_type;
+
+ static matrix_size_type get_extent(matrix_type const& first,
+ std::size_t idx)
+ {
+ switch (idx)
+ {
+ case 0:
+ return N1_;
+ case 1:
+ return N2_;
+ default:
+ throw std::out_of_range("index out of range");
+ }
+ }
+};
+
+template<typename Tmat>
+inline std::size_t matrix_extent(Tmat const& mat, std::size_t dim)
+{
+ return matrix_adapter<Tmat>::get_extent(mat, dim);
+}
+
+template<typename T_>
+inline T_ add( T_ const& p1, T_ const& p2, typename boost::enable_if<is_scalar<T_> >::type* = 0)
+{
+ return p1 + p2;
+}
+
+template<typename T_>
+inline T_ subtract( T_ const& p1, T_ const& p2, typename boost::enable_if<is_scalar<T_> >::type* = 0)
+{
+ return p1 - p2;
+}
+
+template<typename T_>
+inline T_ multiply( T_ const& p1, T_ const& p2, typename boost::enable_if<is_scalar<T_> >::type* = 0)
+{
+ return p1 * p2;
+}
+
+template<typename T_>
+inline T_ divide( T_ const& p1, T_ const& p2, typename boost::enable_if<is_scalar<T_> >::type* = 0)
+{
+ return p1 / p2;
+}
+
+template<typename T_>
+inline T_ modulo( T_ const& p1, T_ const& p2 )
+{
+ T_ r = p1 % p2;
+ if (r != 0 && (r > 0) == (p2 < 0))
+ r += p2;
+ return r;
+}
+
+template<>
+inline float modulo( float const& p1, float const& p2 )
+{
+ float r = std::fmod(p1, p2);
+ if (r != 0 && (r > 0) == (p2 < 0))
+ r += p2;
+ return r;
+}
+
+template<>
+inline double modulo( double const& p1, double const& p2 )
+{
+ double r = std::fmod(p1, p2);
+ if (r != 0 && (r > 0) == (p2 < 0))
+ r += p2;
+ return r;
+}
+
+template<typename T_>
+inline T_ negate(T_ const& v, typename boost::enable_if<is_scalar<T_> >::type* = 0)
+{
+ return -v;
+}
+
+template<typename T_>
+inline T_ abs(T_ const& v, typename boost::enable_if<is_scalar<T_> >::type* = 0)
+{
+ return std::fabs(v);
+}
+
+template<typename T1_, typename T2_>
+inline T1_ add(T1_ const& p1, T2_ const& p2, typename boost::enable_if<boost::mpl::and_<is_vector3<T1_>, is_vector3<T2_> > >::type* = 0)
+{
+ T1_ retval;
+ retval[0] = add(p1[0], p2[0]);
+ retval[1] = add(p1[1], p2[1]);
+ retval[2] = add(p1[2], p2[2]);
+ return retval;
+}
+
+template<typename T1_, typename T2_>
+inline T1_ subtract(T1_ const& p1, T2_ const& p2, typename boost::enable_if<boost::mpl::and_<is_vector3<T1_>, is_vector3<T2_> > >::type* = 0)
+{
+ T1_ retval;
+ retval[0] = subtract(p1[0], p2[0]);
+ retval[1] = subtract(p1[1], p2[1]);
+ retval[2] = subtract(p1[2], p2[2]);
+ return retval;
+}
+
+template<typename T_>
+inline T_ divide(T_ const& p1, typename element_type_of<T_>::type const& p2, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ T_ retval;
+ retval[0] = divide(p1[0], p2);
+ retval[1] = divide(p1[1], p2);
+ retval[2] = divide(p1[2], p2);
+ return retval;
+}
+
+template<typename T_>
+inline T_ multiply(T_ const& p1, typename element_type_of<T_>::type const& p2, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ T_ retval;
+ retval[0] = multiply(p1[0], p2);
+ retval[1] = multiply(p1[1], p2);
+ retval[2] = multiply(p1[2], p2);
+ return retval;
+}
+
+template<typename T_, typename M_>
+inline T_ multiply(T_ const& p1, M_ const& p2, typename boost::enable_if<
+ boost::mpl::and_<is_vector3<T_>, is_matrix<M_, 2> > >::type* = 0)
+{
+ BOOST_ASSERT(matrix_extent(p2, 0) == 3 && matrix_extent(p2, 1) == 3);
+ T_ retval;
+ retval[0] = multiply(p1[0], p2[0][0])
+ + multiply(p1[1], p2[1][0])
+ + multiply(p1[2], p2[2][0]);
+ retval[1] = multiply(p1[0], p2[0][1])
+ + multiply(p1[1], p2[1][1])
+ + multiply(p1[2], p2[2][1]);
+ retval[2] = multiply(p1[0], p2[0][2])
+ + multiply(p1[1], p2[1][2])
+ + multiply(p1[2], p2[2][2]);
+ return retval;
+}
+
+template<typename M_, typename T_>
+inline T_ multiply(M_ const& p1, T_ const& p2, typename boost::enable_if<
+ boost::mpl::and_<is_matrix<M_, 2>, is_vector3<T_> > >::type* = 0)
+{
+ BOOST_ASSERT(matrix_extent(p1, 0) == 3 && matrix_extent(p1, 1) == 3);
+ T_ retval;
+ retval[0] = multiply(p1[0][0], p2[0])
+ + multiply(p1[0][1], p2[1])
+ + multiply(p1[0][2], p2[2]);
+ retval[1] = multiply(p1[1][0], p2[0])
+ + multiply(p1[1][1], p2[1])
+ + multiply(p1[1][2], p2[2]);
+ retval[2] = multiply(p1[2][0], p2[0])
+ + multiply(p1[2][1], p2[1])
+ + multiply(p1[2][2], p2[2]);
+ return retval;
+}
+
+template<typename T_>
+inline T_ modulo(T_ const& p1, typename element_type_of<T_>::type const& p2, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ T_ retval;
+ retval[0] = modulo(p1[0], p2);
+ retval[1] = modulo(p1[1], p2);
+ retval[2] = modulo(p1[2], p2);
+ return retval;
+}
+
+template<typename T_>
+inline T_ modulo(T_ const& p1, T_ const& p2, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ T_ retval;
+ retval[0] = modulo(p1[0], p2[0]);
+ retval[1] = modulo(p1[1], p2[1]);
+ retval[2] = modulo(p1[2], p2[2]);
+ return retval;
+}
+
+template<typename T_>
+inline T_ negate(T_ const& v, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ T_ retval;
+ retval[0] = -v[0];
+ retval[1] = -v[1];
+ retval[2] = -v[2];
+ return retval;
+}
+
+template<typename T_>
+inline T_ abs(T_ const& v, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ T_ retval;
+ retval[0] = abs(v[0]);
+ retval[1] = abs(v[1]);
+ retval[2] = abs(v[2]);
+ return retval;
+}
+
+template<typename T_>
+inline typename element_type_of<T_>::type dot_product(T_ const& p1, T_ const& p2, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ return multiply(p1[0], p2[0])
+ + multiply(p1[1], p2[1])
+ + multiply(p1[2], p2[2]);
+}
+
+template<typename T_>
+inline T_ cross_product(T_ const& p1, T_ const& p2, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ T_ retval;
+ retval[0] = subtract(multiply(p1[1], p2[2]), multiply(p1[2], p2[1]));
+ retval[1] = subtract(multiply(p1[2], p2[0]), multiply(p1[0], p2[2]));
+ retval[2] = subtract(multiply(p1[0], p2[1]), multiply(p1[1], p2[0]));
+ return retval;
+}
+
+template<typename T_>
+inline typename element_type_of<T_>::type length_sq(T_ const& r, typename boost::enable_if<is_vector2<T_> >::type* = 0)
+{
+ return pow_2(r[0]) + pow_2(r[1]);
+}
+
+template< typename T_ >
+inline typename element_type_of< T_ >::type length_sq(T_ const& r, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ return pow_2(r[0]) + pow_2(r[1]) + pow_2(r[2]);
+}
+
+template< typename T_ >
+inline typename element_type_of< T_ >::type length(T_ const& r)
+{
+ return std::sqrt(length_sq(r));
+}
+
+#define CREATE_VECTOR_INNER_TPL(__z__, __n__, __d__) \
+ __d__[__n__] = BOOST_PP_CAT(p, __n__);
+
+#define CREATE_VECTOR_TPL(__z__, __n__, __d__) \
+template<typename T_> \
+inline T_ create_vector(\
+ BOOST_PP_ENUM_PARAMS(__n__, typename element_type_of<T_>::type const& p), \
+ typename boost::enable_if<is_vector<T_, __n__> >::type* = 0) \
+{ \
+ T_ retval; \
+ BOOST_PP_REPEAT_ ## __z__(__n__, CREATE_VECTOR_INNER_TPL, retval) \
+ return retval; \
+}
+
+BOOST_PP_REPEAT_FROM_TO(2, CREATE_VECTOR_LIMIT_REPEAT, CREATE_VECTOR_TPL, )
+
+#undef CREATE_VECTOR_TPL
+#undef CREATE_VECTOR_INNER_TPL
+
+template<typename T_>
+inline bool is_cartesian_versor(T_ const& vector, typename boost::enable_if<is_vector3<T_> >::type* = 0)
+{
+ return (vector == create_vector<T_>(1, 0, 0) ||
+ vector == create_vector<T_>(0, 1, 0) ||
+ vector == create_vector<T_>(0, 0, 1) ||
+ vector == create_vector<T_>(-1, 0, 0) ||
+ vector == create_vector<T_>(0, -1, 0) ||
+ vector == create_vector<T_>(0, 0, -1));
+}
+
+#endif /* LINEAR_ALGEBRA_HPP */
diff --git a/ecell4/egfrd/pyport.patch b/ecell4/egfrd/pyport.patch
new file mode 100644
index 0000000..d46baa9
--- /dev/null
+++ b/ecell4/egfrd/pyport.patch
@@ -0,0 +1,38 @@
+--- _pyport.h 2013-02-09 00:44:58.000000000 +0900
++++ pyport.h 2013-03-01 23:22:57.000000000 +0900
+@@ -678,21 +678,35 @@
+ #ifdef _PY_PORT_CTYPE_UTF8_ISSUE
+ #include <ctype.h>
+ #include <wctype.h>
++#ifdef isalnum
+ #undef isalnum
+ #define isalnum(c) iswalnum(btowc(c))
++#endif
++#ifdef isalpha
+ #undef isalpha
+ #define isalpha(c) iswalpha(btowc(c))
++#endif
++#ifdef islower
+ #undef islower
+ #define islower(c) iswlower(btowc(c))
++#endif
++#ifdef isspace
+ #undef isspace
+ #define isspace(c) iswspace(btowc(c))
++#endif
++#ifdef isupper
+ #undef isupper
+ #define isupper(c) iswupper(btowc(c))
++#endif
++#ifdef tolower
+ #undef tolower
+ #define tolower(c) towlower(btowc(c))
++#endif
++#ifdef toupper
+ #undef toupper
+ #define toupper(c) towupper(btowc(c))
+ #endif
++#endif
+
+
+ /* Declarations for symbol visibility.
diff --git a/ecell4/egfrd/samples/CMakeLists.txt b/ecell4/egfrd/samples/CMakeLists.txt
new file mode 100644
index 0000000..6e367c5
--- /dev/null
+++ b/ecell4/egfrd/samples/CMakeLists.txt
@@ -0,0 +1,5 @@
+add_executable(mymapk mymapk.cpp)
+target_link_libraries(mymapk ecell4-egfrd)
+
+add_executable(polygon polygon.cpp)
+target_link_libraries(polygon ecell4-egfrd)
diff --git a/ecell4/egfrd/samples/mymapk.cpp b/ecell4/egfrd/samples/mymapk.cpp
new file mode 100644
index 0000000..d34f3c7
--- /dev/null
+++ b/ecell4/egfrd/samples/mymapk.cpp
@@ -0,0 +1,246 @@
+// vim: foldmethod=marker
+// Sakamoto EPDP Sample
+
+#include <stdexcept>
+#include <vector>
+#include <string>
+#include <numeric>
+#include <boost/shared_ptr.hpp>
+#include <boost/scoped_ptr.hpp>
+#include <boost/foreach.hpp>
+#include <cstdlib>
+#include <gsl/gsl_roots.h>
+
+#include <boost/format.hpp>
+
+// // epdp headers
+// #include <ecell4/epdp/config.h>
+// #include <ecell4/epdp/utils/range.hpp>
+// #include <ecell4/epdp/World.hpp>
+// //#include <ecell4/epdp/ParticleModel.hpp>
+// //#include <ecell4/epdp/SpeciesType.hpp>
+// //#include <ecell4/epdp/SpeciesTypeID.hpp>
+// //#include <ecell4/epdp/CuboidalRegion.hpp>
+// //#include <ecell4/epdp/NetworkRules.hpp>
+// //#include <ecell4/epdp/ReactionRule.hpp>
+// #include <ecell4/epdp/EGFRDSimulator.hpp>
+// //#include <ecell4/epdp/NetworkRulesAdapter.hpp>
+// //#include <ecell4/epdp/GSLRandomNumberGenerator.hpp>
+
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+
+#include <ecell4/egfrd/egfrd.hpp>
+
+
+// typedef double Real;
+
+int main(int argc, char **argv)
+{
+ // Traits typedefs
+ // {{{
+ // typedef ::World< ::CyclicWorldTraits<Real> > world_type;
+ // typedef EGFRDSimulator< ::EGFRDSimulatorTraitsBase<world_type> >
+ // simulator_type;
+ typedef ecell4::egfrd::EGFRDWorld world_type;
+ typedef ecell4::egfrd::EGFRDSimulator simulator_type;
+ typedef simulator_type::multi_type multi_type;
+ // }}}
+
+ // Constants
+ // {{{
+ const ecell4::Real L(1e-6);
+ const ecell4::Real3 edge_lengths(L, L, L);
+ const ecell4::Integer3 matrix_sizes(3, 3, 3);
+ const ecell4::Real volume(L * L * L);
+ const ecell4::Integer N(60);
+ const ecell4::Real kd(0.1), U(0.5);
+ const ecell4::Real ka(kd * volume * (1 - U) / (U * U * N));
+ const ecell4::Real k2(ka), k1(kd);
+ const ecell4::Integer dissociation_retry_moves(3);
+ // }}}
+
+ boost::shared_ptr<ecell4::NetworkModel>
+ model(new ecell4::NetworkModel());
+
+ // add ::SpeciesType to ::ParticleModel
+ // {{{
+ ecell4::Species sp1(
+ std::string("A"), std::string("2.5e-09"), std::string("1e-12"));
+ model->add_species_attribute(sp1);
+
+ ecell4::Species sp2(
+ std::string("B"), std::string("2.5e-09"), std::string("1e-12"));
+ model->add_species_attribute(sp2);
+
+ ecell4::Species sp3(
+ std::string("C"), std::string("2.5e-09"), std::string("1e-12"));
+ model->add_species_attribute(sp3);
+ // }}}
+
+ // ReactionRules
+ // {{{
+ // A -> B + C k1
+ // {{{
+ ecell4::ReactionRule rr1(
+ ecell4::create_unbinding_reaction_rule(sp1, sp2, sp3, k1));
+ model->add_reaction_rule(rr1);
+ // }}}
+
+ // B + C -> A k2
+ // {{{
+ ecell4::ReactionRule rr2(
+ ecell4::create_binding_reaction_rule(sp2, sp3, sp1, k2));
+ model->add_reaction_rule(rr2);
+ // }}}
+ // }}}
+
+ // Random Number Generator (Instanciate and Initialize)
+ // {{{
+ // boost::shared_ptr<ecell4::GSLRandomNumberGenerator>
+ boost::shared_ptr<ecell4::RandomNumberGenerator>
+ rng(new ecell4::GSLRandomNumberGenerator());
+ rng->seed((unsigned long int)0);
+ // rng->seed(time(NULL));
+ // }}}
+
+ // World Definition
+ // {{{
+ boost::shared_ptr<world_type>
+ world(new world_type(edge_lengths, matrix_sizes, rng));
+ world->bind_to(model);
+ // }}}
+
+ // add ecell4::Species( ::SpeciesInfo) to ::World
+ // {{{
+ // world->add_species(ecell4::Species("A"));
+ // world->add_species(ecell4::Species("B"));
+ // world->add_species(ecell4::Species("C"));
+ // }}}
+
+ // Thorow particles into world at random
+ // {{{
+ world->add_molecules(ecell4::Species("A"), N);
+
+ typedef std::vector<std::pair<ecell4::ParticleID, ecell4::Particle> >
+ particle_id_pair_list;
+ const particle_id_pair_list particles(world->list_particles());
+ for (particle_id_pair_list::const_iterator i(particles.begin());
+ i != particles.end(); ++i)
+ {
+ const ecell4::Real3 pos((*i).second.position());
+ std::cout << "(" << pos[0] << pos[1] << pos[2] << ")" << std::endl;
+ }
+ // }}}
+
+ // Logger Settings
+ // {{{
+ boost::shared_ptr< ::LoggerManager> logger_mng(
+ new ::LoggerManager("dummy", ::Logger::L_WARNING));
+ ::LoggerManager::register_logger_manager(
+ "ecell.EGFRDSimulator", logger_mng);
+ // }}}
+
+ // EGFRDSimulator instance generated
+ // {{{
+ boost::shared_ptr<simulator_type> sim(
+ new simulator_type(world, model, dissociation_retry_moves));
+ // sim->paranoiac() = true;
+ sim->initialize();
+ // }}}
+
+ // Simulation Executed
+ // {{{
+ ecell4::Real next_time(0.0), dt(0.02);
+ std::cout << sim->t() << "\t"
+ << world->num_molecules_exact(sp1) << "\t"
+ << world->num_molecules_exact(sp2) << "\t"
+ << world->num_molecules_exact(sp3) << "\t" << std::endl;
+ // for (int i(0); i < 10; i++)
+ // for (int i(0); i < 100; i++)
+ for (int i(0); i < 100; i++)
+ {
+ next_time += dt;
+ while (sim->step(next_time))
+ {
+ // if (sim->last_reactions().size() > 0)
+ // {
+ // std::cout << sim->t() << "\t"
+ // << world->num_molecules_exact(sp1) << "\t"
+ // << world->num_molecules_exact(sp2) << "\t"
+ // << world->num_molecules_exact(sp3) << "\t" << std::endl;
+ // }
+ }
+
+ std::cout << sim->t() << "\t"
+ << world->num_molecules_exact(sp1) << "\t"
+ << world->num_molecules_exact(sp2) << "\t"
+ << world->num_molecules_exact(sp3) << "\t" << std::endl;
+ }
+ // }}}
+
+ // world->save("test.h5");
+
+ // Statistics
+ // {{{
+ int num_single_steps_per_type[simulator_type::NUM_SINGLE_EVENT_KINDS];
+ num_single_steps_per_type[simulator_type::SINGLE_EVENT_REACTION]
+ = sim->num_single_steps_per_type(simulator_type::SINGLE_EVENT_REACTION);
+ num_single_steps_per_type[simulator_type::SINGLE_EVENT_ESCAPE]
+ = sim->num_single_steps_per_type(simulator_type::SINGLE_EVENT_ESCAPE);
+
+ std::cout << (boost::format("%1%: %2% \n")
+ % "SINGLE_EVENT_REACTION"
+ % num_single_steps_per_type[simulator_type::SINGLE_EVENT_REACTION]);
+ std::cout << (boost::format("%1%: %2% \n")
+ % "SINGLE_EVENT_ESCAPE"
+ % num_single_steps_per_type[simulator_type::SINGLE_EVENT_ESCAPE]);
+
+ std::cout << (boost::format("%1%: %2% \n")
+ % "PAIR_EVENT_SINGLE_REACTION_0"
+ % sim->num_pair_steps_per_type(
+ simulator_type::PAIR_EVENT_SINGLE_REACTION_0));
+ std::cout << (boost::format("%1%: %2% \n")
+ % "PAIR_EVENT_SINGLE_REACTION_1"
+ % sim->num_pair_steps_per_type(
+ simulator_type::PAIR_EVENT_SINGLE_REACTION_1));
+ std::cout << (boost::format("%1%: %2% \n")
+ % "PAIR_EVENT_COM_ESCAPE"
+ % sim->num_pair_steps_per_type(simulator_type::PAIR_EVENT_COM_ESCAPE));
+ std::cout << (boost::format("%1%: %2% \n")
+ % "PAIR_EVENT_IV_UNDETERMINED"
+ % sim->num_pair_steps_per_type(
+ simulator_type::PAIR_EVENT_IV_UNDETERMINED));
+ std::cout << (boost::format("%1%: %2% \n")
+ % "PAIR_EVENT_IV_ESCAPE"
+ % sim->num_pair_steps_per_type(simulator_type::PAIR_EVENT_IV_ESCAPE));
+ std::cout << (boost::format("%1%: %2% \n")
+ % "PAIR_EVENT_IV_REACTION"
+ % sim->num_pair_steps_per_type(simulator_type::PAIR_EVENT_IV_REACTION));
+
+ std::cout << (boost::format("%1%: %2% \n")
+ % "NONE" % sim->num_multi_steps_per_type(multi_type::NONE));
+ std::cout << (boost::format("%1%: %2% \n")
+ % "ESCAPE" % sim->num_multi_steps_per_type(multi_type::ESCAPE));
+ std::cout << (boost::format("%1%: %2% \n")
+ % "REACTION" % sim->num_multi_steps_per_type(multi_type::REACTION));
+ // }}}
+
+ // {
+ // boost::scoped_ptr<world_type>
+ // world2(new world_type(ecell4::Real3(1, 2, 3), ecell4::Integer3(3, 6, 9)));
+ // std::cout << "edge_lengths:" << world2->edge_lengths()[0] << " " << world2->edge_lengths()[1] << " " << world2->edge_lengths()[2] << std::endl;
+ // std::cout << "matrix_sizes:" << world2->matrix_sizes()[0] << " " << world2->matrix_sizes()[1] << " " << world2->matrix_sizes()[2] << std::endl;
+ // std::cout << "num_particles: " << world2->num_particles() << std::endl;
+
+ // world2->load("test.h5");
+ // std::cout << "edge_lengths:" << world2->edge_lengths()[0] << " " << world2->edge_lengths()[1] << " " << world2->edge_lengths()[2] << std::endl;
+ // std::cout << "matrix_sizes:" << world2->matrix_sizes()[0] << " " << world2->matrix_sizes()[1] << " " << world2->matrix_sizes()[2] << std::endl;
+ // std::cout << "num_particles: " << world2->num_particles() << std::endl;
+ // }
+
+ return 0;
+}
diff --git a/ecell4/egfrd/samples/polygon.cpp b/ecell4/egfrd/samples/polygon.cpp
new file mode 100644
index 0000000..ec59bf7
--- /dev/null
+++ b/ecell4/egfrd/samples/polygon.cpp
@@ -0,0 +1,208 @@
+// vim: foldmethod=marker
+// copied from Sakamoto EPDP Sample, mymapk
+// remove reaction, change output format to xyz, and add polygon structure.
+
+#include <stdexcept>
+#include <vector>
+#include <string>
+#include <numeric>
+#include <boost/shared_ptr.hpp>
+#include <boost/scoped_ptr.hpp>
+#include <boost/foreach.hpp>
+#include <cstdlib>
+#include <gsl/gsl_roots.h>
+
+#include <boost/format.hpp>
+
+// // epdp headers
+// #include <ecell4/epdp/config.h>
+// #include <ecell4/epdp/utils/range.hpp>
+// #include <ecell4/epdp/World.hpp>
+// //#include <ecell4/epdp/ParticleModel.hpp>
+// //#include <ecell4/epdp/SpeciesType.hpp>
+// //#include <ecell4/epdp/SpeciesTypeID.hpp>
+// //#include <ecell4/epdp/CuboidalRegion.hpp>
+// //#include <ecell4/epdp/NetworkRules.hpp>
+// //#include <ecell4/epdp/ReactionRule.hpp>
+// #include <ecell4/epdp/EGFRDSimulator.hpp>
+// //#include <ecell4/epdp/NetworkRulesAdapter.hpp>
+// //#include <ecell4/epdp/GSLRandomNumberGenerator.hpp>
+
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+
+#include <ecell4/egfrd/egfrd.hpp>
+#include <ecell4/egfrd/StlFileReader.hpp>
+
+
+// typedef double Real;
+
+int main(int argc, char **argv)
+{
+ // Traits typedefs
+ // {{{
+ // typedef ::World< ::CyclicWorldTraits<Real> > world_type;
+ // typedef EGFRDSimulator< ::EGFRDSimulatorTraitsBase<world_type> >
+ // simulator_type;
+ typedef ecell4::egfrd::EGFRDWorld world_type;
+ typedef ecell4::egfrd::BDSimulator simulator_type;
+// typedef simulator_type::multi_type multi_type;
+ // }}}
+
+ // Constants
+ // {{{
+ const ecell4::Real L(1e2);
+ const ecell4::Real3 edge_lengths(L, L, L);
+ const ecell4::Integer3 matrix_sizes(3, 3, 3);
+ const ecell4::Real volume(L * L * L);
+ const ecell4::Integer N(60);
+ const ecell4::Real kd(0.1), U(0.5);
+ const ecell4::Real ka(kd * volume * (1 - U) / (U * U * N));
+ const ecell4::Real k2(ka), k1(kd);
+ // }}}
+
+ boost::shared_ptr<ecell4::NetworkModel>
+ model(new ecell4::NetworkModel());
+
+ // add ::SpeciesType to ::ParticleModel
+ // {{{
+ ecell4::Species sp1(
+ std::string("C"), std::string("2.5"), std::string("1e3"));
+ model->add_species_attribute(sp1);
+ ecell4::Species sp2(
+ std::string("N"), std::string("2.5"), std::string("1e3"));
+ model->add_species_attribute(sp2);
+
+ // }}}
+
+ // ReactionRules
+ // {{{
+ // Nothing!
+ // }}}
+
+ // Random Number Generator (Instanciate and Initialize)
+ // {{{
+ // boost::shared_ptr<ecell4::GSLRandomNumberGenerator>
+ boost::shared_ptr<ecell4::RandomNumberGenerator>
+ rng(new ecell4::GSLRandomNumberGenerator());
+ rng->seed((unsigned long int)0);
+ // rng->seed(time(NULL));
+ // }}}
+
+ // World Definition
+ // {{{
+ boost::shared_ptr<world_type>
+ world(new world_type(edge_lengths, matrix_sizes, rng));
+ world->bind_to(model);
+ // }}}
+
+ std::cerr << "particle generate start" << std::endl;
+ // Throw particles into world at random
+ // {{{
+ for(std::size_t i=0; i<N; ++i)
+ {
+ while(true)
+ {
+// const ecell4::Real radius = rng->uniform(0, 15.0);
+// const ecell4::Real theta = rng->uniform(0, 2.0 * 3.14159265358979);
+// const ecell4::Real phi = rng->uniform(0, 2.0 * 3.14159265358979);
+ const ecell4::Real3 sphere_center(50.0, 50.0, 50.0);
+// const ecell4::Real3 dist(
+// radius * sin(theta) * cos(phi),
+// radius * sin(theta) * sin(phi),
+// radius * cos(theta));
+// assert(length(dist) < 24.);
+ const ecell4::Real3 position(rng->uniform(0.0, 1e2), rng->uniform(0.0, 1e2), rng->uniform(0.0, 1e2));
+ ecell4::Particle newpart;
+ if(length(position - sphere_center) < 20.0)
+ newpart = ecell4::Particle(ecell4::Species("C"), position, 2.5, 1e3);
+ else if(length(position - sphere_center) > 30)
+ newpart = ecell4::Particle(ecell4::Species("N"), position, 2.5, 1e3);
+ else
+ continue;
+ if(world->new_particle(newpart).second) break;
+ }
+ }
+ std::cerr << "particle generate end" << std::endl;
+
+ std::cerr << "polygon setup begin" << std::endl;
+ StlFileReader<ecell4::Real3> stlreader;
+ std::vector<StlTriangle<ecell4::Real3> > triangles =
+ stlreader.read("sphere_radius_24_center_50.stl", StlFileReader<ecell4::Real3>::Ascii);
+ for(std::vector<StlTriangle<ecell4::Real3> >::const_iterator
+ iter = triangles.begin(); iter != triangles.end(); ++iter)
+ {
+ world->add_surface(iter->vertices);
+ }
+ std::cerr << "polygon setup end" << std::endl;
+ // }}}
+
+ // Logger Settings
+ // {{{
+ boost::shared_ptr< ::LoggerManager> logger_mng(
+ new ::LoggerManager("dummy", ::Logger::L_WARNING));
+ ::LoggerManager::register_logger_manager(
+ "ecell.EGFRDSimulator", logger_mng);
+ // }}}
+
+ // EGFRDSimulator instance generated
+ // {{{
+ boost::shared_ptr<simulator_type> sim(
+ new simulator_type(world, model, 1.0));
+ // sim->paranoiac() = true;
+ sim->initialize();
+ // }}}
+
+ std::cerr << "simulation start" << std::endl;
+ // Simulation Executed
+ // {{{
+ ecell4::Real next_time(0.0), dt(0.2);
+ for (int i(0); i < 100; i++)
+ {
+ ecell4::Integer num_sp1 = world->num_molecules_exact(sp1);
+ ecell4::Integer num_sp2 = world->num_molecules_exact(sp2);
+ std::cout << num_sp1 + num_sp2 << std::endl;
+ std::cout << "now t = " << sim->t() << std::endl;
+ const std::vector<
+ std::pair<world_type::particle_id_type, world_type::particle_type>
+ > particles = world->list_particles();
+ for(std::size_t i=0; i< particles.size(); ++i)
+ {
+ const ecell4::Real3 center(50.0, 50.0, 50.0);
+ if(particles.at(i).second.sid() == "C")
+ {
+ if(length(particles.at(i).second.position() - center) > 24.)
+ {
+ std::cerr << "radius = " << length(particles.at(i).second.position() - center) << std::endl;
+ std::cerr << "it should be inside" << std::endl;
+// assert(false);
+ }
+ }
+ else if(particles.at(i).second.sid() == "N")
+ {
+ if(length(particles.at(i).second.position() - center) < 24.)
+ {
+ std::cerr << "radius = " << length(particles.at(i).second.position() - center) << std::endl;
+ std::cerr << "it should be outside" << std::endl;
+// assert(false);
+ }
+ }
+// if(length(particles.at(i).second.position() - center) > 24.)
+// {
+// std::cerr << "particle goes out!" << std::endl;
+// }
+ std::cout << particles.at(i).second.sid() << " "
+ << particles.at(i).second.position()[0] << " "
+ << particles.at(i).second.position()[1] << " "
+ << particles.at(i).second.position()[2] << std::endl;
+ }
+ next_time += dt;
+ while (sim->step(next_time)){}
+ }
+ // }}}
+
+ return 0;
+}
diff --git a/ecell4/egfrd/samples/wscript b/ecell4/egfrd/samples/wscript
new file mode 100644
index 0000000..113476a
--- /dev/null
+++ b/ecell4/egfrd/samples/wscript
@@ -0,0 +1,34 @@
+#! /usr/bin/env python
+# encoding: utf-8
+
+from waflib.Tools import waf_unit_test, python
+from waflib.Task import Task
+from waflib import Logs
+from waflib import Utils
+import os
+import glob
+
+
+top = '.'
+out = 'build'
+
+cppfiles = ["mymapk.cpp"]
+
+def options(opt):
+ opt.load('compiler_cxx boost')
+
+def configure(conf):
+ conf.load('compiler_cxx python boost')
+ conf.check_cxx(lib='gsl')
+
+def build(bld):
+ bld.program(
+ features = 'cxx cprogram',
+ source = cppfiles,
+ includes = ['.', '${HOME}/local/include/ecell4/egfrd_impl'],
+ defines = ['HAVE_CONFIG_H', 'HAVE_INLINE'],
+ lib = ['ecell4-core', 'ecell4_egfrd_intgl', 'gsl', 'gslcblas', 'm', 'hdf5', 'hdf5_cpp'],
+ use = ['BOOST'],
+ target = 'sample_epdp_intgl')
+
+
diff --git a/ecell4/egfrd/sorted_list.hpp b/ecell4/egfrd/sorted_list.hpp
new file mode 100644
index 0000000..8bc2cc1
--- /dev/null
+++ b/ecell4/egfrd/sorted_list.hpp
@@ -0,0 +1,201 @@
+#ifndef _SORTED_LIST
+#define _SORTED_LIST
+
+#include <algorithm>
+#include <functional>
+#include <boost/call_traits.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/rbegin.hpp>
+#include <boost/range/rend.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/range/size_type.hpp>
+#include <boost/range/difference_type.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/reverse_iterator.hpp>
+#include <boost/range/const_reverse_iterator.hpp>
+#include "utils/fun_composition.hpp"
+
+template<typename Tcntnr_, typename TweakOrdering_ = std::less<typename boost::range_value<Tcntnr_>::type>, typename Tholder_ = Tcntnr_>
+class sorted_list
+{
+public:
+ typedef Tcntnr_ container_type;
+ typedef Tholder_ holder_type;
+ typedef typename boost::range_value<container_type>::type value_type;
+ typedef typename boost::range_size<container_type>::type size_type;
+ typedef typename boost::range_difference<container_type>::type difference_type;
+ typedef typename boost::range_iterator<container_type>::type iterator;
+ typedef typename boost::range_const_iterator<container_type>::type const_iterator;
+ typedef typename boost::range_reverse_iterator<container_type>::type reverse_iterator;
+ typedef typename boost::range_const_reverse_iterator<container_type>::type const_reverse_iterator;
+
+ typedef value_type* pointer;
+ typedef value_type const* const_pointer;
+ typedef value_type& reference;
+ typedef value_type const& const_reference;
+
+ size_type size() const
+ {
+ return boost::size(static_cast<container_type const&>(cntnr_));
+ }
+
+ iterator begin()
+ {
+ return boost::begin(static_cast<container_type&>(cntnr_));
+ }
+
+ const_iterator begin() const
+ {
+ return boost::begin(static_cast<container_type const&>(cntnr_));
+ }
+
+ iterator end()
+ {
+ return boost::end(static_cast<container_type&>(cntnr_));
+ }
+
+ const_iterator end() const
+ {
+ return boost::end(static_cast<container_type const&>(cntnr_));
+ }
+
+ reverse_iterator rbegin()
+ {
+ return boost::rbegin(static_cast<container_type&>(cntnr_));
+ }
+
+ const_reverse_iterator rbegin() const
+ {
+ return boost::rbegin(static_cast<container_type const&>(cntnr_));
+ }
+
+ reverse_iterator rend()
+ {
+ return boost::rend(static_cast<container_type&>(cntnr_));
+ }
+
+ const_reverse_iterator rend() const
+ {
+ return boost::end(static_cast<container_type const&>(cntnr_));
+ }
+
+ void push(value_type const& v)
+ {
+ iterator i(std::upper_bound(begin(), end(), v,
+ static_cast<TweakOrdering_ const&>(ord_)));
+ static_cast<container_type&>(cntnr_).insert(i, v);
+ }
+
+ bool push_no_duplicate(value_type const& v)
+ {
+ iterator i(std::upper_bound(begin(), end(), v,
+ static_cast<TweakOrdering_ const&>(ord_)));
+ if (i != begin())
+ {
+ if (*--i == v)
+ return false;
+ ++i;
+ }
+ static_cast<container_type&>(cntnr_).insert(i, v);
+ return true;
+ }
+
+ bool update(value_type const& v)
+ {
+ iterator i(std::upper_bound(begin(), end(), v,
+ static_cast<TweakOrdering_ const&>(ord_)));
+ if (i != begin())
+ {
+ if (*--i == v)
+ {
+ value_type _v(v);
+ std::swap(*i, _v);
+ return false;
+ }
+ ++i;
+ }
+ static_cast<container_type&>(cntnr_).insert(i, v);
+ return true;
+ }
+
+
+ void erase(iterator const& i)
+ {
+ static_cast<container_type&>(cntnr_).erase(i);
+ }
+
+ iterator find(value_type const& v)
+ {
+ iterator i(std::lower_bound(begin(), end(), v,
+ static_cast<TweakOrdering_ const&>(ord_)));
+ return i != end() && *i == v ? i: end();
+ }
+
+ const_iterator find(value_type const& v) const
+ {
+ const_iterator i(std::lower_bound(begin(), end(), v,
+ static_cast<TweakOrdering_ const&>(ord_)));
+ return i != end() && *i == v ? i: end();
+ }
+
+ reverse_iterator rfind(value_type const& v)
+ {
+ reverse_iterator i(std::upper_bound(rbegin(), rend(), v,
+ compose_binary(std::logical_not<bool>(),
+ static_cast<TweakOrdering_ const&>(ord_))));
+ return i != rend() && *i == v ? i: rend();
+ }
+
+ const_reverse_iterator rfind(value_type const& v) const
+ {
+ const_reverse_iterator i(std::upper_bound(rbegin(), rend(), v,
+ compose_binary(std::logical_not<bool>(),
+ static_cast<TweakOrdering_ const&>(ord_))));
+ return i != rend() && *i == v ? i: rend();
+ }
+
+ size_type erase(value_type const& v)
+ {
+ iterator e(end());
+ std::pair<iterator, iterator> i(std::equal_range(begin(), e, v,
+ static_cast<TweakOrdering_ const&>(ord_)));
+ const size_type retval(i.second - i.first);
+ static_cast<container_type&>(cntnr_).erase(i.first, i.second);
+ return retval;
+ }
+
+ void clear()
+ {
+ static_cast<container_type&>(cntnr_).clear();
+ }
+
+ holder_type& container()
+ {
+ return cntnr_;
+ }
+
+ holder_type const& container() const
+ {
+ return cntnr_;
+ }
+
+ sorted_list(typename boost::call_traits<TweakOrdering_>::param_type ord,
+ typename boost::call_traits<holder_type>::param_type holder)
+ : ord_(ord), cntnr_(holder) {}
+
+ explicit sorted_list(typename boost::call_traits<holder_type>::param_type holder)
+ : ord_(), cntnr_(holder) {}
+
+ explicit sorted_list(typename boost::call_traits<TweakOrdering_>::param_type ord): ord_(ord) {}
+
+ sorted_list(): ord_() {}
+
+private:
+ TweakOrdering_ ord_;
+ holder_type cntnr_;
+};
+
+#endif /* SORTED_LIST */
diff --git a/ecell4/egfrd/structures.hpp b/ecell4/egfrd/structures.hpp
new file mode 100644
index 0000000..9abfb88
--- /dev/null
+++ b/ecell4/egfrd/structures.hpp
@@ -0,0 +1,151 @@
+#ifndef __ECELL4_STRUCTURES_HPP
+#define __ECELL4_STRUCTURES_HPP
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/AABB.hpp>
+
+
+template<typename Ttraits_>
+struct ImmutativeStructureVisitor;
+
+template<typename Ttraits_>
+struct MutativeStructureVisitor;
+
+namespace ecell4
+{
+
+template<typename Ttraits_>
+class Structure
+{
+public:
+
+ typedef Ttraits_ traits_type;
+ typedef typename traits_type::structure_id_type identifier_type;
+ typedef typename traits_type::length_type length_type;
+ typedef typename traits_type::position_type position_type;
+ typedef RandomNumberGenerator rng_type;
+
+public:
+
+ Structure(const identifier_type& id)
+ : id_(id)
+ {
+ ;
+ }
+
+ virtual ~Structure()
+ {
+ ; // do nothing
+ }
+
+ const identifier_type& id() const
+ {
+ return id_;
+ }
+
+ virtual position_type random_vector(length_type const& r, rng_type& rng) const = 0;
+ virtual position_type bd_displacement(length_type const& r, rng_type& rng) const = 0;
+
+ virtual void accept(ImmutativeStructureVisitor<traits_type> const& visitor) const = 0;
+ // virtual void accept(MutativeStructureVisitor<traits_type> const& visitor) = 0;
+
+protected:
+
+ identifier_type id_;
+};
+
+template<typename Ttraits_, typename Tshape_>
+class ShapedStructure
+ : public Structure<Ttraits_>
+{
+public:
+
+ typedef Structure<Ttraits_> base_type;
+ typedef Tshape_ shape_type;
+
+ typedef typename base_type::traits_type traits_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::length_type length_type;
+ typedef typename base_type::position_type position_type;
+ typedef typename base_type::rng_type rng_type;
+
+public:
+
+ ShapedStructure(const identifier_type& id, const shape_type& shape)
+ : base_type(id), shape_(shape)
+ {
+ ;
+ }
+
+ shape_type& shape()
+ {
+ return shape_;
+ }
+
+ const shape_type& shape() const
+ {
+ return shape_;
+ }
+
+protected:
+
+ shape_type shape_;
+};
+
+template<typename Ttraits_>
+class AABBRegion
+ : public ShapedStructure<Ttraits_, AABB> //XXX
+{
+public:
+
+ typedef ShapedStructure<Ttraits_, AABB> base_type;
+
+ typedef typename base_type::traits_type traits_type;
+ typedef typename base_type::shape_type shape_type;
+ typedef typename base_type::identifier_type identifier_type;
+ typedef typename base_type::length_type length_type;
+ typedef typename base_type::position_type position_type;
+ typedef typename base_type::rng_type rng_type;
+
+public:
+
+ AABBRegion(const identifier_type& id, const shape_type& shape)
+ : base_type(id, shape)
+ {
+ ;
+ }
+
+ virtual ~AABBRegion()
+ {
+ ;
+ }
+
+ virtual position_type random_vector(length_type const& r, rng_type& rng) const
+ {
+ // return rng.direction3d(r);
+ return normalize(
+ create_vector<position_type>(
+ rng.uniform(-1., 1.), rng.uniform(-1., 1.), rng.uniform(-1., 1.)),
+ r);
+ }
+
+ virtual position_type bd_displacement(length_type const& r, rng_type& rng) const
+ {
+ return create_vector<position_type>(
+ rng.gaussian(r), rng.gaussian(r), rng.gaussian(r));
+ }
+
+ virtual void accept(ImmutativeStructureVisitor<traits_type> const& visitor) const
+ {
+ visitor(*this);
+ }
+
+ // virtual void accept(MutativeStructureVisitor<traits_type> const& visitor)
+ // {
+ // visitor(*this);
+ // }
+};
+
+} // ecell4
+
+#endif /* __ECELL4_STRUCTURES_HPP */
diff --git a/ecell4/egfrd/tablegen/CMakeLists.txt b/ecell4/egfrd/tablegen/CMakeLists.txt
new file mode 100644
index 0000000..020babb
--- /dev/null
+++ b/ecell4/egfrd/tablegen/CMakeLists.txt
@@ -0,0 +1,25 @@
+# cmake_minimum_required(VERSION 2.8)
+# INCLUDE(CheckCXXSourceCompiles)
+
+add_executable(make_sjy_table make_sjy_table.cpp)
+add_executable(make_cjy_table make_cjy_table.cpp)
+target_link_libraries(make_sjy_table gslcblas)
+target_link_libraries(make_cjy_table gsl gslcblas)
+# add_custom_command(
+# OUTPUT SphericalBesselTable.hpp
+# COMMAND make_sjy_table ${PROJECT_BINARY_DIR}/SphericalBesselTable.hpp
+# DEPENDS make_sjy_table)
+# add_custom_command(
+# OUTPUT CylindricalBesselTable.hpp
+# COMMAND make_cjy_table ${PROJECT_BINARY_DIR}/CylindricalBesselTable.hpp
+# DEPENDS make_cjy_table)
+# add_custom_target(BesselTables ALL DEPENDS ${PROJECT_BINARY_DIR}/SphericalBesselTable.hpp ${PROJECT_BINARY_DIR}/CylindricalBesselTable.hpp)
+add_custom_command(
+ OUTPUT ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp
+ COMMAND make_sjy_table ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp
+ DEPENDS make_sjy_table)
+add_custom_command(
+ OUTPUT ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp
+ COMMAND make_cjy_table ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp
+ DEPENDS make_cjy_table)
+add_custom_target(BesselTables ALL DEPENDS ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp)
diff --git a/ecell4/egfrd/tablegen/cjy_table.hpp b/ecell4/egfrd/tablegen/cjy_table.hpp
new file mode 100644
index 0000000..3c19710
--- /dev/null
+++ b/ecell4/egfrd/tablegen/cjy_table.hpp
@@ -0,0 +1,228 @@
+#ifndef __CJY_TABLE_HPP
+#define __CJY_TABLE_HPP
+
+#include <string>
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <iomanip>
+#include <algorithm>
+#if (_MSC_VER >= 1500)
+#define _USE_MATH_DEFINES
+#endif
+#include <math.h>
+#include <vector>
+#include <boost/numeric/ublas/matrix.hpp>
+#include <gsl/gsl_sf_bessel.h>
+#include <gsl/gsl_nan.h>
+
+// #include "make_table_util.hpp"
+typedef std::vector<double> table_type;
+typedef std::vector<std::pair<double, double> > valdot_type;
+
+using namespace boost::numeric;
+
+typedef ublas::matrix<double> matrix;
+
+struct cjy_table
+{
+ cjy_table(table_type z, double delta,
+ matrix j, matrix jdot,
+ matrix y, matrix ydot) :
+ z(z), delta(delta), j(j), jdot(jdot), y(y), ydot(ydot)
+ {
+ }
+
+ table_type z;
+ double delta;
+ matrix j;
+ matrix jdot;
+ matrix y;
+ matrix ydot;
+};
+
+inline double minz_j(const int n)
+{
+ // We can start table interpolation from zero because there is
+ // no singularity in bessel_j for z>=0.
+ return 0;
+}
+
+inline double minz_y(const int n)
+{
+ // return max(3., n)
+ return 5.;
+}
+
+inline double maxz_j(const int n)
+{
+ double z = (n * n + 1) / 1.221e-4;
+ if (z >= 1000)
+ z = std::max(1000, n * n);
+ return z;
+}
+
+inline double maxz_y(const int n)
+{
+ // from gsl/special/bessel_y.c:
+ // else if(GSL_ROOT3_DBL_EPSILON * x > (l*l + l + 1.0)) {
+ // int status = gsl_sf_bessel_Ynu_asympx_e(l + 0.5, x, result);
+ // ...
+ double z = (n * n + n + 1) / 6.06e-6;
+ // ... but this is usually too big.
+ if (z >= 2000)
+ z = std::max(2000, n * n);
+ return z;
+}
+
+inline const table_type get_z_table(const double from, const double to, const double delta)
+{
+ table_type table;
+ table.reserve(int((to - from) / delta));
+ for (double z(from); z < to; z += delta)
+ table.push_back(z);
+ return table;
+}
+
+inline matrix zeros(const int length0, const int length1)
+{
+ matrix retval(length0, length1);
+ for (int i(0); i < length0; i++)
+ for (int j(0); j < length1; j++)
+ retval(i, j) = 0;
+ return retval;
+}
+
+inline void calculate_Jns(const int n, const double z,
+ double j[], double jdot[])
+{
+ double *jp = new double[n+2];
+ gsl_sf_bessel_Jn_array(0, n+1, z, jp);
+ j[0] = jp[0];
+ jdot[0] = -jp[1];
+ for (int l(1); l < n+1; ++l)
+ {
+ j[l] = jp[l];
+ jdot[l] = (jp[l-1] - jp[l+1])/2;
+ //jdot[l] = (l*jp[l-1] - (l+1)*jp[l+1])/(2*l+1);
+ }
+ delete[] jp;
+}
+
+inline void calculate_Yns(const int n, const double z,
+ double y[], double ydot[])
+{
+ double *yp = new double[n+2];
+ gsl_sf_bessel_Yn_array(0, n+1, z, yp);
+ y[0] = yp[0];
+ ydot[0] = -yp[1];
+ for (int l(1); l < n+1; ++l)
+ {
+ y[l] = yp[l];
+ ydot[l] = (yp[l-1] - yp[l+1])/2;
+ //ydot[l] = (n*yp[l-1] - (n+1)*yp[l])/(2*n+1);
+ }
+ delete[] yp;
+}
+
+inline void set_matrix(matrix& mat, const int i, const double array[], const int n)
+{
+ for (int index(0); index < n; ++index)
+ {
+ mat(i, index) = array[index];
+ }
+}
+
+inline cjy_table JnYn(const int n, const int resolution)
+{
+ const double delta(M_PI / resolution);
+ //const double delta(0.089759);
+ const table_type z_table(get_z_table(
+ std::min(minz_j(n), minz_y(n)),
+ std::max(maxz_j(n), maxz_y(n)),
+ delta));
+
+ const int table_size(z_table.size());
+ matrix j_table(zeros(table_size, n+1));
+ matrix jdot_table(zeros(table_size, n+1));
+ matrix y_table(zeros(table_size, n+1));
+ matrix ydot_table(zeros(table_size, n+1));
+
+ for (int i(0); i < z_table.size(); ++i)
+ {
+ const double z(z_table.at(i));
+
+ // j
+ double *j = new double[n+1];
+ double *jdot = new double[n+1];
+ calculate_Jns(n, z, j, jdot);
+ set_matrix(j_table, i, j, n+1);
+ set_matrix(jdot_table, i, jdot, n+1);
+ delete[] j;
+ delete[] jdot;
+
+ // y
+ double *y = new double[n+1];
+ double *ydot = new double[n+1];
+ if (z <= 0)
+ for (int i(0); i < n+1; ++i)
+ y[i] = ydot[i] = GSL_NEGINF;
+ else
+ calculate_Yns(n, z, y, ydot);
+ set_matrix(y_table, i, y, n+1);
+ set_matrix(ydot_table, i, ydot, n+1);
+ delete[] y;
+ delete[] ydot;
+ }
+
+ j_table = trans(j_table);
+ jdot_table = trans(jdot_table);
+ y_table = trans(y_table);
+ ydot_table = trans(ydot_table);
+
+ return cjy_table(z_table, delta, j_table, jdot_table,
+ y_table, ydot_table);
+}
+
+inline int searchsorted(const table_type& z_table, const double value)
+{
+ int i(0);
+ for (table_type::const_iterator itr(z_table.begin());
+ itr != z_table.end(); ++itr)
+ {
+ if (value <= *itr)
+ return i;
+ ++i;
+ }
+ return i;
+}
+
+inline valdot_type get_sub_sequence_from_matrix(const matrix mat0,
+ const matrix mat1, const int index0, const int start, const int end)
+{
+ if (start > end)
+ throw "start should be no more than end.";
+ valdot_type retval;
+ retval.reserve(end-start);
+ for (int i(start); i < end; ++i)
+ retval.push_back(std::pair<double, double>(mat0(index0, i), mat1(index0, i)));
+ return retval;
+}
+
+inline std::vector<double> get_sub_sequence_from_matrix2(const matrix mat0,
+ const matrix mat1, const int index0, const int start, const int end)
+{
+ if (start > end)
+ throw "start should be no more than end.";
+ std::vector<double> retval;
+ retval.reserve(end-start * 2);
+ for (int i(start); i < end; ++i)
+ {
+ // retval.push_back(std::pair<double, double>(mat0(index0, i), mat1(index0, i)));
+ retval.push_back(mat0(index0, i));
+ retval.push_back(mat1(index0, i));
+ }
+ return retval;
+}
+
+#endif /* __CJY_TABLE_HPP */
diff --git a/ecell4/egfrd/tablegen/cmlwinpy27.txt b/ecell4/egfrd/tablegen/cmlwinpy27.txt
new file mode 100644
index 0000000..668f72a
--- /dev/null
+++ b/ecell4/egfrd/tablegen/cmlwinpy27.txt
@@ -0,0 +1,46 @@
+# cmake_minimum_required(VERSION 2.8)
+# INCLUDE(CheckCXXSourceCompiles)
+
+set(CMAKE_CXX_FLAGS_RELEASE "/MD")
+set(CMAKE_CXX_FLAGS_DEBUG "/MDd")
+
+SET(CMAKE_EXE_LINKER_FLAGS /NODEFAULTLIB:LIBC;LIBCMT;MSVCRT)
+
+FIND_PACKAGE(Boost)
+find_path( GSL_INCLUDE_DIR
+ NAMES gsl/gsl_sf_bessel.h
+ )
+find_library( GSL_LIBRARIES
+ NAMES gsl
+ )
+find_library( GSL_CBLAS_LIBRARIES
+ NAMES cblas
+ )
+
+INCLUDE_DIRECTORIES(${INCLUDE_DIRECTORIES} ${Boost_INCLUDE_DIRS} ${GSL_INCLUDE_DIR})
+LINK_DIRECTORIES(${LINK_DIRECTORIES} ${GSL_LIBRARIES})
+
+add_executable(make_sjy_table make_sjy_table.cpp)
+add_executable(make_cjy_table make_cjy_table.cpp)
+target_link_libraries(make_sjy_table gsl cblas)
+target_link_libraries(make_cjy_table gsl cblas)
+# target_link_libraries(make_sjy_table ${GSL_LIBRARIES} ${GSL_CBLAS_LIBRARIES})
+# target_link_libraries(make_cjy_table ${GSL_LIBRARIES} ${GSL_CBLAS_LIBRARIES})
+# add_custom_command(
+# OUTPUT SphericalBesselTable.hpp
+# COMMAND make_sjy_table ${PROJECT_BINARY_DIR}/SphericalBesselTable.hpp
+# DEPENDS make_sjy_table)
+# add_custom_command(
+# OUTPUT CylindricalBesselTable.hpp
+# COMMAND make_cjy_table ${PROJECT_BINARY_DIR}/CylindricalBesselTable.hpp
+# DEPENDS make_cjy_table)
+# add_custom_target(BesselTables ALL DEPENDS ${PROJECT_BINARY_DIR}/SphericalBesselTable.hpp ${PROJECT_BINARY_DIR}/CylindricalBesselTable.hpp)
+add_custom_command(
+ OUTPUT ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp
+ COMMAND make_sjy_table ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp
+ DEPENDS make_sjy_table)
+add_custom_command(
+ OUTPUT ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp
+ COMMAND make_cjy_table ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp
+ DEPENDS make_cjy_table)
+add_custom_target(BesselTables ALL DEPENDS ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp)
diff --git a/ecell4/egfrd/tablegen/cmlwinpy35.txt b/ecell4/egfrd/tablegen/cmlwinpy35.txt
new file mode 100644
index 0000000..156db5a
--- /dev/null
+++ b/ecell4/egfrd/tablegen/cmlwinpy35.txt
@@ -0,0 +1,46 @@
+# cmake_minimum_required(VERSION 2.8)
+# INCLUDE(CheckCXXSourceCompiles)
+
+set(CMAKE_CXX_FLAGS_RELEASE "/MD")
+set(CMAKE_CXX_FLAGS_DEBUG "/MDd")
+
+SET(CMAKE_EXE_LINKER_FLAGS /NODEFAULTLIB:LIBC;LIBCMT;MSVCRT)
+
+FIND_PACKAGE(Boost)
+find_path( GSL_INCLUDE_DIR
+ NAMES gsl/gsl_sf_bessel.h
+ )
+find_library( GSL_LIBRARIES
+ NAMES gsl
+ )
+find_library( GSL_CBLAS_LIBRARIES
+ NAMES gslcblas
+ )
+
+INCLUDE_DIRECTORIES(${INCLUDE_DIRECTORIES} ${Boost_INCLUDE_DIRS} ${GSL_INCLUDE_DIR})
+LINK_DIRECTORIES(${LINK_DIRECTORIES} ${GSL_LIBRARIES})
+
+add_executable(make_sjy_table make_sjy_table.cpp)
+add_executable(make_cjy_table make_cjy_table.cpp)
+target_link_libraries(make_sjy_table gsl gslcblas)
+target_link_libraries(make_cjy_table gsl gslcblas)
+# target_link_libraries(make_sjy_table ${GSL_LIBRARIES} ${GSL_CBLAS_LIBRARIES})
+# target_link_libraries(make_cjy_table ${GSL_LIBRARIES} ${GSL_CBLAS_LIBRARIES})
+# add_custom_command(
+# OUTPUT SphericalBesselTable.hpp
+# COMMAND make_sjy_table ${PROJECT_BINARY_DIR}/SphericalBesselTable.hpp
+# DEPENDS make_sjy_table)
+# add_custom_command(
+# OUTPUT CylindricalBesselTable.hpp
+# COMMAND make_cjy_table ${PROJECT_BINARY_DIR}/CylindricalBesselTable.hpp
+# DEPENDS make_cjy_table)
+# add_custom_target(BesselTables ALL DEPENDS ${PROJECT_BINARY_DIR}/SphericalBesselTable.hpp ${PROJECT_BINARY_DIR}/CylindricalBesselTable.hpp)
+add_custom_command(
+ OUTPUT ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp
+ COMMAND make_sjy_table ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp
+ DEPENDS make_sjy_table)
+add_custom_command(
+ OUTPUT ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp
+ COMMAND make_cjy_table ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp
+ DEPENDS make_cjy_table)
+add_custom_target(BesselTables ALL DEPENDS ${PROJECT_BINARY_DIR}/ecell4/egfrd/SphericalBesselTable.hpp ${PROJECT_BINARY_DIR}/ecell4/egfrd/CylindricalBesselTable.hpp)
diff --git a/ecell4/egfrd/tablegen/make_cjy_table.cpp b/ecell4/egfrd/tablegen/make_cjy_table.cpp
new file mode 100644
index 0000000..ce6611b
--- /dev/null
+++ b/ecell4/egfrd/tablegen/make_cjy_table.cpp
@@ -0,0 +1,85 @@
+#include <string>
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <iomanip>
+#include <algorithm>
+#if (_MSC_VER >= 1500)
+#define _USE_MATH_DEFINES
+#endif
+#include <math.h>
+#include <vector>
+#include <boost/numeric/ublas/matrix.hpp>
+#include <gsl/gsl_sf_bessel.h>
+#include <gsl/gsl_nan.h>
+#include "make_table_util.hpp"
+
+#include "cjy_table.hpp"
+#include "make_table_util.hpp"
+
+int main(int argc, char** argv)
+{
+ if (argc != 2) {
+ std::cerr << "Require output file name." << std::endl;
+ return 1;
+ }
+
+ std::string filename(argv[1]);
+ std::cout << "Generating as " << filename << std::endl;
+
+ const int minn_j(0);
+ const int maxn_j(50);
+ const int minn_y(0);
+ const int maxn_y(50);
+ const int resolution(35);
+
+ const std::string header_name("CYLINDRICAL_BESSEL_TABLE_HPP");
+ const std::string ns_name("cb_table");
+ std::ofstream ofs(filename.c_str());
+ write_header(ofs, header_name, ns_name);
+
+ const cjy_table table(JnYn(std::max(maxn_j, maxn_y), resolution));
+
+ // j
+ for (int n(minn_j); n<= maxn_j; ++n)
+ {
+ const int start(searchsorted(table.z, minz_j(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_j(n)));
+ const valdot_type js(get_sub_sequence_from_matrix(table.j, table.jdot, n, start, end));
+ std::ostringstream oss0;
+ oss0 << "cj_table" << n << "_f";
+ write_arrays(ofs, oss0.str(), js);
+ std::ostringstream oss1;
+ oss1 << "cj_table" << n;
+ write_table(ofs, oss1.str(), end-start, z_start, table.delta);
+ if (n == maxn_j)
+ std::cout << 'j' << js.size() << std::endl;
+ }
+
+ // y
+ for (int n(minn_y); n<= maxn_y; ++n)
+ {
+ const int start(searchsorted(table.z, minz_y(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_y(n)));
+ const valdot_type ys(get_sub_sequence_from_matrix(table.y, table.ydot, n, start, end));
+ std::ostringstream oss0;
+ oss0 << "cy_table" << n << "_f";
+ write_arrays(ofs, oss0.str(), ys);
+ std::ostringstream oss1;
+ oss1 << "cy_table" << n;
+ write_table(ofs, oss1.str(), end-start, z_start, table.delta);
+ if (n == maxn_y)
+ std::cout << 'y' << ys.size() << std::endl;
+ }
+
+ write_table_array(ofs, "cj_table", minn_j, maxn_j);
+ write_table_array(ofs, "cy_table", minn_y, maxn_y);
+
+ write_footer(ofs, header_name, ns_name);
+
+ ofs.close();
+
+ return 0;
+}
diff --git a/ecell4/egfrd/tablegen/make_sjy_table.cpp b/ecell4/egfrd/tablegen/make_sjy_table.cpp
new file mode 100644
index 0000000..ced888d
--- /dev/null
+++ b/ecell4/egfrd/tablegen/make_sjy_table.cpp
@@ -0,0 +1,85 @@
+// #include <string>
+// #include <iostream>
+// #include <fstream>
+// #include <sstream>
+// #include <iomanip>
+// #include <algorithm>
+// #if (_MSC_VER >= 1500)
+// #define _USE_MATH_DEFINES
+// #endif
+// #include <math.h>
+// #include <vector>
+// #include <boost/numeric/ublas/matrix.hpp>
+// #include <gsl/gsl_sf_bessel.h>
+// #include <gsl/gsl_nan.h>
+// #include "make_table_util.hpp"
+
+#include "sjy_table.hpp"
+#include "make_table_util.hpp"
+
+int main(int argc, char** argv)
+{
+ if (argc != 2) {
+ std::cerr << "Require output file name." << std::endl;
+ return 1;
+ }
+
+ std::string filename(argv[1]);
+ std::cout << "Generating as " << filename << std::endl;
+
+ const int minn_j(4);
+ const int maxn_j(51);
+ const int minn_y(3);
+ const int maxn_y(40);
+ const int resolution(35);
+
+ const std::string header_name("SPHERICAL_BESSEL_TABLE_HPP");
+ const std::string ns_name("sb_table");
+ std::ofstream ofs(filename.c_str());
+ write_header(ofs, header_name, ns_name);
+
+ const sjy_table table(jnyn(std::max(maxn_j, maxn_y), resolution));
+
+ // j
+ for (int n(minn_j); n<= maxn_j; ++n)
+ {
+ const int start(searchsorted(table.z, minz_j(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_j(n)));
+ const valdot_type js(get_sub_sequence_from_matrix(table.j, table.jdot, n, start, end));
+ std::ostringstream oss0;
+ oss0 << "sj_table" << n << "_f";
+ write_arrays(ofs, oss0.str(), js);
+ std::ostringstream oss1;
+ oss1 << "sj_table" << n;
+ write_table(ofs, oss1.str(), end-start, z_start, table.delta);
+ if (n == maxn_j)
+ std::cout << 'j' << js.size() << std::endl;
+ }
+
+ // y
+ for (int n(minn_y); n<= maxn_y; ++n)
+ {
+ const int start(searchsorted(table.z, minz_y(n)));
+ const double z_start(table.z.at(start));
+ const int end(searchsorted(table.z, maxz_y(n)));
+ const valdot_type ys(get_sub_sequence_from_matrix(table.y, table.ydot, n, start, end));
+ std::ostringstream oss0;
+ oss0 << "sy_table" << n << "_f";
+ write_arrays(ofs, oss0.str(), ys);
+ std::ostringstream oss1;
+ oss1 << "sy_table" << n;
+ write_table(ofs, oss1.str(), end-start, z_start, table.delta);
+ if (n == maxn_y)
+ std::cout << 'y' << ys.size() << std::endl;
+ }
+
+ write_table_array(ofs, "sj_table", minn_j, maxn_j);
+ write_table_array(ofs, "sy_table", minn_y, maxn_y);
+
+ write_footer(ofs, header_name, ns_name);
+
+ ofs.close();
+
+ return 0;
+}
diff --git a/ecell4/egfrd/tablegen/make_table_util.hpp b/ecell4/egfrd/tablegen/make_table_util.hpp
new file mode 100644
index 0000000..c5f530c
--- /dev/null
+++ b/ecell4/egfrd/tablegen/make_table_util.hpp
@@ -0,0 +1,87 @@
+#ifndef __MAKE_TABLE_UTIL_HPP
+#define __MAKE_TABLE_UTIL_HPP
+
+#include <string>
+#include <fstream>
+
+typedef std::vector<double> table_type;
+typedef std::vector<std::pair<double, double> > valdot_type;
+
+void write_header(std::ofstream& ofs,
+ const std::string& header_name, const std::string& ns_name)
+{
+ const std::string header = "\
+#ifndef " + header_name + "\n\
+#define " + header_name + "\n\
+\n\
+/* Auto-generated by a program. Do not edit. */\n\
+\n\
+namespace " + ns_name + "\n\
+{\n\
+\n\
+struct Table\n\
+{\n\
+ const unsigned int N;\n\
+ const double x_start;\n\
+ const double delta_x;\n\
+ const double* const y;\n\
+};";
+ ofs << header << std::endl;
+}
+
+void write_footer(std::ofstream& ofs,
+ const std::string& header_name, const std::string& ns_name)
+{
+ const std::string footer = "\
+} //namespace " + ns_name + "\n\
+\n\
+#endif /* " + header_name + " */\n\
+";
+ ofs << footer << std::endl;
+}
+
+void write_table_array(std::ofstream& ofs, const std::string name,
+ const int minn, const int maxn)
+{
+ ofs << "static unsigned int " << name << "_min(" << minn << ");\n"
+ << "static unsigned int " << name << "_max(" << maxn << ");\n"
+ << "static const Table* " << name << "[" << maxn+1 << "] =\n{\n";
+ for (int n(0); n < minn; ++n)
+ ofs << " 0,\n";
+ for (int n(minn); n <= maxn; ++n)
+ ofs << " &" << name << n << ",\n";
+ ofs << "};\n" << std::endl;
+}
+
+void write_arrays(std::ofstream& ofs, const std::string name,
+ const valdot_type table)
+{
+ const int N(table.size());
+
+ ofs << "\nstatic const double " << name << "[" << 2*N << " + 1] =\n{\n";
+ if (N >=1)
+ {
+ valdot_type::const_iterator itr(table.begin());
+ ofs << " "
+ << std::scientific << std::setprecision(18) << (*itr).first << ", "
+ << std::scientific << std::setprecision(18) << (*itr).second;
+
+ while((++itr) != table.end())
+ ofs << ",\n "
+ << std::scientific << std::setprecision(18) << (*itr).first << ", "
+ << std::scientific << std::setprecision(18) << (*itr).second;
+ }
+ ofs << "};" << std::endl;
+}
+
+void write_table(std::ofstream& ofs, const std::string& name,
+ const int N, const double x_start, const double delta_x)
+{
+ ofs << "\nstatic const Table " << name << " = { "
+ << N << ", "
+ << std::fixed << std::setprecision(18) << x_start << ", "
+ << std::fixed << std::setprecision(18) << delta_x << ", "
+ << name << "_f };\n" << std::endl;
+}
+
+#endif
diff --git a/ecell4/egfrd/tablegen/sjy_table.hpp b/ecell4/egfrd/tablegen/sjy_table.hpp
new file mode 100644
index 0000000..1bbff57
--- /dev/null
+++ b/ecell4/egfrd/tablegen/sjy_table.hpp
@@ -0,0 +1,221 @@
+#ifndef __SJY_TABLE_HPP
+#define __SJY_TABLE_HPP
+
+#include <string>
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <iomanip>
+#include <algorithm>
+#if (_MSC_VER >= 1500)
+#define _USE_MATH_DEFINES
+#endif
+#include <math.h>
+#include <vector>
+#include <boost/numeric/ublas/matrix.hpp>
+#include <gsl/gsl_sf_bessel.h>
+#include <gsl/gsl_nan.h>
+#include "sph_bessel.hpp"
+
+// #include "make_table_util.hpp"
+typedef std::vector<double> table_type;
+typedef std::vector<std::pair<double, double> > valdot_type;
+
+using namespace boost::numeric;
+
+typedef ublas::matrix<double> matrix;
+
+struct sjy_table
+{
+ sjy_table() {}
+
+ sjy_table(table_type z, double delta,
+ matrix j, matrix jdot,
+ matrix y, matrix ydot) :
+ z(z), delta(delta), j(j), jdot(jdot), y(y), ydot(ydot)
+ {
+ }
+
+ table_type z;
+ double delta;
+ matrix j;
+ matrix jdot;
+ matrix y;
+ matrix ydot;
+};
+
+inline double minz_j(const int n)
+{
+ // We can start table interpolation from zero because there is
+ // no singularity in bessel_j for z>=0.
+ return 0;
+}
+
+inline double minz_y(const int n)
+{
+ // return max(3., n)
+ return .5;
+}
+
+inline double maxz_j(const int n)
+{
+ double z = (n * n + n + 1) / 1.221e-4;
+ if (z >= 1000)
+ z = std::max(1000, n * n);
+ return z;
+}
+
+inline double maxz_y(const int n)
+{
+ // from gsl/special/bessel_y.c:
+ // else if(GSL_ROOT3_DBL_EPSILON * x > (l*l + l + 1.0)) {
+ // int status = gsl_sf_bessel_Ynu_asympx_e(l + 0.5, x, result);
+ // ...
+ double z = (n * n + n + 1) / 6.06e-6;
+ // ... but this is usually too big.
+ if (z >= 2000)
+ z = std::max(2000, n * n);
+ return z;
+}
+
+inline const table_type get_z_table(const double from, const double to, const double delta)
+{
+ table_type table;
+ table.reserve(int((to - from) / delta));
+ for (double z(from); z < to; z += delta)
+ table.push_back(z);
+ return table;
+}
+
+inline matrix zeros(const int length0, const int length1)
+{
+ matrix retval(length0, length1);
+ for (int i(0); i < length0; i++)
+ for (int j(0); j < length1; j++)
+ retval(i, j) = 0;
+ return retval;
+}
+
+inline void calculate_jns(const int n, const double z,
+ double j[], double jdot[])
+{
+ values jp(sphj_array(n, z));
+ for (int k(0); k <= n; ++k)
+ {
+ j[k] = jp.first[k];
+ jdot[k] = jp.second[k];
+ }
+}
+
+inline void calculate_yns(const int n, const double z,
+ double y[], double ydot[])
+{
+ values yp(sphy_array(n, z));
+ for (int k(0); k <= n; ++k)
+ {
+ y[k] = yp.first[k];
+ ydot[k] = yp.second[k];
+ }
+}
+
+inline void set_matrix(matrix& mat, const int i, const double array[], const int n)
+{
+ for (int index(0); index < n; ++index)
+ {
+ mat(i, index) = array[index];
+ }
+}
+
+inline sjy_table jnyn(const int n, const int resolution)
+{
+ const double delta(M_PI / resolution);
+ //const double delta(0.089759);
+ const table_type z_table(get_z_table(
+ std::min(minz_j(n), minz_y(n)),
+ std::max(maxz_j(n), maxz_y(n)),
+ delta));
+
+ const int table_size(z_table.size());
+ matrix j_table(zeros(table_size, n+1));
+ matrix jdot_table(zeros(table_size, n+1));
+ matrix y_table(zeros(table_size, n+1));
+ matrix ydot_table(zeros(table_size, n+1));
+
+ for (int i(0); i < z_table.size(); ++i)
+ {
+ const double z(z_table.at(i));
+
+ // j
+ double *j = new double[n+1];
+ double *jdot = new double[n+1];
+ calculate_jns(n, z, j, jdot);
+ set_matrix(j_table, i, j, n+1);
+ set_matrix(jdot_table, i, jdot, n+1);
+ delete[] j;
+ delete[] jdot;
+
+ // y
+ double *y = new double[n+1];
+ double *ydot = new double[n+1];
+ if (z <= 0)
+ for (int i(0); i < n+1; ++i)
+ y[i] = ydot[i] = GSL_NEGINF;
+ else
+ calculate_yns(n, z, y, ydot);
+ set_matrix(y_table, i, y, n+1);
+ set_matrix(ydot_table, i, ydot, n+1);
+ delete[] y;
+ delete[] ydot;
+ }
+
+ j_table = trans(j_table);
+ jdot_table = trans(jdot_table);
+ y_table = trans(y_table);
+ ydot_table = trans(ydot_table);
+
+ return sjy_table(z_table, delta, j_table, jdot_table,
+ y_table, ydot_table);
+}
+
+inline int searchsorted(const table_type& z_table, const double value)
+{
+ int i(0);
+ for (table_type::const_iterator itr(z_table.begin());
+ itr != z_table.end(); ++itr)
+ {
+ if (value <= *itr)
+ return i;
+ ++i;
+ }
+ return i;
+}
+
+inline valdot_type get_sub_sequence_from_matrix(const matrix mat0,
+ const matrix mat1, const int index0, const int start, const int end)
+{
+ if (start > end)
+ throw "start should be no more than end.";
+ valdot_type retval;
+ retval.reserve(end-start);
+ for (int i(start); i < end; ++i)
+ retval.push_back(std::pair<double, double>(mat0(index0, i), mat1(index0, i)));
+ return retval;
+}
+
+inline std::vector<double> get_sub_sequence_from_matrix2(const matrix mat0,
+ const matrix mat1, const int index0, const int start, const int end)
+{
+ if (start > end)
+ throw "start should be no more than end.";
+ std::vector<double> retval;
+ retval.reserve(end-start * 2);
+ for (int i(start); i < end; ++i)
+ {
+ // retval.push_back(std::pair<double, double>(mat0(index0, i), mat1(index0, i)));
+ retval.push_back(mat0(index0, i));
+ retval.push_back(mat1(index0, i));
+ }
+ return retval;
+}
+
+#endif /* __SJY_TABLE_HPP */
diff --git a/ecell4/egfrd/tablegen/sph_bessel.hpp b/ecell4/egfrd/tablegen/sph_bessel.hpp
new file mode 100644
index 0000000..35ccb69
--- /dev/null
+++ b/ecell4/egfrd/tablegen/sph_bessel.hpp
@@ -0,0 +1,156 @@
+#ifndef __ECELL4_SPH_BESSEL_HPP
+#define __ECELL4_SPH_BESSEL_HPP
+
+#include <utility>
+#include <vector>
+#include <limits>
+#include <cmath>
+#include <cstdlib>
+
+typedef std::pair<std::vector<double>, std::vector<double> > values;
+
+const double inf = std::numeric_limits<double>::infinity();
+
+inline double envj(const int n, const double x)
+{
+ return (0.5*log10(6.28*n)-n*log10(1.36*x/n));
+}
+
+inline int nn(int n0, int n1, double f0, double f1, int obj, double x)
+{
+ int nn;
+ double f;
+ for (int k(0); k < 20; ++k)
+ {
+ nn = int(n1 - (n1-n0)/(1-f0/f1));
+ f = envj(nn,x)-obj;
+ if (abs(nn-n1) < 1)
+ break;
+ n0 = n1;
+ f0 = f1;
+ n1 = nn;
+ f1 = f;
+ }
+ return nn;
+}
+
+inline int msta1(const double x, const int mp)
+{
+ const double abs(fabs(x));
+ int n0(int(1.1*abs)+1),
+ n1(n0+5);
+ double f0(envj(n0,abs)-mp),
+ f1(envj(n1,abs)-mp);
+
+ return nn(n0, n1, f0, f1, mp, abs);
+}
+
+inline int msta2(const double x, const int n, const int mp)
+{
+ const double abs(fabs(x));
+ const double hmp(0.5*mp);
+ const double ejn(envj(n,abs));
+
+ double obj;
+ int n0;
+ if (ejn <= hmp)
+ {
+ obj = mp;
+ n0 = int(1.1*abs)+1;
+ }
+ else
+ {
+ obj = hmp + ejn;
+ n0 = n;
+ }
+
+ double f0(envj(n0,abs)-obj);
+ int n1(n0+5);
+ double f1(envj(n1,abs)-obj);
+
+ return nn(n0, n1, f0, f1, obj, abs)+10;
+}
+
+inline values sphj_array(const int n, const double x)
+{
+ std::vector<double> js(n+1, 0.0), dots(n+1, 0.0);
+
+ if (x == 0)
+ {
+ js[0] = 1.0;
+ if (n > 0)
+ dots[1] = 1.0/3.0;
+ return std::make_pair(js, dots);
+ }
+
+ js[0] = sin(x)/x;
+ dots[0] = (cos(x)-js[0])/x;
+
+ if (n == 0)
+ return std::make_pair(js, dots);
+
+ js[1] = (js[0]-cos(x))/x;
+
+ int maxn(n);
+ if (n >= 2)
+ {
+ const double j0(js[0]), j1(js[1]);
+ int m(msta1(x, 200));
+ if (m < maxn)
+ maxn = m;
+ else
+ m = msta2(x, maxn, 15);
+
+ if (maxn != n)
+ throw "sphj_array precision error";
+
+ double f(0.0), f0(0.0), f1(1.0e0-100);
+ for (int k(m); k >= 0; --k)
+ {
+ f = (2*k+3)*f1/x - f0;
+ if (k <= maxn)
+ js[k] = f;
+ f0 = f1;
+ f1 = f;
+ }
+
+ double c;
+ if (fabs(j0) > fabs(j1))
+ c = j0/f;
+ else
+ c = j1/f0;
+
+ for (int k(0); k <= maxn; ++k)
+ js[k] = c * js[k];
+ }
+
+ for (int k(1); k <= maxn; ++k)
+ dots[k] = js[k-1] - (k+1)*js[k]/x;
+
+ return std::make_pair(js, dots);
+}
+
+inline values sphy_array(const int n, const double x)
+{
+ std::vector<double> ys(n+1, -inf), dots(n+1, inf);
+
+ if (x == 0)
+ return std::make_pair(ys, dots);
+
+ ys[0] = -cos(x)/x;
+ dots[0] = (sin(x)-ys[0])/x;
+
+ if (n == 0)
+ return std::make_pair(ys, dots);
+
+ ys[1] = (ys[0]-sin(x))/x;
+
+ for (int k(2); k <= n; ++k)
+ ys[k] = (2*k-1)*ys[k-1]/x - ys[k-2];
+ for (int k(1); k <= n; ++k)
+ dots[k] = ys[k-1] - (k+1)*ys[k]/x;
+
+ return std::make_pair(ys, dots);
+}
+
+#endif /* __ECELL4_SPH_BESSEL_HPP */
diff --git a/ecell4/egfrd/tests/GreensFunction3DRadInf_test.cpp b/ecell4/egfrd/tests/GreensFunction3DRadInf_test.cpp
new file mode 100644
index 0000000..ccd0d33
--- /dev/null
+++ b/ecell4/egfrd/tests/GreensFunction3DRadInf_test.cpp
@@ -0,0 +1,38 @@
+#define BOOST_TEST_MODULE "GreensFunction3DRadInf_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include "../GreensFunction3DRadInf.hpp"
+
+
+BOOST_AUTO_TEST_CASE(GreensFunction3DRadInf_test_constructor)
+{
+ const Real D = 2e-12;
+ const Real kf = 0;
+ const Real r0 = 1.0084e-08;
+ const Real sigma = 1e-08;
+
+ GreensFunction3DRadInf gf(D, kf, r0, sigma);
+}
+
+// BOOST_AUTO_TEST_CASE(GreensFunction3DRadInf_test_drawTheta)
+// {
+// const Real D = 2e-12;
+// const Real kf = 0;
+// const Real r0 = 1.0084e-08;
+// const Real sigma = 1e-08;
+//
+// GreensFunction3DRadInf gf(D, kf, r0, sigma);
+//
+// const Real r = 1.11944e-08;
+// const Real t = 5.08006e-08;
+// const Real rnd = 0.5; //XXX
+//
+// const Real theta = gf.drawTheta(rnd, r, t);
+// BOOST_CHECK(theta >= 0);
+// }
diff --git a/ecell4/egfrd/twofold_container.hpp b/ecell4/egfrd/twofold_container.hpp
new file mode 100644
index 0000000..aa994a6
--- /dev/null
+++ b/ecell4/egfrd/twofold_container.hpp
@@ -0,0 +1,278 @@
+#ifndef TWOFOLD_CONTAINER_HPP
+#define TWOFOLD_CONTAINER_HPP
+
+#include <algorithm>
+#include <boost/array.hpp>
+#include <boost/iterator/iterator_facade.hpp>
+#include <boost/iterator/iterator_categories.hpp>
+#include "utils/memberwise_compare.hpp"
+
+template <typename T>
+bool is_initialized(T const &obj)
+{
+ return obj.is_initialized();
+}
+
+template<typename T_>
+class twofold_container
+{
+public:
+ typedef T_ value_type;
+private:
+ typedef boost::array<value_type, 2> containing_type;
+public:
+ typedef typename containing_type::reference reference;
+ typedef typename containing_type::const_reference const_reference;
+ typedef typename containing_type::size_type size_type;
+ typedef typename containing_type::difference_type difference_type;
+
+ class const_iterator;
+ class iterator
+ : public boost::iterator_facade<
+ iterator, value_type, boost::forward_traversal_tag>
+ {
+ friend class const_iterator;
+ friend class twofold_container;
+ friend class boost::iterator_core_access;
+
+ std::ptrdiff_t distance_to(iterator const& that) const
+ {
+ return that.idx_ - idx_;
+ }
+
+ bool equal(iterator const& that) const
+ {
+ return &cntnr_ == &that.cntnr_ && idx_ == that.idx_;
+ }
+
+ void increment()
+ {
+ ++idx_;
+ }
+
+ value_type& dereference() const
+ {
+ return cntnr_[idx_];
+ }
+
+ public:
+ iterator(twofold_container& cntnr, size_type idx)
+ : cntnr_(cntnr), idx_(idx) {}
+
+ iterator(const_iterator const&);
+
+ private:
+ twofold_container& cntnr_;
+ size_type idx_;
+ };
+
+ class const_iterator
+ : public boost::iterator_facade<
+ const_iterator, const value_type, boost::forward_traversal_tag>
+ {
+ friend class iterator;
+ friend class twofold_container;
+ friend class boost::iterator_core_access;
+
+ std::ptrdiff_t distance_to(const_iterator const& that) const
+ {
+ return that.idx_ - idx_;
+ }
+
+ bool equal(const_iterator const& that) const
+ {
+ return &cntnr_ == &that.cntnr_ && idx_ == that.idx_;
+ }
+
+ void increment()
+ {
+ ++idx_;
+ }
+
+ value_type const& dereference() const
+ {
+ return cntnr_[idx_];
+ }
+
+ public:
+ const_iterator(twofold_container const& cntnr, size_type idx)
+ : cntnr_(cntnr), idx_(idx) {}
+
+ const_iterator(iterator const& that)
+ : cntnr_(that.cntnr_), idx_(that.idx_) {}
+
+ private:
+ twofold_container const& cntnr_;
+ size_type idx_;
+ };
+
+public:
+ twofold_container()
+ {
+ items_[0] = value_type();
+ items_[1] = value_type();
+ }
+
+ twofold_container(value_type const& one)
+ {
+ BOOST_ASSERT(one);
+ items_[0] = one;
+ items_[1] = value_type();
+ }
+
+ twofold_container(value_type const& one, value_type const& two)
+ {
+ BOOST_ASSERT(one);
+ BOOST_ASSERT(two);
+ if (one <= two)
+ {
+ items_[0] = one;
+ items_[1] = two;
+ }
+ else
+ {
+ items_[0] = two;
+ items_[1] = one;
+ }
+ }
+
+ size_type size() const
+ {
+ return is_initialized(items_[0]) ? is_initialized(items_[1]) ? 2: 1: 0;
+ }
+
+ iterator begin()
+ {
+ return iterator(*this, 0);
+ }
+
+ iterator end()
+ {
+ return iterator(*this, size());
+ }
+
+ const_iterator begin() const
+ {
+ return const_iterator(*this, 0);
+ }
+
+ const_iterator end() const
+ {
+ return const_iterator(*this, size());
+ }
+
+ void push_back(value_type const& item)
+ {
+ if (!is_initialized(items_[0]))
+ {
+ items_[0] = item;
+ }
+ else if (!is_initialized(items_[1]))
+ {
+ items_[1] = item;
+ }
+ else
+ {
+ BOOST_ASSERT(false);
+ }
+ }
+
+ iterator insert(iterator pos, value_type const& item)
+ {
+ switch (pos.idx_)
+ {
+ case 0:
+ switch (size())
+ {
+ case 0:
+ items_[0] = item;
+ return pos;
+ case 1:
+ items_[1] = items_[0];
+ items_[0] = item;
+ return pos;
+ default:
+ break;
+ }
+ case 1:
+ switch (size())
+ {
+ case 1:
+ items_[1] = item;
+ return pos;
+ default:
+ break;
+ }
+ }
+ BOOST_ASSERT(0);
+ }
+
+ value_type& operator[](std::size_t idx)
+ {
+ return items_[idx];
+ }
+
+ value_type const& operator[](std::size_t idx) const
+ {
+ return items_[idx];
+ }
+
+ bool operator<(twofold_container const& rhs) const
+ {
+ return memberwise_compare(*this, rhs) < 0;
+ }
+
+ bool operator>=(twofold_container const& rhs) const
+ {
+ return !operator<(rhs);
+ }
+
+ bool operator>(twofold_container const& rhs) const
+ {
+ return memberwise_compare(*this, rhs) > 0;
+ }
+
+ bool operator<=(twofold_container const& rhs) const
+ {
+ return !operator>(rhs);
+ }
+
+ bool operator==(twofold_container const& rhs) const
+ {
+ if (rhs.size() != size())
+ return false;
+ switch (size())
+ {
+ case 0:
+ return true;
+ case 1:
+ return items_[0] == rhs[0];
+ case 2:
+ return items_[0] == rhs[0] && items_[1] == rhs[1];
+ }
+ /* never get here */
+ return false;
+ }
+
+ bool operator!=(twofold_container const& rhs) const
+ {
+ return !operator==(rhs);
+ }
+
+ void swap(twofold_container& rhs)
+ {
+ std::swap(items_, rhs.items_);
+ }
+
+protected:
+ containing_type items_;
+};
+
+template<typename T_>
+inline twofold_container<T_>::iterator::iterator(
+ typename twofold_container<T_>::const_iterator const& that)
+ : cntnr_(const_cast<twofold_container&>(that.cntnr_)), idx_(that.idx_)
+{
+}
+
+#endif /* TWOFOLD_CONTAINER_HPP */
diff --git a/ecell4/egfrd/utils.cpp b/ecell4/egfrd/utils.cpp
new file mode 100644
index 0000000..955fca7
--- /dev/null
+++ b/ecell4/egfrd/utils.cpp
@@ -0,0 +1,18 @@
+#ifdef HAVE_CONFIG_H
+#include <ecell4/egfrd/config.h>
+#endif /* HAVE_CONFIG_H */
+
+#include <stdexcept>
+#include <string>
+#include <boost/lexical_cast.hpp>
+#include "utils.hpp"
+
+// GSL error handler.
+void gsl_error_handler( char const* reason, char const* file, int line, int gsl_errno )
+{
+ throw std::runtime_error( std::string( "GSL error: " ) +
+ std::string( reason ) +
+ std::string( " at " ) +
+ std::string( file ) + std::string( ":" ) +
+ boost::lexical_cast< std::string >( line ) );
+}
diff --git a/ecell4/egfrd/utils.hpp b/ecell4/egfrd/utils.hpp
new file mode 100644
index 0000000..6fc6ad8
--- /dev/null
+++ b/ecell4/egfrd/utils.hpp
@@ -0,0 +1,6 @@
+#ifndef UTILS_HPP
+#define UTILS_HPP
+
+void gsl_error_handler( char const* reason, char const* file, int line, int gsl_errno );
+
+#endif /* UTILS_HPP */
diff --git a/ecell4/egfrd/utils/array_helper.hpp b/ecell4/egfrd/utils/array_helper.hpp
new file mode 100644
index 0000000..90b7cb3
--- /dev/null
+++ b/ecell4/egfrd/utils/array_helper.hpp
@@ -0,0 +1,49 @@
+#ifndef ARRAY_HELPER_HPP
+#define ARRAY_HELPER_HPP
+
+#include <boost/array.hpp>
+#include <boost/preprocessor/config/limits.hpp>
+#include <boost/preprocessor/repetition/repeat.hpp>
+#include <boost/preprocessor/repetition/enum_params.hpp>
+#include <boost/preprocessor/cat.hpp>
+#include <boost/call_traits.hpp>
+
+#define ARRAY_HELPER_INNER_TPL(__z__, __n__, __d__) \
+ __d__[__n__] = BOOST_PP_CAT(p, __n__);
+
+#define ARRAY_HELPER_TPL(__z__, __n__, __d__) \
+template<typename T_> \
+inline ::boost::array<T_, __n__> array_gen(\
+ BOOST_PP_ENUM_PARAMS(__n__, T_ const& p)) \
+{ \
+ ::boost::array<T_, __n__> retval; \
+ BOOST_PP_REPEAT_ ## __z__(__n__, ARRAY_HELPER_INNER_TPL, retval) \
+ return retval; \
+}
+
+#ifndef WIN32_MSC
+BOOST_PP_REPEAT_FROM_TO(0, BOOST_PP_LIMIT_REPEAT, ARRAY_HELPER_TPL, )
+#else
+BOOST_PP_REPEAT_FROM_TO(0, 128, ARRAY_HELPER_TPL, )
+#endif
+
+#undef ARRAY_HELPER_TPL
+#undef ARRAY_HELPER_INNER_TPL
+
+template<std::size_t Nfrom_, typename std::size_t Nto_, typename T_, std::size_t Ncap_>
+inline ::boost::array<T_, Nto_ - Nfrom_>&
+array_slice(::boost::array<T_, Ncap_>& arr)
+{
+ BOOST_STATIC_ASSERT((Nto_ <= Ncap_ && Nto_ >= Nfrom_));
+ return *reinterpret_cast< ::boost::array<T_, Nto_ - Nfrom_>*>(&arr[Nfrom_]);
+}
+
+template<std::size_t Nto_, typename T_, std::size_t Nfrom_>
+inline ::boost::array<T_, Nto_> const&
+array_slice(::boost::array<T_, Nfrom_> const& arr)
+{
+ BOOST_STATIC_ASSERT((Nto_ <= Nfrom_));
+ return *reinterpret_cast< ::boost::array<T_, Nto_> const*>(&arr);
+}
+
+#endif /* ARRAY_HELPER_HPP */
diff --git a/ecell4/egfrd/utils/array_traits.hpp b/ecell4/egfrd/utils/array_traits.hpp
new file mode 100644
index 0000000..78afb2a
--- /dev/null
+++ b/ecell4/egfrd/utils/array_traits.hpp
@@ -0,0 +1,63 @@
+#ifndef ARRAY_CAST_HPP
+#define ARRAY_CAST_HPP
+
+#include <boost/array.hpp>
+#include <boost/type_traits/is_const.hpp>
+#include <boost/type_traits/remove_const.hpp>
+#include <boost/mpl/if.hpp>
+#include <boost/multi_array.hpp>
+
+template< typename T_ >
+struct num_elements
+{
+ struct cannot_deduce_number_of_elements_from_the_specified_type;
+ enum { _ = sizeof(cannot_deduce_number_of_elements_from_the_specified_type) };
+};
+
+template< typename T_, std::size_t N_ >
+struct num_elements< T_[ N_ ] >
+{
+ BOOST_STATIC_CONSTANT( std::size_t, value = N_ );
+};
+
+template< typename T_ >
+struct element_type_of
+{
+// typedef typename T_::value_type type;
+};
+
+template< typename T_, std::size_t N_ >
+struct element_type_of< T_[N_] >
+{
+ typedef T_ type;
+};
+
+template< typename T_, std::size_t N_ >
+struct element_type_of< boost::array< T_, N_ > >
+{
+ typedef T_ type;
+};
+
+template< typename T_, typename Talloc_ >
+struct element_type_of< boost::multi_array< T_, 1, Talloc_ > >
+{
+ typedef T_ type;
+};
+
+template< typename T_ >
+T_& array_cast( typename element_type_of< T_ >::type* elts )
+{
+ return *elts;
+}
+
+template< typename T_, typename Tx_ >
+T_& array_cast( Tx_& elts )
+{
+ BOOST_STATIC_ASSERT(( boost::is_same<
+ typename boost::remove_const<
+ typename element_type_of< T_ >::type >::type,
+ typename Tx_::value_type >::value ));
+ return reinterpret_cast< T_& >( *elts.data() );
+}
+
+#endif /* ARRAY_CAST_HPP */
diff --git a/ecell4/egfrd/utils/assoc_container_traits.hpp b/ecell4/egfrd/utils/assoc_container_traits.hpp
new file mode 100644
index 0000000..b593706
--- /dev/null
+++ b/ecell4/egfrd/utils/assoc_container_traits.hpp
@@ -0,0 +1,24 @@
+#ifndef ASSOC_CONTAINER_TRAITS_HPP
+#define ASSOC_CONTAINER_TRAITS_HPP
+
+#include <boost/range/value_type.hpp>
+
+template<typename Tassoc_>
+struct assoc_key
+{
+ typedef typename Tassoc_::key_type type;
+};
+
+template<typename Tassoc_>
+struct assoc_value
+{
+ typedef typename boost::range_value<Tassoc_>::type type;
+};
+
+template<typename Tassoc_>
+struct assoc_mapped
+{
+ typedef typename Tassoc_::mapped_type type;
+};
+
+#endif /* ASSOC_CONTAINER_TRAITS_HPP */
diff --git a/ecell4/egfrd/utils/base_type_walker.hpp b/ecell4/egfrd/utils/base_type_walker.hpp
new file mode 100644
index 0000000..21105aa
--- /dev/null
+++ b/ecell4/egfrd/utils/base_type_walker.hpp
@@ -0,0 +1,40 @@
+#ifndef UTILS_BASE_TYPE_WALKER_HPP
+#define UTILS_BASE_TYPE_WALKER_HPP
+
+#include <boost/call_traits.hpp>
+
+template<typename Twalker_, typename T_, typename TwalkerHolder_ = Twalker_ const&>
+class base_type_walker
+{
+public:
+ typedef Twalker_ walker_type;
+ typedef TwalkerHolder_ walker_holder_type;
+
+ base_type_walker(typename boost::call_traits<walker_holder_type>::param_type walker): walker(walker) {}
+
+ static const bool has_base_class = sizeof(typename T_::base_type**) == sizeof(void*);
+
+ void operator()()
+ {
+ return this->operator()<T_>(0);
+ }
+
+private:
+ template<typename T>
+ void operator()(typename T::base_type*) const
+ {
+ walker.template operator()<T>();
+ base_type_walker<Twalker_, typename T::base_type>(walker).operator()();
+ }
+
+ template<typename T>
+ void operator()(...) const
+ {
+ walker.template operator()<T>();
+ }
+
+public:
+ walker_holder_type walker;
+};
+
+#endif /* UTILS_BASE_TYPE_WALKER_HPP */
diff --git a/ecell4/egfrd/utils/fun_composition.hpp b/ecell4/egfrd/utils/fun_composition.hpp
new file mode 100644
index 0000000..853401b
--- /dev/null
+++ b/ecell4/egfrd/utils/fun_composition.hpp
@@ -0,0 +1,189 @@
+#ifndef FUN_COMPOSITION_HPP
+#define FUN_COMPOSITION_HPP
+
+namespace detail
+{
+ template < typename Tderived_, typename Tfun1_, typename Tfun2_,
+ typename Tretval_ = typename Tfun1_::result_type >
+ struct unary_compose_impl
+ {
+ typedef typename Tfun2_::argument_type argument_type;
+ typedef typename Tfun1_::result_type result_type;
+
+ unary_compose_impl( Tfun1_ const& f1, Tfun2_ const& f2 )
+ : f1_( f1 ), f2_( f2 ) {}
+
+ result_type operator()( argument_type const& val ) const
+ {
+ return f1_( f2_( val ) );
+ }
+
+ result_type operator()( argument_type const& val )
+ {
+ return f1_( f2_( val ) );
+ }
+
+ result_type operator()( argument_type& val ) const
+ {
+ return f1_( f2_( val ) );
+ }
+
+ result_type operator()( argument_type& val )
+ {
+ return f1_( f2_( val ) );
+ }
+
+ private:
+ Tfun1_ f1_;
+ Tfun2_ f2_;
+ };
+
+ template < typename Tderived_, typename Tfun1_, typename Tfun2_ >
+ struct unary_compose_impl< Tderived_, Tfun1_, Tfun2_, void >
+ {
+ typedef typename Tfun2_::argument_type argument_type;
+ typedef void result_type;
+
+ unary_compose_impl( Tfun1_ const& f1, Tfun2_ const& f2 )
+ : f1_( f1 ), f2_( f2 ) {}
+
+ void operator()( argument_type const& val ) const
+ {
+ f1_( f2_( val ) );
+ }
+
+ void operator()( argument_type const& val )
+ {
+ f1_( f2_( val ) );
+ }
+
+ void operator()( argument_type& val ) const
+ {
+ f1_( f2_( val ) );
+ }
+
+ void operator()( argument_type& val )
+ {
+ f1_( f2_( val ) );
+ }
+
+ private:
+ Tfun1_ f1_;
+ Tfun2_ f2_;
+ };
+
+ template < typename Tderived_, typename Tfun1_, typename Tfun2_,
+ typename Tretval_ = typename Tfun1_::result_type >
+ struct binary_compose_impl
+ {
+ typedef typename Tfun2_::first_argument_type first_argument_type;
+ typedef typename Tfun2_::second_argument_type second_argument_type;
+ typedef typename Tfun1_::result_type result_type;
+
+ binary_compose_impl( Tfun1_ const& f1, Tfun2_ const& f2 )
+ : f1_( f1 ), f2_( f2 ) {}
+
+ result_type operator()( first_argument_type const& v1,
+ second_argument_type const& v2 ) const
+ {
+ return f1_( f2_( v1, v2 ) );
+ }
+
+ result_type operator()( first_argument_type const& v1,
+ second_argument_type const& v2 )
+ {
+ return f1_( f2_( v1, v2 ) );
+ }
+
+ result_type operator()( first_argument_type& v1,
+ second_argument_type& v2 ) const
+ {
+ return f1_( f2_( v1, v2 ) );
+ }
+
+ result_type operator()( first_argument_type& v1,
+ second_argument_type& v2 )
+ {
+ return f1_( f2_( v1, v2 ) );
+ }
+
+ private:
+ Tfun1_ f1_;
+ Tfun2_ f2_;
+ };
+
+ template < typename Tderived_, typename Tfun1_, typename Tfun2_ >
+ struct binary_compose_impl< Tderived_, Tfun1_, Tfun2_, void >
+ {
+ typedef typename Tfun2_::first_argument_type first_argument_type;
+ typedef typename Tfun2_::second_argument_type second_argument_type;
+ typedef void result_type;
+
+ binary_compose_impl( Tfun1_ const& f1, Tfun2_ const& f2 )
+ : f1_( f1 ), f2_( f2 ) {}
+
+ void operator()( first_argument_type const& v1,
+ second_argument_type const& v2 ) const
+ {
+ f1_( f2_( v1, v2 ) );
+ }
+
+ void operator()( first_argument_type const& v1,
+ second_argument_type const& v2 )
+ {
+ f1_( f2_( v1, v2 ) );
+ }
+
+ void operator()( first_argument_type& v1,
+ second_argument_type& v2 ) const
+ {
+ f1_( f2_( v1, v2 ) );
+ }
+
+ void operator()( first_argument_type& v1,
+ second_argument_type& v2 )
+ {
+ f1_( f2_( v1, v2 ) );
+ }
+
+ private:
+ Tfun1_ f1_;
+ Tfun2_ f2_;
+ };
+} // namespace detail
+
+template < typename Tfun1_, typename Tfun2_ >
+struct unary_compose
+ : public detail::unary_compose_impl<unary_compose< Tfun1_, Tfun2_ >,
+ Tfun1_, Tfun2_ >
+{
+public:
+ unary_compose( Tfun1_ const& f1, Tfun2_ const& f2 )
+ : detail::unary_compose_impl< unary_compose, Tfun1_, Tfun2_ >( f1, f2 ) {}
+};
+
+template < typename Tfun1_, typename Tfun2_ >
+inline unary_compose< Tfun1_, Tfun2_ >
+compose_unary( Tfun1_ const& f1, Tfun2_ const& f2 )
+{
+ return unary_compose< Tfun1_, Tfun2_ >( f1, f2 );
+}
+
+template < typename Tfun1_, typename Tfun2_ >
+struct binary_compose
+ : public detail::binary_compose_impl<binary_compose< Tfun1_, Tfun2_ >,
+ Tfun1_, Tfun2_ >
+{
+public:
+ binary_compose( Tfun1_ const& f1, Tfun2_ const& f2 )
+ : detail::binary_compose_impl< binary_compose, Tfun1_, Tfun2_ >( f1, f2 ) {}
+};
+
+template < typename Tfun1_, typename Tfun2_ >
+inline binary_compose< Tfun1_, Tfun2_ >
+compose_binary( Tfun1_ const& f1, Tfun2_ const& f2 )
+{
+ return binary_compose< Tfun1_, Tfun2_ >( f1, f2 );
+}
+
+#endif /* FUN_COMPOSITION_HPP */
diff --git a/ecell4/egfrd/utils/fun_wrappers.hpp b/ecell4/egfrd/utils/fun_wrappers.hpp
new file mode 100644
index 0000000..4734479
--- /dev/null
+++ b/ecell4/egfrd/utils/fun_wrappers.hpp
@@ -0,0 +1,135 @@
+#ifndef FUN_WRAPPERS_HPP
+#define FUN_WRAPPERS_HPP
+
+#include <functional>
+#include <boost/utility/enable_if.hpp>
+#include <boost/type_traits/is_reference.hpp>
+#include <boost/pointee.hpp>
+#include <boost/call_traits.hpp>
+//#include "utils/fun_composition.hpp"
+#include "./fun_composition.hpp"
+
+template < typename T_ >
+struct delete_ptr: public std::unary_function<T_*, void>
+{
+ typedef void result_type;
+ typedef T_* argument_type;
+
+ void operator()( T_* ptr ) const
+ {
+ delete ptr;
+ }
+};
+
+template<typename T_, typename Targ_>
+struct reinterpret_caster: public std::unary_function<Targ_, T_>
+{
+ T_ operator()(Targ_ const& v) const
+ {
+ return reinterpret_cast<T_>(v);
+ }
+};
+
+template<typename T_, typename Targ_>
+struct reinterpret_caster<T_&, Targ_&>: public std::unary_function<Targ_&, T_&>
+{
+ T_& operator()(Targ_& v) const
+ {
+ return reinterpret_cast<T_&>(v);
+ }
+};
+
+template<typename T_, typename Targ_>
+inline T_ reinterpret_cast_wrapper(Targ_ const& v, typename boost::disable_if<boost::is_reference<T_> >::type* = 0)
+{
+ return reinterpret_caster<T_, Targ_>()(v);
+}
+
+template<typename T_, typename Targ_>
+inline T_& reinterpret_cast_wrapper(Targ_& v)
+{
+ return reinterpret_caster<T_&, Targ_&>()(v);
+}
+
+template<typename T_, typename Targ_>
+struct dynamic_caster: std::unary_function<Targ_, T_>
+{
+ T_ operator()(Targ_ const& v)
+ {
+ return dynamic_cast<T_>(v);
+ }
+};
+
+template<typename T_, typename Targ_>
+struct dynamic_caster<T_&, Targ_&>: std::unary_function<Targ_&, T_&>
+{
+ T_& operator()(Targ_& v)
+ {
+ return dynamic_cast<T_&>(v);
+ }
+};
+
+template<typename T_, typename Targ_>
+inline T_ dynamic_cast_wrapper(Targ_ const& v, typename boost::disable_if<boost::is_reference<T_> >::type* = 0)
+{
+ return dynamic_caster<T_, Targ_>()(v);
+}
+
+template<typename T_, typename Targ_>
+inline T_& dynamic_cast_wrapper(Targ_& v)
+{
+ return dynamic_caster<T_&, Targ_&>()(v);
+}
+
+template<typename Talloc_>
+struct destruct_ptr
+ : std::unary_function<typename Talloc_::pointer, void>
+{
+public:
+ typedef typename Talloc_::pointer argument_type;
+ typedef void result_type;
+
+public:
+ destruct_ptr(Talloc_& alloc): alloc_(alloc) {}
+
+ void operator()(argument_type ptr) const
+ {
+ alloc_.destroy(ptr);
+ }
+
+private:
+ Talloc_& alloc_;
+};
+
+template<typename Talloc_>
+struct default_initializer
+ : std::unary_function<typename Talloc_::reference, void>
+{
+ typedef typename Talloc_::reference argument_type;
+ typedef void result_type;
+
+ default_initializer(Talloc_& alloc): alloc_(alloc) {}
+
+ void operator()(argument_type ptr) const
+ {
+ new(alloc_.address(ptr)) typename Talloc_::value_type();
+ }
+
+private:
+ Talloc_& alloc_;
+};
+
+template <typename T_>
+struct dereference: std::unary_function<T_, typename boost::pointee<T_>::type&>
+{
+ typedef typename boost::pointee<T_>::type& result_type;
+ typedef T_* argument_type;
+
+ result_type
+ operator()(typename boost::call_traits<T_>::param_type ptr) const
+ {
+ return *ptr;
+ }
+};
+
+#endif /* FUN_WRAPPERS_HPP */
diff --git a/ecell4/egfrd/utils/get_default_impl.hpp b/ecell4/egfrd/utils/get_default_impl.hpp
new file mode 100644
index 0000000..b61a2c4
--- /dev/null
+++ b/ecell4/egfrd/utils/get_default_impl.hpp
@@ -0,0 +1,46 @@
+#ifndef GET_DEFAULT_IMPL_HPP
+#define GET_DEFAULT_IMPL_HPP
+
+#include <map>
+#include <set>
+#include <vector>
+
+#if defined(HAVE_UNORDERED_MAP)
+#include <unordered_map>
+#elif defined(HAVE_TR1_UNORDERED_MAP)
+#include <tr1/unordered_map>
+#elif defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+#include <boost/unordered_map.hpp>
+#endif /* HAVE_UNORDERED_MAP */
+
+namespace get_default_impl
+{
+ namespace std
+ {
+ template<typename Tkey_, typename Tval_>
+ struct map
+ {
+ typedef ::std::map<Tkey_, Tval_> type;
+ };
+
+ template<typename Tkey_, typename Tval_>
+ struct unordered_map
+ {
+#if defined(HAVE_UNORDERED_MAP)
+ typedef ::std::unordered_map<Tkey_, Tval_> type;
+#elif defined(HAVE_TR1_UNORDERED_MAP)
+ typedef ::std::tr1::unordered_map<Tkey_, Tval_> type;
+#elif defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+ typedef ::boost::unordered_map<Tkey_, Tval_> type;
+#endif
+ };
+
+ template<typename Tval_>
+ struct vector
+ {
+ typedef ::std::vector<Tval_> type;
+ };
+ } // std
+} // namespace get_default_impl
+
+#endif /* GET_DEFAULT_IMPL_HPP */
diff --git a/ecell4/egfrd/utils/map_adapter.hpp b/ecell4/egfrd/utils/map_adapter.hpp
new file mode 100644
index 0000000..6b186da
--- /dev/null
+++ b/ecell4/egfrd/utils/map_adapter.hpp
@@ -0,0 +1,192 @@
+#ifndef MAP_ADAPTER_HPP
+#define MAP_ADAPTER_HPP
+
+#include <utility>
+#include "../utils.hpp"
+#include <boost/range/size.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/rbegin.hpp>
+#include <boost/range/rend.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/range/size_type.hpp>
+#include <boost/range/difference_type.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/reverse_iterator.hpp>
+#include <boost/range/const_reverse_iterator.hpp>
+#include "assoc_container_traits.hpp"
+
+template<typename Tcntnr_, typename Thdlr_>
+struct map_adapter
+{
+public:
+ typedef Tcntnr_ container_type;
+ typedef typename boost::range_value<container_type>::type value_type;
+ typedef typename boost::range_size<container_type>::type size_type;
+ typedef typename boost::range_difference<container_type>::type difference_type;
+ typedef typename boost::range_iterator<container_type>::type iterator;
+ typedef typename boost::range_const_iterator<container_type>::type const_iterator;
+ typedef typename boost::range_reverse_iterator<container_type>::type reverse_iterator;
+ typedef typename boost::range_const_reverse_iterator<container_type>::type const_reverse_iterator;
+ typedef typename assoc_key<Tcntnr_>::type key_type;
+ typedef typename assoc_mapped<Tcntnr_>::type mapped_type;
+
+ typedef value_type* pointer;
+ typedef value_type const* const_pointer;
+ typedef value_type& reference;
+ typedef value_type const& const_reference;
+
+public:
+ ~map_adapter()
+ {
+ hdlr_.destroy(*this);
+ }
+
+ size_type size() const
+ {
+ return boost::size(cntnr_);
+ }
+
+ bool empty() const
+ {
+ return size() == 0;
+ }
+
+ iterator begin()
+ {
+ return boost::begin(cntnr_);
+ }
+
+ const_iterator begin() const
+ {
+ return boost::begin(cntnr_);
+ }
+
+ iterator end()
+ {
+ return boost::end(cntnr_);
+ }
+
+ const_iterator end() const
+ {
+ return boost::end(cntnr_);
+ }
+
+ reverse_iterator rbegin()
+ {
+ return boost::rbegin(cntnr_);
+ }
+
+ const_reverse_iterator rbegin() const
+ {
+ return boost::rbegin(cntnr_);
+ }
+
+ reverse_iterator rend()
+ {
+ return boost::rend(cntnr_);
+ }
+
+ const_reverse_iterator rend() const
+ {
+ return boost::end(cntnr_);
+ }
+
+ iterator find(key_type const& k)
+ {
+ return cntnr_.find(k);
+ }
+
+ const_iterator find(key_type const& k) const
+ {
+ return cntnr_.find(k);
+ }
+
+ iterator lower_bound(key_type const& k)
+ {
+ return cntnr_.lower_bound(k);
+ }
+
+ const_iterator lower_bound(key_type const& k) const
+ {
+ return cntnr_.lower_bound(k);
+ }
+
+ iterator upper_bound(key_type const& k)
+ {
+ return cntnr_.upper_bound(k);
+ }
+
+ const_iterator upper_bound(key_type const& k) const
+ {
+ return cntnr_.upper_bound(k);
+ }
+
+ size_type erase(key_type const& k)
+ {
+ return cntnr_.erase(k);
+ }
+
+ void erase(iterator const& pos)
+ {
+ return cntnr_.erase(pos);
+ }
+
+ void erase(iterator const& b, iterator const& e)
+ {
+ return cntnr_.erase(b, e);
+ }
+
+ std::pair<iterator, bool> insert(value_type const& v)
+ {
+ hdlr_.template insert<map_adapter>(v);
+ return cntnr_.insert(v);
+ }
+
+ iterator insert(iterator const& hint, value_type const& v)
+ {
+ hdlr_.template insert<map_adapter>(v);
+ return cntnr_.insert(hint, v);
+ }
+
+ template<typename Titer_>
+ void insert(Titer_ const& b, Titer_ const& e)
+ {
+ hdlr_.template insert<map_adapter>(b, e);
+ cntnr_.insert(b, e);
+ }
+
+ mapped_type const& at(key_type const& k) const
+ {
+ return cntnr_.at(k);
+ }
+
+ mapped_type& at(key_type const& k)
+ {
+ return cntnr_.at(k);
+ }
+
+ mapped_type const& operator[](key_type const& k) const
+ {
+ return at(k);
+ }
+
+ mapped_type& operator[](key_type& k) const
+ {
+ return at(k);
+ }
+
+ void clear()
+ {
+ cntnr_.clear();
+ }
+
+ map_adapter(Thdlr_ hdlr): hdlr_(hdlr) {}
+
+private:
+ container_type cntnr_;
+ Thdlr_ hdlr_;
+};
+
+#endif /* MAP_ADAPTER_HPP */
diff --git a/ecell4/egfrd/utils/math.hpp b/ecell4/egfrd/utils/math.hpp
new file mode 100644
index 0000000..25e6754
--- /dev/null
+++ b/ecell4/egfrd/utils/math.hpp
@@ -0,0 +1,26 @@
+#ifndef UTILS_MATH_HPP
+#define UTILS_MATH_HPP
+
+#include <algorithm>
+#include <cmath>
+
+/**
+ * Return True if a and b are equal, subject to given tolerances. Float
+ * comparison.
+ *
+ * See also numpy.allclose().
+ *
+ * The (relative) tolerance must be positive and << 1.0
+ *
+ * Instead of specifying an absolute tolerance, you can speciy a typical
+ * value for a or b. The absolute tolerance is then the relative tolerance
+ * multipied by this typical value, and will be used when comparing a value
+ * to zero. By default, the typical value is 1.
+ */
+template<typename T>
+inline bool feq(T const& a, T const& b, T const& typical = 1., double tolerance = 1e-7)
+{
+ return std::abs(a - b) <= tolerance * (typical + std::min(std::abs(a), std::abs(b)));
+}
+
+#endif /* UTILS_MATH_HPP */
diff --git a/ecell4/egfrd/utils/memberwise_compare.hpp b/ecell4/egfrd/utils/memberwise_compare.hpp
new file mode 100644
index 0000000..47aaedb
--- /dev/null
+++ b/ecell4/egfrd/utils/memberwise_compare.hpp
@@ -0,0 +1,36 @@
+#ifndef MEMBERWISE_COMPARE_HPP
+#define MEMBERWISE_COMPARE_HPP
+
+#include <algorithm>
+#include <utility>
+#include <boost/range/size.hpp>
+#include <boost/range/const_iterator.hpp>
+
+template<typename Tlhs_, typename Trhs_>
+inline int memberwise_compare(Tlhs_ const& lhs, Trhs_ const& rhs)
+{
+ typedef typename boost::range_const_iterator<Tlhs_>::type lhs_iterator;
+ typedef typename boost::range_const_iterator<Trhs_>::type rhs_iterator;
+
+ if (boost::size(lhs) <= boost::size(rhs))
+ {
+ std::pair<lhs_iterator, rhs_iterator> pair(
+ std::mismatch(lhs.begin(), lhs.end(), rhs.begin()));
+ if (pair.first == lhs.end())
+ return boost::size(lhs) - boost::size(rhs);
+ return *pair.first < *pair.second ? -1:
+ *pair.first > *pair.second ? 1: 0;
+ }
+ else if (boost::size(lhs) > boost::size(rhs))
+ {
+ std::pair<rhs_iterator, lhs_iterator> pair(
+ std::mismatch(rhs.begin(), rhs.end(), lhs.begin()));
+ if (pair.first == rhs.end())
+ return 1;
+ return *pair.first < *pair.second ? 1:
+ *pair.first > *pair.second ? -1: 0;
+ }
+ return 0;
+}
+
+#endif /* MEMBERWISE_COMPARE_HPP */
diff --git a/ecell4/egfrd/utils/pair.hpp b/ecell4/egfrd/utils/pair.hpp
new file mode 100644
index 0000000..bcb9db2
--- /dev/null
+++ b/ecell4/egfrd/utils/pair.hpp
@@ -0,0 +1,134 @@
+#ifndef UTILS_PAIR_HPP
+#define UTILS_PAIR_HPP
+
+#include <boost/range/size.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/iterator_range.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/iterator/transform_iterator.hpp>
+#include <boost/type_traits/remove_const.hpp>
+//#include "utils/range.hpp"
+#include "./range.hpp"
+
+template < typename T_ >
+struct select_first
+{
+ typedef T_ argument_type;
+ typedef typename T_::first_type result_type;
+
+ typename T_::first_type& operator()( T_& pair ) const
+ {
+ return pair.first;
+ }
+
+ typename T_::first_type const& operator()( T_ const& pair ) const
+ {
+ return pair.first;
+ }
+};
+
+template < typename T_ >
+struct select_second
+{
+ typedef T_ argument_type;
+ typedef typename T_::second_type result_type;
+
+ typename T_::second_type& operator()( T_& pair ) const
+ {
+ return pair.second;
+ }
+
+ typename T_::second_type const& operator()( T_ const& pair ) const
+ {
+ return pair.second;
+ }
+};
+
+template<typename T_>
+struct get_select_first_iterator
+{
+ typedef boost::transform_iterator<
+ select_first<typename boost::iterator_value<T_>::type>, T_> type;
+};
+
+template<typename T_>
+struct get_select_second_iterator
+{
+ typedef boost::transform_iterator<
+ select_second<typename boost::iterator_value<T_>::type>, T_> type;
+};
+
+template<typename T_>
+inline typename get_select_first_iterator<T_>::type
+make_select_first_iterator(T_ const& iter)
+{
+ return typename get_select_first_iterator<T_>::type(iter,
+ select_first<typename boost::iterator_value<T_>::type>());
+
+}
+
+template<typename T_>
+inline typename get_select_second_iterator<T_>::type
+make_select_second_iterator(T_ const& iter)
+{
+ return typename get_select_second_iterator<T_>::type(iter,
+ select_second<typename boost::iterator_value<T_>::type>());
+}
+
+template<typename Trange_>
+struct get_select_first_range
+{
+ typedef select_first<typename boost::range_value<Trange_>::type> functor_type;
+ typedef typename get_transformed_range<Trange_, functor_type>::type type;
+};
+
+template<typename Trange_>
+struct get_select_second_range
+{
+ typedef select_second<typename boost::range_value<Trange_>::type> functor_type;
+ typedef typename get_transformed_range<Trange_, functor_type>::type type;
+};
+
+template<typename Trange_>
+inline typename get_select_first_range<Trange_>::type
+make_select_first_range(Trange_& range)
+{
+ typedef typename get_select_first_range<Trange_>::type type;
+ return type(range, typename type::functor_type());
+}
+
+template<typename Trange_>
+inline typename get_select_first_range<Trange_>::type
+make_select_first_range(Trange_ const& range)
+{
+ typedef typename get_select_first_range<const Trange_>::type type;
+ return type(range, typename type::functor_type());
+}
+
+template<typename Trange_>
+inline typename get_select_second_range<Trange_>::type
+make_select_second_range(Trange_& range)
+{
+ typedef typename get_select_second_range<Trange_>::type type;
+ return type(range, typename type::functor_type());
+}
+
+template<typename Trange_>
+inline typename get_select_second_range<Trange_>::type
+make_select_second_range(Trange_ const& range)
+{
+ typedef typename get_select_second_range<const Trange_>::type type;
+ return type(range, typename type::functor_type());
+}
+
+template<typename Tpair_>
+struct remove_const_first
+{
+ typedef std::pair<typename boost::remove_const<typename Tpair_::first_type>::type,
+ typename Tpair_::second_type> type;
+};
+
+#endif /* UTILS_PAIR_HPP */
diff --git a/ecell4/egfrd/utils/pointer_as_ref.hpp b/ecell4/egfrd/utils/pointer_as_ref.hpp
new file mode 100644
index 0000000..9effd76
--- /dev/null
+++ b/ecell4/egfrd/utils/pointer_as_ref.hpp
@@ -0,0 +1,55 @@
+#ifndef UTILS_POINTER_AS_REF_HPP
+#define UTILS_POINTER_AS_REF_HPP
+
+#include <boost/get_pointer.hpp>
+#include <boost/call_traits.hpp>
+
+template<typename T_, typename Tholder_ = T_*>
+struct pointer_as_ref
+{
+ typedef T_ element_type;
+ typedef Tholder_ holder_type;
+
+ operator T_&() const { return *ptr_; }
+
+ T_& operator=(element_type const& val) const
+ {
+ *ptr_ = val;
+ return *ptr_;
+ }
+
+ T_* get() const
+ {
+ return ptr_;
+ }
+
+ void set(T_* ptr)
+ {
+ ptr_ = ptr;
+ }
+
+ operator bool() const
+ {
+ return !!ptr_;
+ }
+
+ explicit pointer_as_ref(typename boost::call_traits<holder_type>::param_type ptr)
+ : ptr_(ptr) {}
+
+ explicit pointer_as_ref(): ptr_(0) {}
+
+private:
+ holder_type ptr_;
+};
+
+namespace boost {
+
+template<typename T, typename Tholder>
+inline T* get_pointer(::pointer_as_ref<T, Tholder> const& p)
+{
+ return p.get();
+}
+
+} // namespace boost
+
+#endif /* UTILS_POINTER_AS_REF_HPP */
diff --git a/ecell4/egfrd/utils/pointer_preds.hpp b/ecell4/egfrd/utils/pointer_preds.hpp
new file mode 100644
index 0000000..0f56eb8
--- /dev/null
+++ b/ecell4/egfrd/utils/pointer_preds.hpp
@@ -0,0 +1,17 @@
+#ifndef POINTER_FUN_HPP
+#define POINTER_FUN_HPP
+
+template < class T >
+struct pointee_greater
+{
+ bool operator()( T x, T y ) const { return *y < *x; }
+};
+
+
+template < class T >
+struct pointee_less
+{
+ bool operator()( T x, T y ) const { return *y > *x; }
+};
+
+#endif /* POINTER_PREDS */
diff --git a/ecell4/egfrd/utils/random.hpp b/ecell4/egfrd/utils/random.hpp
new file mode 100644
index 0000000..4205c71
--- /dev/null
+++ b/ecell4/egfrd/utils/random.hpp
@@ -0,0 +1,20 @@
+#ifndef UTILS_RANDOM_HPP
+#define UTILS_RANDOM_HPP
+
+#include <boost/range/size.hpp>
+#include <boost/range/size_type.hpp>
+#include <algorithm>
+
+template<typename Trng_, typename Tracntnr_>
+inline void shuffle(Trng_& rng, Tracntnr_& cntnr)
+{
+ typedef typename boost::range_size<Tracntnr_>::type size_type;
+ for (size_type i = boost::size(cntnr); i > 0;)
+ {
+ --i;
+ const size_type j(rng.uniform_int(0, i));
+ std::swap(cntnr[i], cntnr[j]);
+ }
+}
+
+#endif /* UTILS_RANDOM_HPP */
diff --git a/ecell4/egfrd/utils/range.hpp b/ecell4/egfrd/utils/range.hpp
new file mode 100644
index 0000000..c76444b
--- /dev/null
+++ b/ecell4/egfrd/utils/range.hpp
@@ -0,0 +1,333 @@
+#ifndef UTILS_RANGE_HPP
+#define UTILS_RANGE_HPP
+
+#include <boost/range/size.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/iterator_range.hpp>
+#include <boost/type_traits/is_convertible.hpp>
+#include <boost/type_traits/is_same.hpp>
+#include <boost/mpl/bool.hpp>
+#include <boost/mpl/and.hpp>
+#include <boost/mpl/not.hpp>
+#include <boost/iterator/iterator_traits.hpp>
+#include <boost/iterator/iterator_categories.hpp>
+#include <boost/iterator/transform_iterator.hpp>
+#include <boost/iterator/filter_iterator.hpp>
+#include <boost/utility/enable_if.hpp>
+
+template<typename Trange_>
+struct range_iterator_category
+ : boost::BOOST_ITERATOR_CATEGORY<typename boost::range_iterator<Trange_>::type> {};
+
+template<typename Trange_, typename Ticat_>
+struct check_range_iterator_category
+ : boost::is_convertible<
+ typename boost::iterator_category_to_traversal<
+ typename range_iterator_category<Trange_>::type >::type,
+ typename boost::iterator_category_to_traversal<Ticat_>::type > {};
+
+template<typename Trange_>
+struct is_sized
+ : check_range_iterator_category<Trange_, boost::random_access_traversal_tag>
+{
+};
+
+template<typename Trange_>
+struct range_size: boost::range_difference<Trange_> {};
+
+template<typename Trange_>
+struct range_size_retriever
+{
+ typedef Trange_ argument_type;
+ typedef typename range_size<Trange_>::type result_type;
+
+ result_type operator()(argument_type const& range) const
+ {
+ return boost::size(range);
+ }
+};
+
+template<typename Trange_>
+inline typename range_size<Trange_>::type
+size(Trange_ const& r)
+{
+ return range_size_retriever<Trange_>()(r);
+}
+
+template<typename Titer_>
+class sized_iterator_range: public boost::iterator_range<Titer_>
+{
+ typedef boost::iterator_range<Titer_> base_type;
+
+public:
+ sized_iterator_range(): size_(0) {}
+
+ template<typename Taiter_>
+ sized_iterator_range(Taiter_ begin, Taiter_ end)
+ : base_type(begin, end), size_(end - begin) {}
+
+ template<typename Trange_>
+ sized_iterator_range(Trange_ const& r)
+ : base_type(r), size_(::size(r)) {}
+
+ template<typename Trange_>
+ sized_iterator_range(Trange_& r)
+ : base_type(r), size_(::size(r)) {}
+
+ template<typename Taiter_>
+ sized_iterator_range(Taiter_ begin, Taiter_ end,
+ typename base_type::size_type size)
+ : base_type(begin, end), size_(size) {}
+
+ template<typename Trange_>
+ sized_iterator_range(Trange_ const& r, typename base_type::size_type size)
+ : base_type(r), size_(size) {}
+
+ template<typename Trange_>
+ sized_iterator_range(Trange_& r, typename base_type::size_type size)
+ : base_type(r), size_(size) {}
+
+ typename base_type::size_type size() const
+ {
+ return size_;
+ }
+
+private:
+ typename base_type::size_type size_;
+};
+
+template<typename Trange_>
+struct is_referencing_range: boost::mpl::false_ {};
+
+template<typename Titer_>
+struct is_referencing_range<std::pair<Titer_, Titer_> >: boost::mpl::true_ {};
+
+template<typename Titer_>
+struct is_referencing_range<boost::iterator_range<Titer_> >: boost::mpl::true_ {};
+
+template<typename Titer_>
+struct is_sized<sized_iterator_range<Titer_> >: boost::mpl::true_
+{
+};
+
+template<typename Tfn, typename Trange>
+inline void call_with_size_if_randomly_accessible(
+ Tfn& fn, Trange const &range,
+ typename boost::enable_if<is_sized<Trange> >::type* = 0)
+{
+ fn(::size(range));
+}
+
+template<typename Tfn, typename Trange>
+inline void call_with_size_if_randomly_accessible(
+ Tfn& fn, Trange const &range,
+ typename boost::disable_if<is_sized<Trange> >::type* = 0)
+{
+}
+
+template<typename Tfn, typename Trange>
+inline void call_with_size_if_randomly_accessible(
+ Tfn const& fn, Trange const &range,
+ typename boost::enable_if<is_sized<Trange> >::type* = 0)
+{
+ fn(::size(range));
+}
+
+template<typename Tfn, typename Trange>
+inline void call_with_size_if_randomly_accessible(
+ Tfn const& fn, Trange const &range,
+ typename boost::disable_if<is_sized<Trange> >::type* = 0)
+{
+}
+
+template<typename Titer_>
+struct range_size<sized_iterator_range<Titer_> >
+{
+ typedef std::size_t type;
+};
+
+template<typename Titer_>
+struct range_size_retriever<sized_iterator_range<Titer_> >
+{
+ typedef sized_iterator_range<Titer_> argument_type;
+ typedef typename range_size<argument_type>::type result_type;
+
+ result_type operator()(argument_type const& range) const
+ {
+ return range.size();
+ }
+};
+
+namespace detail {
+
+template<typename Trange_ = void, bool N_ = boost::mpl::and_<
+ boost::mpl::not_<boost::is_same<Trange_, void> >,
+ is_sized<Trange_> >::value>
+struct get_default_range_holder
+{
+ template<typename Titer_>
+ struct apply
+ {
+ typedef boost::iterator_range<Titer_> type;
+ };
+};
+
+template<typename Trange_>
+struct get_default_range_holder<Trange_, true>
+{
+ template<typename Titer_>
+ struct apply
+ {
+ typedef sized_iterator_range<Titer_> type;
+ };
+};
+
+} // namespace detail
+
+template<typename Titer_, typename Tfun_, typename Tholder_getter_ = detail::get_default_range_holder<> >
+class transformed_range
+{
+public:
+ typedef Titer_ base_iterator;
+ typedef Tfun_ functor_type;
+ typedef boost::transform_iterator<Tfun_, base_iterator> iterator;
+ typedef typename Tholder_getter_::template apply<base_iterator>::type holder_type;
+ typedef iterator const_iterator;
+ typedef typename boost::iterator_value<base_iterator>::type value_type;
+ typedef typename boost::iterator_difference<base_iterator>::type difference_type;
+ typedef std::size_t size_type;
+ typedef typename boost::iterator_reference<base_iterator>::type reference;
+ typedef reference const_reference;
+
+public:
+ template<typename Trange>
+ transformed_range(Trange& range, Tfun_ const& fun)
+ : base_(range), fun_(fun) {}
+
+ template<typename Trange>
+ transformed_range(Trange const& range, Tfun_ const& fun)
+ : base_(range), fun_(fun) {}
+
+ holder_type base() const
+ {
+ return base_;
+ }
+
+ iterator begin() const
+ {
+ return iterator(boost::begin(base_), fun_);
+ }
+
+ iterator end() const
+ {
+ return iterator(boost::end(base_), fun_);
+ }
+
+ size_type size() const
+ {
+ return ::size(base_);
+ }
+
+ reference operator[](size_type idx) const
+ {
+ return fun_()(base_[idx]);
+ }
+
+private:
+ holder_type base_;
+ functor_type fun_;
+};
+
+template<typename Trange_, typename Tfun_>
+struct get_transformed_range
+{
+ typedef transformed_range<typename boost::range_iterator<Trange_>::type, Tfun_, detail::get_default_range_holder<Trange_> > type;
+};
+
+template<typename Trange_, typename Tfun_>
+struct get_transformed_range<const Trange_, Tfun_>
+{
+ typedef transformed_range<typename boost::range_const_iterator<Trange_>::type, Tfun_, detail::get_default_range_holder<Trange_> > type;
+};
+
+template<typename Trange_, typename Tfun_>
+inline typename get_transformed_range<const Trange_, Tfun_>::type
+make_transform_iterator_range(Trange_ const& range, Tfun_ const& fun)
+{
+ typedef typename get_transformed_range<const Trange_, Tfun_>::type transformed_range;
+ return transformed_range(range, fun);
+}
+
+template<typename Trange_, typename Tfun_>
+inline typename get_transformed_range<Trange_, Tfun_>::type
+make_transform_iterator_range(Trange_ const& range, Tfun_ const& fun, bool)
+{
+ typedef typename get_transformed_range<Trange_, Tfun_>::type transformed_range;
+ return transformed_range(range, fun);
+}
+
+template<typename Titer_, typename Tfun_, typename Tholder_getter_>
+struct range_size<transformed_range<Titer_, Tfun_, Tholder_getter_> >: public range_size<typename Tholder_getter_::template apply<Titer_>::type> {};
+
+
+template<typename Titer_, typename Tfun_, typename Tholder_getter_>
+struct is_sized<transformed_range<Titer_, Tfun_, Tholder_getter_> >: public is_sized<typename Tholder_getter_::template apply<Titer_>::type> {};
+
+template<typename Titer_, typename Tfun_, typename Tholder_getter_>
+struct range_size_retriever<transformed_range<Titer_, Tfun_, Tholder_getter_> >
+{
+ typedef transformed_range<Titer_, Tfun_, Tholder_getter_> argument_type;
+ typedef typename range_size<typename Tholder_getter_::template apply<Titer_>::type>::type result_type;
+
+ result_type operator()(argument_type const& range) const
+ {
+ return range.size();
+ }
+};
+
+namespace detail {
+
+template<typename Tpred_, typename Trange_>
+struct get_filter_iterator_range
+{
+ typedef boost::filter_iterator<Tpred_, typename boost::range_iterator<Trange_>::type> iterator_type;
+ typedef boost::iterator_range<iterator_type> type;
+};
+
+template<typename Tpred_, typename Trange_>
+struct get_filter_iterator_range<Tpred_, const Trange_>
+{
+ typedef boost::filter_iterator<Tpred_, typename boost::range_const_iterator<Trange_>::type> iterator_type;
+ typedef boost::iterator_range<iterator_type> type;
+};
+
+} // namespace detail
+
+template<typename Trange_, typename Tpred_>
+inline typename detail::get_filter_iterator_range<Tpred_, Trange_>::type
+make_filter_iterator_range(Trange_& range, Tpred_ pred)
+{
+ typedef typename detail::get_filter_iterator_range<Tpred_, Trange_> filter_range_gen;
+ typedef typename filter_range_gen::iterator_type iterator;
+ typedef typename filter_range_gen::type result_type;
+
+ return result_type(iterator(pred, boost::begin(range)),
+ iterator(pred, boost::end(range)));
+}
+
+template<typename Trange_, typename Tpred_>
+inline typename detail::get_filter_iterator_range<Tpred_, const Trange_>::type
+make_filter_iterator_range(Trange_ const& range, Tpred_ pred)
+{
+ typedef typename detail::get_filter_iterator_range<Tpred_, const Trange_> filter_range_gen;
+ typedef typename filter_range_gen::iterator_type iterator;
+ typedef typename filter_range_gen::type result_type;
+
+ return result_type(iterator(pred, boost::begin(range)),
+ iterator(pred, boost::end(range)));
+}
+
+#endif /* UTILS_RANGE_HPP */
diff --git a/ecell4/egfrd/utils/range_support.hpp b/ecell4/egfrd/utils/range_support.hpp
new file mode 100644
index 0000000..7f23b8b
--- /dev/null
+++ b/ecell4/egfrd/utils/range_support.hpp
@@ -0,0 +1,111 @@
+#ifndef RANGE_SUPPORT_HPP
+#define RANGE_SUPPORT_HPP
+
+#include <map>
+#include <set>
+#include <boost/range/size.hpp>
+#include <boost/range/difference_type.hpp>
+//#include "utils/range.hpp"
+#include "./range.hpp"
+
+#if defined(HAVE_UNORDERED_MAP)
+#include <unordered_map>
+#endif
+
+#if defined(HAVE_TR1_UNORDERED_MAP)
+#include <tr1/unordered_map>
+#endif
+
+#if defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+#include <boost/unordered_map.hpp>
+#endif
+
+#define COMMA ,
+#define SPECIALIZE_BOOST_SIZE(T) \
+inline typename boost::range_difference<T>::type size(T const& r) \
+{ \
+ return r.size(); \
+} \
+
+#define SPECIALIZE_RANGE_SIZE(T) \
+struct range_size<T> \
+{ \
+ typedef typename T::size_type type; \
+};
+
+#define SPECIALIZE_RANGE_SIZE_RETRIEVER(T) \
+struct range_size_retriever<T> \
+{ \
+ typedef typename range_size<T>::type result_type; \
+ typedef T argument_type; \
+\
+ result_type operator()(argument_type const& range) const \
+ { \
+ return range.size(); \
+ } \
+};
+
+namespace boost {
+
+template<typename T1_, typename T2_, typename T3_, typename T4_>
+SPECIALIZE_BOOST_SIZE(std::map<T1_ COMMA T2_ COMMA T3_ COMMA T4_>)
+
+template<typename T1_, typename T2_, typename T3_>
+SPECIALIZE_BOOST_SIZE(std::set<T1_ COMMA T2_ COMMA T3_>)
+
+#if defined(HAVE_UNORDERED_MAP)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_BOOST_SIZE(std::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+#endif
+
+#if defined(HAVE_TR1_UNORDERED_MAP)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_BOOST_SIZE(std::tr1::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+#endif
+
+#if defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_BOOST_SIZE(boost::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+#endif
+
+} // namespace boost
+
+template<typename T1_, typename T2_, typename T3_, typename T4_>
+SPECIALIZE_RANGE_SIZE(std::map<T1_ COMMA T2_ COMMA T3_ COMMA T4_>)
+
+template<typename T1_, typename T2_, typename T3_, typename T4_>
+SPECIALIZE_RANGE_SIZE_RETRIEVER(std::map<T1_ COMMA T2_ COMMA T3_ COMMA T4_>)
+
+template<typename T1_, typename T2_, typename T3_>
+SPECIALIZE_RANGE_SIZE(std::set<T1_ COMMA T2_ COMMA T3_>)
+
+template<typename T1_, typename T2_, typename T3_>
+SPECIALIZE_RANGE_SIZE_RETRIEVER(std::set<T1_ COMMA T2_ COMMA T3_>)
+
+#if defined(HAVE_UNORDERED_MAP)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_RANGE_SIZE(std::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_RANGE_SIZE_RETRIEVER(std::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+#endif
+
+#if defined(HAVE_TR1_UNORDERED_MAP)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_RANGE_SIZE(std::tr1::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_RANGE_SIZE_RETRIEVER(std::tr1::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+#endif
+
+#if defined(HAVE_BOOST_UNORDERED_MAP_HPP)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_RANGE_SIZE(boost::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+template<typename T1_, typename T2_, typename T3_, typename T4_, typename T5_>
+SPECIALIZE_RANGE_SIZE_RETRIEVER(boost::unordered_map<T1_ COMMA T2_ COMMA T3_ COMMA T4_ COMMA T5_>)
+#endif
+
+#undef SPECIALIZE_BOOST_SIZE
+#undef SPECIALIZE_RANGE_SIZE_RETRIEVER
+#undef SPECIALIZE_RANGE_SIZE
+#undef COMMA
+
+#endif /* RANGE_SUPPORT_HPP */
diff --git a/ecell4/egfrd/utils/reference_or_instance.hpp b/ecell4/egfrd/utils/reference_or_instance.hpp
new file mode 100644
index 0000000..76bfac7
--- /dev/null
+++ b/ecell4/egfrd/utils/reference_or_instance.hpp
@@ -0,0 +1,59 @@
+#ifndef REFERENCE_OR_INSTANCE_HPP
+#define REFERENCE_OR_INSTANCE_HPP
+
+template<typename T_>
+class reference_or_instance
+{
+public:
+ reference_or_instance(T_& r): type_(REF)
+ {
+ ref_ = &r;
+ }
+
+ reference_or_instance(T_ const& i, int)
+ : type_(INSTANCE), ref_(new (instance_) T_(i)) {}
+
+ reference_or_instance(): type_(INSTANCE), ref_(new (instance_) T_()) {}
+
+ reference_or_instance(reference_or_instance const& that): type_(that.type_)
+ {
+ switch (type_)
+ {
+ case REF:
+ ref_ = that.ref_;
+ break;
+ case INSTANCE:
+ ref_ = new (instance_) T_(static_cast<T_ const&>(that));
+ break;
+ }
+ }
+
+ ~reference_or_instance()
+ {
+ if (type_ == INSTANCE)
+ {
+ ref_->~T_();
+ }
+ }
+
+ operator T_&()
+ {
+ return *ref_;
+ }
+
+ operator T_ const&() const
+ {
+ return *ref_;
+ }
+
+private:
+ enum {
+ REF,
+ INSTANCE
+ } type_;
+
+ char instance_[sizeof(T_)];
+ T_* ref_;
+};
+
+#endif /* REFERENCE_OR_INSTANCE_HPP */
diff --git a/ecell4/egfrd/utils/reset.hpp b/ecell4/egfrd/utils/reset.hpp
new file mode 100644
index 0000000..fa92ba1
--- /dev/null
+++ b/ecell4/egfrd/utils/reset.hpp
@@ -0,0 +1,19 @@
+#ifndef UTILS_RESET_HPP
+#define UTILS_RESET_HPP
+
+#include <algorithm>
+
+template<typename T_>
+inline void reset(T_& x)
+{
+ T_ y;
+ std::swap(y, x);
+}
+
+template<typename T_>
+inline void reset(T_*& x)
+{
+ x = 0;
+}
+
+#endif /* UTILS_RESET_HPP */
diff --git a/ecell4/egfrd/utils/stringizer.hpp b/ecell4/egfrd/utils/stringizer.hpp
new file mode 100644
index 0000000..45a0872
--- /dev/null
+++ b/ecell4/egfrd/utils/stringizer.hpp
@@ -0,0 +1,31 @@
+#ifndef UTILS_STRINGIZER_HPP
+#define UTILS_STRINGIZER_HPP
+
+#include <string>
+#include <functional>
+#include <algorithm>
+#include <boost/algorithm/string/join.hpp>
+#include <boost/lexical_cast.hpp>
+#include <boost/range/value_type.hpp>
+//#include "utils/range.hpp"
+#include "./range.hpp"
+
+template<typename T_>
+struct stringizer: public std::unary_function<T_, std::string>
+{
+ std::string operator()(T_ const& value) const
+ {
+ return boost::lexical_cast<std::string>(value);
+ }
+};
+
+template<typename T>
+inline std::string stringize_and_join(T const& range, std::string const& separator)
+{
+ return boost::algorithm::join(
+ make_transform_iterator_range(range,
+ stringizer<typename boost::range_value<T>::type>()),
+ separator);
+}
+
+#endif /* UTILS_STRINGIZER_HPP */
diff --git a/ecell4/egfrd/utils/swap.hpp b/ecell4/egfrd/utils/swap.hpp
new file mode 100644
index 0000000..d21e557
--- /dev/null
+++ b/ecell4/egfrd/utils/swap.hpp
@@ -0,0 +1,18 @@
+#ifndef UTILS_SWAP_HPP
+#define UTILS_SWAP_HPP
+
+#include <cstring>
+
+template<typename T>
+void blit_swap(T& x, T& y)
+{
+ if (&x == &y)
+ return;
+ struct blob { unsigned char data[sizeof(T)]; };
+ blob b;
+ b = *reinterpret_cast<blob*>(&x);
+ *reinterpret_cast<blob*>(&x) = *reinterpret_cast<blob*>(&y);
+ *reinterpret_cast<blob*>(&y) = b;
+}
+
+#endif /* UTILS_SWAP_HPP */
diff --git a/ecell4/egfrd/utils/unassignable_adapter.hpp b/ecell4/egfrd/utils/unassignable_adapter.hpp
new file mode 100644
index 0000000..9d78482
--- /dev/null
+++ b/ecell4/egfrd/utils/unassignable_adapter.hpp
@@ -0,0 +1,344 @@
+#ifndef UNASSIGNABLE_ADAPTER_HPP
+#define UNASSIGNABLE_ADAPTER_HPP
+
+#include <algorithm>
+#include <boost/utility/enable_if.hpp>
+#include <boost/mpl/if.hpp>
+#include <boost/mpl/bool.hpp>
+#include <boost/range/size.hpp>
+#include <boost/range/begin.hpp>
+#include <boost/range/end.hpp>
+#include <boost/range/rbegin.hpp>
+#include <boost/range/rend.hpp>
+#include <boost/range/value_type.hpp>
+#include <boost/range/size_type.hpp>
+#include <boost/range/difference_type.hpp>
+#include <boost/range/iterator.hpp>
+#include <boost/range/const_iterator.hpp>
+#include <boost/range/reverse_iterator.hpp>
+#include <boost/range/const_reverse_iterator.hpp>
+#include <boost/iterator/transform_iterator.hpp>
+//#include "utils/fun_wrappers.hpp"
+#include "./fun_wrappers.hpp"
+
+template<typename T_, template<typename> class TT_, bool Bas_reference_ = false>
+struct unassignable_adapter
+{
+public:
+ struct placeholder { char _[sizeof(T_)]; };
+
+ typedef typename TT_<placeholder>::type container_type;
+ typedef typename boost::mpl::if_<boost::mpl::bool_<Bas_reference_>,
+ container_type&, container_type>::type container_holder_type;
+ typedef T_ value_type;
+
+ typedef value_type* pointer;
+ typedef value_type const* const_pointer;
+ typedef value_type& reference;
+ typedef value_type const& const_reference;
+
+public:
+ typedef reinterpret_caster<reference, typename container_type::value_type&> caster;
+ typedef reinterpret_caster<typename container_type::value_type&, reference> reverse_caster;
+ typedef reinterpret_caster<const_reference, typename container_type::value_type const&> const_caster;
+ typedef reinterpret_caster<typename container_type::value_type const&, const_reference> const_reverse_caster;
+
+ typedef typename boost::range_size<container_type>::type size_type;
+ typedef typename boost::range_difference<container_type>::type difference_type;
+ typedef typename boost::range_iterator<container_type>::type placeholder_iterator;
+ typedef typename boost::range_const_iterator<container_type>::type const_placeholder_iterator;
+ typedef typename boost::range_reverse_iterator<container_type>::type placeholder_reverse_iterator;
+ typedef typename boost::range_const_reverse_iterator<container_type>::type const_placeholder_reverse_iterator;
+
+ typedef typename boost::transform_iterator<caster, placeholder_iterator> iterator;
+
+ struct const_iterator: boost::transform_iterator<const_caster, const_placeholder_iterator>
+ {
+ typedef boost::transform_iterator<const_caster, const_placeholder_iterator> base_type;
+
+ const_iterator(const_iterator const& that): base_type(that) {}
+
+ const_iterator(base_type const& that): base_type(that) {}
+
+ const_iterator(iterator const& that): base_type(that.base(), const_caster()) {}
+
+ const_iterator(const_placeholder_iterator const& iter, const_caster const& functor): base_type(iter, functor) {}
+
+ bool operator==(iterator const& rhs) const
+ {
+ return base_type::base() == rhs.base();
+ }
+
+ bool operator!=(iterator const& rhs) const
+ {
+ return base_type::base() != rhs.base();
+ }
+
+ bool operator<(iterator const& rhs) const
+ {
+ return base_type::base() < rhs.base();
+ }
+
+ bool operator>=(iterator const& rhs) const
+ {
+ return base_type::base() >= rhs.base();
+ }
+
+ bool operator>(iterator const& rhs) const
+ {
+ return base_type::base() > rhs.base();
+ }
+
+ bool operator<=(iterator const& rhs) const
+ {
+ return base_type::base() <= rhs.base();
+ }
+ };
+
+ typedef typename boost::transform_iterator<caster, placeholder_reverse_iterator> reverse_iterator;
+
+ struct const_reverse_iterator: boost::transform_iterator<const_caster, const_placeholder_reverse_iterator>
+ {
+ typedef boost::transform_iterator<const_caster, const_placeholder_reverse_iterator> base_type;
+
+ const_reverse_iterator(const_reverse_iterator const& that): base_type(that) {}
+
+ const_reverse_iterator(base_type const& that): base_type(that) {}
+
+ const_reverse_iterator(reverse_iterator const& that): base_type(that.base(), const_caster()) {}
+
+ const_reverse_iterator(const_placeholder_reverse_iterator const& iter, const_caster const& functor): base_type(iter, functor) {}
+
+ bool operator==(iterator const& rhs) const
+ {
+ return base_type::base() == rhs.base();
+ }
+
+ bool operator!=(iterator const& rhs) const
+ {
+ return base_type::base() != rhs.base();
+ }
+
+ bool operator<(iterator const& rhs) const
+ {
+ return base_type::base() < rhs.base();
+ }
+
+ bool operator>=(iterator const& rhs) const
+ {
+ return base_type::base() >= rhs.base();
+ }
+
+ bool operator>(iterator const& rhs) const
+ {
+ return base_type::base() > rhs.base();
+ }
+
+ bool operator<=(iterator const& rhs) const
+ {
+ return base_type::base() <= rhs.base();
+ }
+ };
+
+
+ size_type size() const
+ {
+ return boost::size(cntnr_);
+ }
+
+ iterator begin()
+ {
+ return iterator(boost::begin(cntnr_), caster());
+ }
+
+ placeholder_iterator pbegin()
+ {
+ return boost::begin(cntnr_);
+ }
+
+ const_iterator begin() const
+ {
+ return const_iterator(boost::begin(cntnr_), const_caster());
+ }
+
+ const_placeholder_iterator pbegin() const
+ {
+ return boost::begin(cntnr_);
+ }
+
+ iterator end()
+ {
+ return iterator(boost::end(cntnr_), caster());
+ }
+
+ placeholder_iterator pend()
+ {
+ return boost::end(cntnr_);
+ }
+
+ const_iterator end() const
+ {
+ return const_iterator(boost::end(cntnr_), const_caster());
+ }
+
+ const_placeholder_iterator pend() const
+ {
+ return boost::end(cntnr_);
+ }
+
+ reverse_iterator rbegin()
+ {
+ return reverse_iterator(boost::rbegin(cntnr_), caster());
+ }
+
+ placeholder_reverse_iterator prbegin()
+ {
+ return boost::rbegin(cntnr_);
+ }
+
+ const_reverse_iterator rbegin() const
+ {
+ return const_reverse_iterator(boost::rbegin(cntnr_), caster());
+ }
+
+ const_placeholder_reverse_iterator prbegin() const
+ {
+ return boost::rbegin(cntnr_);
+ }
+
+ reverse_iterator rend()
+ {
+ return reverse_iterator(boost::rend(cntnr_), caster());
+ }
+
+ placeholder_reverse_iterator prend()
+ {
+ return boost::rend(cntnr_);
+ }
+
+ const_reverse_iterator rend() const
+ {
+ return const_reverse_iterator(boost::rend(cntnr_), const_caster());
+ }
+
+ const_placeholder_reverse_iterator prend() const
+ {
+ return boost::rend(cntnr_);
+ }
+
+ void clear()
+ {
+ cntnr_.clear();
+ }
+
+ void resize(size_type n, T_ const& v)
+ {
+ cntnr_.resize(n, reinterpret_cast<typename container_type::value_type const&>(v));
+ }
+
+ void reserve(size_type n)
+ {
+ cntnr_.reserve(n);
+ }
+
+ size_type capacity()
+ {
+ return cntnr_.capacity();
+ }
+
+ value_type const& at(size_type const& pos) const
+ {
+ return reinterpret_cast<value_type const&>(cntnr_.at(pos));
+ }
+
+ value_type& at(size_type const& pos)
+ {
+ return reinterpret_cast<value_type&>(cntnr_.at(pos));
+ }
+
+ value_type const& operator[](size_type const& pos) const
+ {
+ return reinterpret_cast<value_type const&>(cntnr_[pos]);
+ }
+
+ void set(size_type const& pos, value_type const& v)
+ {
+ cntnr_[pos] = reinterpret_cast<typename container_type::value_type const&>(v);
+ }
+
+ void insert(iterator const& pos, value_type const& v)
+ {
+ cntnr_.insert(pos.base(), reinterpret_cast<typename container_type::value_type const&>(v));
+ }
+
+ void insert(iterator const& pos, size_type n, value_type const v)
+ {
+ cntnr_.insert(pos.base(), n, reinterpret_cast<typename container_type::value_type const&>(v));
+ }
+
+ template<typename Titer_>
+ void insert(iterator const& pos, Titer_ const& b, Titer_ const& e)
+ {
+ typedef boost::transform_iterator<reverse_caster, Titer_> transform_iterator;
+ cntnr_.insert(pos.base(), transform_iterator(b, const_reverse_caster()), transform_iterator(e, const_reverse_caster()));
+ }
+
+ void push_front(value_type const& v)
+ {
+ cntnr_.push_front(reinterpret_cast<typename container_type::value_type const&>(v));
+ }
+
+ void push_back(value_type const& v)
+ {
+ cntnr_.push_back(reinterpret_cast<typename container_type::value_type const&>(v));
+ }
+
+ void pop_front()
+ {
+ cntnr_.pop_front();
+ }
+
+ void pop_back()
+ {
+ cntnr_.pop_back();
+ }
+
+ reference front()
+ {
+ return reinterpret_cast<reference>(cntnr_.front());
+ }
+
+ const_reference front() const
+ {
+ return reinterpret_cast<const_reference>(cntnr_.front());
+ }
+
+ reference back()
+ {
+ return reinterpret_cast<reference>(cntnr_.back());
+ }
+
+ const_reference back() const
+ {
+ return reinterpret_cast<const_reference>(cntnr_.back());
+ }
+
+ iterator erase(iterator const& pos)
+ {
+ return iterator(cntnr_.erase(pos.base()), caster());
+ }
+
+ iterator erase(iterator const& b, iterator const& e)
+ {
+ return iterator(cntnr_.erase(b.base(), e.base()), caster());
+ }
+
+ unassignable_adapter() {}
+
+ unassignable_adapter(container_holder_type cntnr): cntnr_(cntnr) {}
+
+private:
+ container_holder_type cntnr_;
+};
+
+#endif /* UNASSIGNABLE_ADAPTER_HPP */
diff --git a/ecell4/gillespie/CMakeLists.txt b/ecell4/gillespie/CMakeLists.txt
new file mode 100644
index 0000000..c4e208e
--- /dev/null
+++ b/ecell4/gillespie/CMakeLists.txt
@@ -0,0 +1,20 @@
+if (NO_SHARED)
+ return()
+endif()
+
+set(CPP_FILES
+ GillespieSimulator.cpp GillespieWorld.cpp)
+
+set(HPP_FILES
+ GillespieSimulator.hpp GillespieWorld.hpp GillespieFactory.hpp)
+
+add_library(ecell4-gillespie SHARED ${CPP_FILES} ${HPP_FILES})
+target_link_libraries(ecell4-gillespie ecell4-core)
+
+set(ECELL4_SHARED_DIRS ${CMAKE_CURRENT_BINARY_DIR}:${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+
+add_subdirectory(tests)
+add_subdirectory(samples)
+
+install(TARGETS ecell4-gillespie DESTINATION lib)
+install(FILES ${HPP_FILES} DESTINATION "include/ecell4/gillespie")
diff --git a/ecell4/gillespie/GillespieFactory.hpp b/ecell4/gillespie/GillespieFactory.hpp
new file mode 100644
index 0000000..5a17864
--- /dev/null
+++ b/ecell4/gillespie/GillespieFactory.hpp
@@ -0,0 +1,94 @@
+#ifndef __ECELL4_GILLESPIE_GILLESPIE_FACTORY_HPP
+#define __ECELL4_GILLESPIE_GILLESPIE_FACTORY_HPP
+
+#include <ecell4/core/SimulatorFactory.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+#include <ecell4/core/extras.hpp>
+#include "GillespieWorld.hpp"
+#include "GillespieSimulator.hpp"
+
+
+namespace ecell4
+{
+
+namespace gillespie
+{
+
+class GillespieFactory:
+ public SimulatorFactory<GillespieWorld, GillespieSimulator>
+{
+public:
+
+ typedef SimulatorFactory<GillespieWorld, GillespieSimulator> base_type;
+
+public:
+
+ GillespieFactory()
+ : base_type(), rng_()
+ {
+ ; // do nothing
+ }
+
+ virtual ~GillespieFactory()
+ {
+ ; // do nothing
+ }
+
+ GillespieFactory& rng(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ rng_ = rng;
+ return (*this);
+ }
+
+ inline GillespieFactory* rng_ptr(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return &(this->rng(rng)); //XXX: == this
+ }
+
+ virtual GillespieWorld* create_world(const std::string filename) const
+ {
+ return new GillespieWorld(filename);
+ }
+
+ virtual GillespieWorld* create_world(
+ const Real3& edge_lengths = Real3(1, 1, 1)) const
+ {
+ if (rng_)
+ {
+ return new GillespieWorld(edge_lengths, rng_);
+ }
+ else
+ {
+ return new GillespieWorld(edge_lengths);
+ }
+ }
+
+ virtual GillespieWorld* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ return extras::generate_world_from_model(*this, m);
+ }
+
+ virtual GillespieSimulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ return new GillespieSimulator(model, world);
+ }
+
+ virtual GillespieSimulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const
+ {
+ return new GillespieSimulator(world);
+ }
+
+protected:
+
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+};
+
+} // gillespie
+
+} // ecell4
+
+#endif /* __ECELL4_GILLESPIE_GILLESPIE_FACTORY_HPP */
diff --git a/ecell4/gillespie/GillespieSimulator.cpp b/ecell4/gillespie/GillespieSimulator.cpp
new file mode 100644
index 0000000..3d59822
--- /dev/null
+++ b/ecell4/gillespie/GillespieSimulator.cpp
@@ -0,0 +1,213 @@
+#include "GillespieSimulator.hpp"
+#include <numeric>
+#include <vector>
+#include <gsl/gsl_sf_log.h>
+
+#include <cstring>
+#include <sstream>
+#include <cstdio>
+#include <cstring>
+
+#include <boost/scoped_array.hpp>
+
+namespace ecell4
+{
+
+namespace gillespie
+{
+
+void GillespieSimulator::increment_molecules(const Species& sp)
+{
+ world_->add_molecules(sp, 1);
+
+ for (boost::ptr_vector<ReactionRuleEvent>::iterator i(events_.begin());
+ i != events_.end(); ++i)
+ {
+ (*i).inc(sp);
+ }
+}
+
+
+void GillespieSimulator::decrement_molecules(const Species& sp)
+{
+ world_->remove_molecules(sp, 1);
+
+ for (boost::ptr_vector<ReactionRuleEvent>::iterator i(events_.begin());
+ i != events_.end(); ++i)
+ {
+ (*i).dec(sp);
+ }
+}
+
+bool GillespieSimulator::__draw_next_reaction(void)
+{
+ std::vector<double> a(events_.size());
+ // const Real V(world_->volume());
+ for (unsigned int idx(0); idx < events_.size(); ++idx)
+ {
+ // events_[idx].initialize(world_.get());
+ a[idx] = events_[idx].propensity();
+ }
+
+ const double atot(std::accumulate(a.begin(), a.end(), double(0.0)));
+ if (atot == 0.0)
+ {
+ // Any reactions cannot occur.
+ this->dt_ = inf;
+ return true;
+ }
+
+ const double rnd1(rng()->uniform(0, 1));
+ const double dt(gsl_sf_log(1.0 / rnd1) / double(atot));
+ const double rnd2(rng()->uniform(0, atot));
+
+ int u(-1);
+ double acc(0.0);
+ const int len_a(a.size());
+ do
+ {
+ u++;
+ acc += a[u];
+ } while (acc < rnd2 && u < len_a - 1);
+
+ if (len_a == u)
+ {
+ // Any reactions cannot occur.
+ this->dt_ = inf;
+ return true;
+ }
+
+ next_reaction_rule_ = events_[u].reaction_rule();
+ next_reaction_ = events_[u].draw();
+ if (next_reaction_.k() <= 0.0)
+ {
+ this->dt_ += dt; // skip a reaction
+ return false;
+ }
+
+ this->dt_ += dt;
+ return true;
+}
+
+void GillespieSimulator::draw_next_reaction(void)
+{
+ if (events_.size() == 0)
+ {
+ this->dt_ = inf;
+ return;
+ }
+
+ this->dt_ = 0.0;
+
+ while (!__draw_next_reaction())
+ {
+ ; // pass
+ }
+}
+
+void GillespieSimulator::step(void)
+{
+ last_reactions_.clear();
+
+ if (this->dt_ == inf)
+ {
+ // Any reactions cannot occur.
+ return;
+ }
+
+ const Real t0(t()), dt0(dt());
+
+ if (dt0 == 0.0 || next_reaction_.k() <= 0.0)
+ {
+ // Any reactions cannot occur.
+ return;
+ }
+
+ // Reaction[u] occurs.
+ for (ReactionRule::reactant_container_type::const_iterator
+ it(next_reaction_.reactants().begin());
+ it != next_reaction_.reactants().end(); ++it)
+ {
+ decrement_molecules(*it);
+ }
+
+ for (ReactionRule::product_container_type::const_iterator
+ it(next_reaction_.products().begin());
+ it != next_reaction_.products().end(); ++it)
+ {
+ increment_molecules(*it);
+ }
+
+ this->set_t(t0 + dt0);
+ num_steps_++;
+
+ last_reactions_.push_back(std::make_pair(next_reaction_rule_, reaction_info_type(t(), next_reaction_.reactants(), next_reaction_.products())));
+
+ this->draw_next_reaction();
+}
+
+bool GillespieSimulator::step(const Real &upto)
+{
+ if (upto <= t())
+ {
+ return false;
+ }
+
+ if (upto >= next_time())
+ {
+ step();
+ return true;
+ }
+ else
+ {
+ // no reaction occurs
+ // set_dt(next_time() - upto);
+ set_t(upto);
+ last_reactions_.clear();
+ draw_next_reaction();
+ return false;
+ }
+}
+
+void GillespieSimulator::initialize(void)
+{
+ const Model::reaction_rule_container_type&
+ reaction_rules(model_->reaction_rules());
+
+ events_.clear();
+ for (Model::reaction_rule_container_type::const_iterator
+ i(reaction_rules.begin()); i != reaction_rules.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+
+ if (rr.reactants().size() == 0)
+ {
+ events_.push_back(new ZerothOrderReactionRuleEvent(this, rr));
+ }
+ else if (rr.reactants().size() == 1)
+ {
+ events_.push_back(new FirstOrderReactionRuleEvent(this, rr));
+ }
+ else if (rr.reactants().size() == 2)
+ {
+ events_.push_back(new SecondOrderReactionRuleEvent(this, rr));
+ }
+ else
+ {
+ throw NotSupported("not supported yet.");
+ }
+
+ events_.back().initialize();
+ }
+
+ this->draw_next_reaction();
+}
+
+Real GillespieSimulator::dt(void) const
+{
+ return this->dt_;
+}
+
+} // gillespie
+
+} // ecell4
diff --git a/ecell4/gillespie/GillespieSimulator.hpp b/ecell4/gillespie/GillespieSimulator.hpp
new file mode 100644
index 0000000..21fd1cd
--- /dev/null
+++ b/ecell4/gillespie/GillespieSimulator.hpp
@@ -0,0 +1,487 @@
+#ifndef __ECELL4_GILLESPIE_GILLESPIE_SIMULATOR_HPP
+#define __ECELL4_GILLESPIE_GILLESPIE_SIMULATOR_HPP
+
+#include <stdexcept>
+#include <boost/shared_ptr.hpp>
+#include <boost/ptr_container/ptr_vector.hpp>
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/SimulatorBase.hpp>
+
+#include "GillespieWorld.hpp"
+
+
+namespace ecell4
+{
+
+namespace gillespie
+{
+
+class ReactionInfo
+{
+public:
+
+ typedef std::vector<Species> container_type;
+
+public:
+
+ ReactionInfo(
+ const Real t,
+ const container_type& reactants,
+ const container_type& products)
+ : t_(t), reactants_(reactants), products_(products)
+ {}
+
+ ReactionInfo(
+ const ReactionInfo& another)
+ : t_(another.t()), reactants_(another.reactants()), products_(another.products())
+ {}
+
+ Real t() const
+ {
+ return t_;
+ }
+
+ const container_type& reactants() const
+ {
+ return reactants_;
+ }
+
+ void add_reactant(const Species& sp)
+ {
+ reactants_.push_back(sp);
+ }
+
+ const container_type& products() const
+ {
+ return products_;
+ }
+
+ void add_product(const Species& sp)
+ {
+ products_.push_back(sp);
+ }
+
+protected:
+
+ Real t_;
+ container_type reactants_, products_;
+};
+
+class GillespieSimulator
+ : public SimulatorBase<Model, GillespieWorld>
+{
+public:
+
+ typedef SimulatorBase<Model, GillespieWorld> base_type;
+ typedef ReactionInfo reaction_info_type;
+
+protected:
+
+ class ReactionRuleEvent
+ {
+ public:
+
+ ReactionRuleEvent()
+ : sim_(), rr_()
+ {
+ ;
+ }
+
+ ReactionRuleEvent(GillespieSimulator* sim, const ReactionRule& rr)
+ : sim_(sim), rr_(rr)
+ {
+ ;
+ }
+
+ virtual ~ReactionRuleEvent()
+ {
+ ;
+ }
+
+ const ReactionRule& reaction_rule() const
+ {
+ return rr_;
+ }
+
+ inline const Integer get_coef(const Species& pttrn, const Species& sp) const
+ {
+ return sim_->model()->apply(pttrn, sp);
+ }
+
+ inline const std::vector<ReactionRule> generate(
+ const ReactionRule::reactant_container_type& reactants) const
+ {
+ return sim_->model()->apply(rr_, reactants);
+ }
+
+ virtual void initialize() = 0;
+ virtual void inc(const Species& sp, const Integer val = +1) = 0;
+ virtual const Real propensity() const = 0;
+
+ inline void dec(const Species& sp)
+ {
+ inc(sp, -1);
+ }
+
+ ReactionRule draw()
+ {
+ const std::pair<ReactionRule::reactant_container_type, Integer>
+ retval(__draw());
+ if (retval.second == 0)
+ {
+ return ReactionRule();
+ }
+
+ const std::vector<ReactionRule> reactions(generate(retval.first));
+
+ assert(retval.second > 0);
+ assert(retval.second >= reactions.size());
+
+ if (reactions.size() == 0)
+ {
+ return ReactionRule();
+ }
+ else if (retval.second == 1)
+ {
+ // assert(possibles.size() == 1);
+ return reactions[0];
+ }
+ else
+ {
+ const ReactionRule::reactant_container_type::size_type rnd2(
+ static_cast<ReactionRule::reactant_container_type::size_type>(
+ rng()->uniform_int(0, retval.second - 1)));
+ if (rnd2 >= reactions.size())
+ {
+ return ReactionRule();
+ }
+ return reactions[rnd2];
+ }
+ }
+
+ protected:
+
+ inline const boost::shared_ptr<RandomNumberGenerator>& rng() const
+ {
+ return sim_->world()->rng();
+ }
+
+ inline const GillespieWorld& world() const
+ {
+ return (*sim_->world());
+ }
+
+ virtual std::pair<ReactionRule::reactant_container_type, Integer>
+ __draw() = 0;
+
+ protected:
+
+ GillespieSimulator* sim_;
+ ReactionRule rr_;
+ };
+
+ class ZerothOrderReactionRuleEvent
+ : public ReactionRuleEvent
+ {
+ public:
+
+ typedef ReactionRuleEvent base_type;
+
+ ZerothOrderReactionRuleEvent()
+ : base_type()
+ {
+ ;
+ }
+
+ ZerothOrderReactionRuleEvent(GillespieSimulator* sim, const ReactionRule& rr)
+ : base_type(sim, rr)
+ {
+ ;
+ }
+
+ void inc(const Species& sp, const Integer val = +1)
+ {
+ ; // do nothing
+ }
+
+ void initialize()
+ {
+ ; // do nothing
+ }
+
+ std::pair<ReactionRule::reactant_container_type, Integer> __draw()
+ {
+ return std::make_pair(ReactionRule::reactant_container_type(), 1);
+ }
+
+ const Real propensity() const
+ {
+ return rr_.k() * sim_->world()->volume();
+ }
+ };
+
+
+ class FirstOrderReactionRuleEvent
+ : public ReactionRuleEvent
+ {
+ public:
+
+ typedef ReactionRuleEvent base_type;
+
+ FirstOrderReactionRuleEvent()
+ : base_type(), num_tot1_(0)
+ {
+ ;
+ }
+
+ FirstOrderReactionRuleEvent(GillespieSimulator* sim, const ReactionRule& rr)
+ : base_type(sim, rr), num_tot1_(0)
+ {
+ ;
+ }
+
+ void inc(const Species& sp, const Integer val = +1)
+ {
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+ const Integer coef(get_coef(reactants[0], sp));
+ if (coef > 0)
+ {
+ num_tot1_ += coef * val;
+ }
+ }
+
+ void initialize()
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ num_tot1_ = 0;
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[0], *i));
+ if (coef > 0)
+ {
+ num_tot1_ += coef * world().num_molecules_exact(*i);
+ }
+ }
+ }
+
+ std::pair<ReactionRule::reactant_container_type, Integer> __draw()
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ const Real rnd1(rng()->uniform(0.0, num_tot1_));
+
+ Integer num_tot(0);
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[0], *i));
+ if (coef > 0)
+ {
+ num_tot += coef * world().num_molecules_exact(*i);
+ if (num_tot >= rnd1)
+ {
+ return std::make_pair(
+ ReactionRule::reactant_container_type(1, *i), coef);
+ }
+ }
+ }
+
+ return std::make_pair(ReactionRule::reactant_container_type(), 0);
+ }
+
+ const Real propensity() const
+ {
+ return num_tot1_ * rr_.k();
+ }
+
+ protected:
+
+ Integer num_tot1_;
+ };
+
+ class SecondOrderReactionRuleEvent:
+ public ReactionRuleEvent
+ {
+ public:
+
+ typedef ReactionRuleEvent base_type;
+
+ SecondOrderReactionRuleEvent()
+ : base_type(), num_tot1_(0), num_tot2_(0), num_tot12_(0)
+ {
+ ;
+ }
+
+ SecondOrderReactionRuleEvent(GillespieSimulator* sim, const ReactionRule& rr)
+ : base_type(sim, rr), num_tot1_(0), num_tot2_(0), num_tot12_(0)
+ {
+ ;
+ }
+
+ void inc(const Species& sp, const Integer val = +1)
+ {
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+ const Integer coef1(get_coef(reactants[0], sp));
+ const Integer coef2(get_coef(reactants[1], sp));
+ if (coef1 > 0 || coef2 > 0)
+ {
+ const Integer tmp(coef1 * val);
+ num_tot1_ += tmp;
+ num_tot2_ += coef2 * val;
+ num_tot12_ += coef2 * tmp;
+ }
+ }
+
+ void initialize()
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ num_tot1_ = 0;
+ num_tot2_ = 0;
+ num_tot12_ = 0;
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef1(get_coef(reactants[0], *i));
+ const Integer coef2(get_coef(reactants[1], *i));
+ if (coef1 > 0 || coef2 > 0)
+ {
+ const Integer num(world().num_molecules_exact(*i));
+ const Integer tmp(coef1 * num);
+ num_tot1_ += tmp;
+ num_tot2_ += coef2 * num;
+ num_tot12_ += coef2 * tmp;
+ }
+ }
+ }
+
+ std::pair<ReactionRule::reactant_container_type, Integer> __draw()
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ const Real rnd1(rng()->uniform(0.0, num_tot1_));
+
+ Integer num_tot(0), coef1(0);
+ std::vector<Species>::const_iterator itr1(species.begin());
+ for (; itr1 != species.end(); ++itr1)
+ {
+ const Integer coef(get_coef(reactants[0], *itr1));
+ if (coef > 0)
+ {
+ num_tot += coef * world().num_molecules_exact(*itr1);
+ if (num_tot >= rnd1)
+ {
+ coef1 = coef;
+ break;
+ }
+ }
+ }
+
+ const Real rnd2(
+ rng()->uniform(0.0, num_tot2_ - get_coef(reactants[0], *itr1)));
+
+ num_tot = 0;
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[1], *i));
+ if (coef > 0)
+ {
+ const Integer num(world().num_molecules_exact(*i));
+ num_tot += coef * (i == itr1 ? num - 1 : num);
+ if (num_tot >= rnd2)
+ {
+ ReactionRule::reactant_container_type exact_reactants(2);
+ exact_reactants[0] = *itr1;
+ exact_reactants[1] = *i;
+ return std::make_pair(exact_reactants, coef1 * coef);
+ }
+ }
+ }
+
+ return std::make_pair(ReactionRule::reactant_container_type(), 0);
+ }
+
+ const Real propensity() const
+ {
+ return (num_tot1_ * num_tot2_ - num_tot12_) * rr_.k() / world().volume();
+ }
+
+ protected:
+
+ Integer num_tot1_, num_tot2_, num_tot12_;
+ };
+
+public:
+
+ GillespieSimulator(
+ boost::shared_ptr<Model> model,
+ boost::shared_ptr<GillespieWorld> world)
+ : base_type(model, world)
+ {
+ initialize();
+ }
+
+ GillespieSimulator(boost::shared_ptr<GillespieWorld> world)
+ : base_type(world)
+ {
+ initialize();
+ }
+
+ // SimulatorTraits
+ Real dt(void) const;
+
+ void step(void) ;
+ bool step(const Real & upto);
+
+ // Optional members
+
+ virtual bool check_reaction() const
+ {
+ return last_reactions_.size() > 0;
+ }
+
+ std::vector<std::pair<ReactionRule, reaction_info_type> > last_reactions() const
+ {
+ return last_reactions_;
+ }
+
+ /**
+ * recalculate reaction propensities and draw the next time.
+ */
+ void initialize();
+
+ inline boost::shared_ptr<RandomNumberGenerator> rng()
+ {
+ return (*world_).rng();
+ }
+
+protected:
+
+ bool __draw_next_reaction(void);
+ void draw_next_reaction(void);
+ void increment_molecules(const Species& sp);
+ void decrement_molecules(const Species& sp);
+
+protected:
+
+ Real dt_;
+ ReactionRule next_reaction_rule_, next_reaction_;
+ std::vector<std::pair<ReactionRule, reaction_info_type> > last_reactions_;
+
+ boost::ptr_vector<ReactionRuleEvent> events_;
+};
+
+}
+
+} // ecell4
+
+#endif /* __ECELL4_GILLESPIE_GILLESPIE_SIMULATOR_HPP */
diff --git a/ecell4/gillespie/GillespieWorld.cpp b/ecell4/gillespie/GillespieWorld.cpp
new file mode 100644
index 0000000..3aeafeb
--- /dev/null
+++ b/ecell4/gillespie/GillespieWorld.cpp
@@ -0,0 +1,154 @@
+#include <vector>
+#include <string>
+#include <sstream>
+#include <iostream>
+
+#include <ecell4/core/SerialIDGenerator.hpp>
+#include "GillespieWorld.hpp"
+
+
+// using namespace std;
+
+namespace ecell4
+{
+
+namespace gillespie
+{
+
+void GillespieWorld::set_t(const Real& t)
+{
+ this->cs_->set_t(t);
+}
+
+const Real GillespieWorld::t() const
+{
+ return this->cs_->t();
+}
+
+std::vector<Species> GillespieWorld::list_species() const
+{
+ return this->cs_->list_species();
+}
+
+Integer GillespieWorld::num_molecules(const Species& sp) const
+{
+ return this->cs_->num_molecules(sp);
+}
+
+Integer GillespieWorld::num_molecules_exact(const Species& sp) const
+{
+ return this->cs_->num_molecules_exact(sp);
+}
+
+Real GillespieWorld::get_value(const Species& sp) const
+{
+ return this->cs_->get_value(sp);
+}
+
+Real GillespieWorld::get_value_exact(const Species& sp) const
+{
+ return this->cs_->get_value_exact(sp);
+}
+
+void GillespieWorld::set_value(const Species& sp, const Real value)
+{
+ this->cs_->set_value(sp, value);
+}
+
+void GillespieWorld::add_molecules(const Species& sp, const Integer& num)
+{
+ this->cs_->add_molecules(sp, num);
+}
+
+void GillespieWorld::remove_molecules(const Species& sp, const Integer& num)
+{
+ this->cs_->remove_molecules(sp, num);
+}
+
+bool GillespieWorld::has_species(const Species& sp) const
+{
+ return this->cs_->has_species(sp);
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ GillespieWorld::list_particles() const
+{
+ SerialIDGenerator<ParticleID> pidgen;
+ const std::vector<Species> species_list(list_species());
+ const Real3 lengths(edge_lengths());
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ for (std::vector<Species>::const_iterator i(species_list.begin());
+ i != species_list.end(); ++i)
+ {
+ const Integer num(num_molecules_exact(*i));
+
+ for (Integer k(0); k < num; ++k)
+ {
+ const Real3 pos(
+ rng_->uniform(0, lengths[0]),
+ rng_->uniform(0, lengths[1]),
+ rng_->uniform(0, lengths[2]));
+ retval.push_back(
+ std::make_pair(pidgen(), Particle(*i, pos, 0.0, 0.0)));
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ GillespieWorld::list_particles_exact(const Species& sp) const
+{
+ SerialIDGenerator<ParticleID> pidgen;
+ const Real3 lengths(edge_lengths());
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ const Integer num(num_molecules_exact(sp));
+
+ for (Integer k(0); k < num; ++k)
+ {
+ const Real3 pos(
+ rng_->uniform(0, lengths[0]),
+ rng_->uniform(0, lengths[1]),
+ rng_->uniform(0, lengths[2]));
+ retval.push_back(
+ std::make_pair(pidgen(), Particle(sp, pos, 0.0, 0.0)));
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ GillespieWorld::list_particles(const Species& sp) const
+{
+ SerialIDGenerator<ParticleID> pidgen;
+ const std::vector<Species> species_list(list_species());
+ const Real3 lengths(edge_lengths());
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ for (std::vector<Species>::const_iterator i(species_list.begin());
+ i != species_list.end(); ++i)
+ {
+ const Integer coef(sp.count(*i));
+ if (coef == 0)
+ {
+ continue;
+ }
+
+ const Integer num(coef * num_molecules_exact(*i));
+
+ for (Integer k(0); k < num; ++k)
+ {
+ const Real3 pos(
+ rng_->uniform(0, lengths[0]),
+ rng_->uniform(0, lengths[1]),
+ rng_->uniform(0, lengths[2]));
+ retval.push_back(
+ std::make_pair(pidgen(), Particle(*i, pos, 0.0, 0.0)));
+ }
+ }
+ return retval;
+}
+
+} // gillespie
+
+} // ecell4
diff --git a/ecell4/gillespie/GillespieWorld.hpp b/ecell4/gillespie/GillespieWorld.hpp
new file mode 100644
index 0000000..09ee0b3
--- /dev/null
+++ b/ecell4/gillespie/GillespieWorld.hpp
@@ -0,0 +1,206 @@
+#ifndef __ECELL4_GILLESPIE_GILLESPIE_WORLD_HPP
+#define __ECELL4_GILLESPIE_GILLESPIE_WORLD_HPP
+
+#include <stdexcept>
+#include <sstream>
+#include <map>
+#include <boost/scoped_ptr.hpp>
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+#include <string>
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/CompartmentSpace.hpp>
+#ifdef WITH_HDF5
+#include <ecell4/core/CompartmentSpaceHDF5Writer.hpp>
+#endif
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/Shape.hpp>
+#include <ecell4/core/extras.hpp>
+
+
+namespace ecell4
+{
+
+namespace gillespie
+{
+
+class GillespieWorld
+ : public Space
+{
+public:
+
+ GillespieWorld(const Real3& edge_lengths,
+ boost::shared_ptr<RandomNumberGenerator> rng)
+ : cs_(new CompartmentSpaceVectorImpl(edge_lengths)), rng_(rng)
+ {
+ ;
+ }
+
+ GillespieWorld(const Real3& edge_lengths = Real3(1, 1, 1))
+ : cs_(new CompartmentSpaceVectorImpl(edge_lengths))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ (*rng_).seed();
+ }
+
+ GillespieWorld(const std::string filename)
+ : cs_(new CompartmentSpaceVectorImpl(Real3(1, 1, 1)))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ this->load(filename);
+ }
+
+ // SpaceTraits
+
+ const Real t() const;
+ void set_t(const Real& t);
+
+ const Real3& edge_lengths() const
+ {
+ return cs_->edge_lengths();
+ }
+
+ void reset(const Real3& edge_lengths)
+ {
+ cs_->reset(edge_lengths);
+ }
+
+ // CompartmentSpaceTraits
+
+ const Real volume() const
+ {
+ return cs_->volume();
+ }
+
+ Integer num_molecules(const Species& sp) const;
+ Integer num_molecules_exact(const Species& sp) const;
+ Real get_value(const Species& sp) const;
+ Real get_value_exact(const Species& sp) const;
+ void set_value(const Species& sp, const Real value);
+ std::vector<Species> list_species() const;
+ bool has_species(const Species& sp) const;
+
+ // CompartmentSpace member functions
+
+ void set_volume(const Real& volume)
+ {
+ (*cs_).set_volume(volume);
+ }
+
+ void add_molecules(const Species& sp, const Integer& num);
+ void remove_molecules(const Species& sp, const Integer& num);
+
+ // Optional members
+
+ inline const boost::shared_ptr<RandomNumberGenerator>& rng()
+ {
+ return rng_;
+ }
+
+ void save(const std::string& filename) const
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fout(new H5::H5File(filename.c_str(), H5F_ACC_TRUNC));
+ rng_->save(fout.get());
+ boost::scoped_ptr<H5::Group>
+ group(new H5::Group(fout->createGroup("CompartmentSpace")));
+ cs_->save_hdf5(group.get());
+ extras::save_version_information(fout.get(), std::string("ecell4-gillespie-") + std::string(ECELL4_VERSION));
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ void load(const std::string& filename)
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+
+ const std::string required = "ecell4-gillespie-4.1.0";
+ try
+ {
+ const std::string version = extras::load_version_information(*fin);
+ if (!extras::check_version_information(version, required))
+ {
+ std::stringstream ss;
+ ss << "The version of the given file [" << version
+ << "] is too old. [" << required << "] or later is required.";
+ throw NotSupported(ss.str());
+ }
+ }
+ catch(H5::GroupIException not_found_error)
+ {
+ throw NotFound("No version information was found.");
+ }
+
+ rng_->load(*fin);
+ const H5::Group group(fin->openGroup("CompartmentSpace"));
+ cs_->load_hdf5(group);
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ void bind_to(boost::shared_ptr<Model> model)
+ {
+ if (boost::shared_ptr<Model> bound_model = lock_model())
+ {
+ if (bound_model.get() != model.get())
+ {
+ std::cerr << "Warning: Model already bound to GillespieWorld."
+ << std::endl;
+ }
+ }
+
+ this->model_ = model;
+ }
+
+ boost::shared_ptr<Model> lock_model() const
+ {
+ return model_.lock();
+ }
+
+ void add_molecules(const Species& sp, const Integer& num, const boost::shared_ptr<Shape> shape)
+ {
+ add_molecules(sp, num);
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool> new_particle(const Particle& p)
+ {
+ add_molecules(p.species(), 1);
+ return std::make_pair(std::make_pair(ParticleID(), p), true);
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool> new_particle(
+ const Species& sp, const Real3& pos)
+ {
+ add_molecules(sp, 1);
+ return std::make_pair(
+ std::make_pair(ParticleID(), Particle(sp, pos, 0.0, 0.0)), true);
+ }
+
+ std::vector<std::pair<ParticleID, Particle> > list_particles() const;
+ std::vector<std::pair<ParticleID, Particle> > list_particles_exact(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Particle> > list_particles(const Species& sp) const;
+
+private:
+
+ boost::scoped_ptr<CompartmentSpace> cs_;
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+
+ boost::weak_ptr<Model> model_;
+};
+
+} // gillespie
+
+} // ecell4
+
+#endif /* __ECELL4_GILLESPIE_GILLESPIE_WORLD_HPP */
diff --git a/ecell4/gillespie/samples/CMakeLists.txt b/ecell4/gillespie/samples/CMakeLists.txt
new file mode 100644
index 0000000..84c897a
--- /dev/null
+++ b/ecell4/gillespie/samples/CMakeLists.txt
@@ -0,0 +1,2 @@
+add_executable(simple simple.cpp)
+target_link_libraries(simple ecell4-gillespie)
diff --git a/ecell4/gillespie/samples/simple.cpp b/ecell4/gillespie/samples/simple.cpp
new file mode 100644
index 0000000..a2ba02b
--- /dev/null
+++ b/ecell4/gillespie/samples/simple.cpp
@@ -0,0 +1,53 @@
+#include <iostream>
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/gillespie/GillespieSimulator.hpp>
+
+using namespace ecell4;
+using namespace ecell4::gillespie;
+
+
+int main(int argc, char **argv)
+{
+ Species sp1("A"), sp2("B"), sp3("C");
+ const Real kf(0.25), kr(1.0);
+ ReactionRule
+ rr1(create_binding_reaction_rule(sp1, sp2, sp3, kf)),
+ rr2(create_unbinding_reaction_rule(sp3, sp1, sp2, kr));
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+ model->add_reaction_rule(rr1);
+ model->add_reaction_rule(rr2);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ rng->seed(time(NULL));
+
+ const Real L(1.0);
+ const Real3 edge_lengths(L, L, L);
+ boost::shared_ptr<GillespieWorld> world(new GillespieWorld(edge_lengths, rng));
+ world->add_molecules(sp3, 10);
+ world->save("test_gillespie.h5");
+
+ GillespieSimulator sim(model, world);
+
+ std::cout << "t = " << sim.t()
+ << ", A: " << world->num_molecules(sp1)
+ << ", B: " << world->num_molecules(sp2)
+ << ", C: " << world->num_molecules(sp3) << std::endl;
+ for (int i = 0; i < 100; ++i)
+ {
+ sim.step();
+
+ std::cout << "t = " << sim.t()
+ << ", A: " << world->num_molecules(sp1)
+ << ", B: " << world->num_molecules(sp2)
+ << ", C: " << world->num_molecules(sp3) << std::endl;
+ }
+
+ return 0;
+}
diff --git a/ecell4/gillespie/tests/CMakeLists.txt b/ecell4/gillespie/tests/CMakeLists.txt
new file mode 100644
index 0000000..19dfe27
--- /dev/null
+++ b/ecell4/gillespie/tests/CMakeLists.txt
@@ -0,0 +1,16 @@
+set(TEST_NAMES
+ GillespieSimulator_test GillespieWorld_test)
+
+set(test_library_dependencies)
+find_library(BOOST_UNITTEST_FRAMEWORK_LIBRARY boost_unit_test_framework)
+if (BOOST_UNITTEST_FRAMEWORK_LIBRARY)
+ add_definitions(-DBOOST_TEST_DYN_LINK)
+ add_definitions(-DUNITTEST_FRAMEWORK_LIBRARY_EXIST)
+ set(test_library_dependencies boost_unit_test_framework)
+endif()
+
+foreach(TEST_NAME ${TEST_NAMES})
+ add_executable(${TEST_NAME} ${TEST_NAME}.cpp)
+ target_link_libraries(${TEST_NAME} ecell4-gillespie ${test_library_dependencies})
+ add_test(NAME ${TEST_NAME} COMMAND ${TEST_NAME})
+endforeach(TEST_NAME)
diff --git a/ecell4/gillespie/tests/GillespieSimulator_test.cpp b/ecell4/gillespie/tests/GillespieSimulator_test.cpp
new file mode 100644
index 0000000..1bee9eb
--- /dev/null
+++ b/ecell4/gillespie/tests/GillespieSimulator_test.cpp
@@ -0,0 +1,49 @@
+#define BOOST_TEST_MODULE "GillespieSimulator_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+
+#include <ecell4/gillespie/GillespieWorld.cpp>
+#include <ecell4/gillespie/GillespieSimulator.hpp>
+
+using namespace ecell4;
+using namespace ecell4::gillespie;
+
+BOOST_AUTO_TEST_CASE(GillespieSimulator_test_step)
+{
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ Species sp1("A");
+ Species sp2("B");
+ ReactionRule rr1;
+ rr1.set_k(5.0);
+ rr1.add_reactant(sp1);
+ rr1.add_product(sp2);
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_reaction_rule(rr1);
+
+ const Real L(1.0);
+ const Real3 edge_lengths(L, L, L);
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<GillespieWorld> world(new GillespieWorld(edge_lengths, rng));
+
+ world->add_molecules(sp1, 10);
+ world->add_molecules(sp2, 10);
+
+ GillespieSimulator sim(model, world);
+
+ sim.set_t(0.0);
+ sim.step();
+
+ BOOST_CHECK(0 < sim.t());
+ BOOST_CHECK(world->num_molecules(sp1) == 9);
+
+}
diff --git a/ecell4/gillespie/tests/GillespieWorld_test.cpp b/ecell4/gillespie/tests/GillespieWorld_test.cpp
new file mode 100644
index 0000000..ba19b20
--- /dev/null
+++ b/ecell4/gillespie/tests/GillespieWorld_test.cpp
@@ -0,0 +1,39 @@
+
+#define BOOST_TEST_MODULE "GillespieWorld_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+
+#include <ecell4/gillespie/GillespieWorld.cpp>
+#include <ecell4/gillespie/GillespieSimulator.hpp>
+
+using namespace ecell4;
+using namespace ecell4::gillespie;
+
+BOOST_AUTO_TEST_CASE(GillespieWorld_test)
+{
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+ rng->seed(time(NULL));
+ Species sp1("A");
+ Species sp2("B");
+
+ const Real L(1.0);
+ const Real3 edge_lengths(L, L, L);
+ boost::shared_ptr<GillespieWorld> world(new GillespieWorld(edge_lengths, rng));
+
+ world->add_molecules(sp1, 10);
+ world->add_molecules(sp2, 20);
+ world->set_t(0.5);
+
+ BOOST_CHECK(world->t() == 0.5);
+ BOOST_CHECK(world->num_molecules(sp1) == 10);
+ BOOST_CHECK(world->num_molecules(sp2) == 20);
+}
diff --git a/ecell4/meso/CMakeLists.txt b/ecell4/meso/CMakeLists.txt
new file mode 100644
index 0000000..b7b3d92
--- /dev/null
+++ b/ecell4/meso/CMakeLists.txt
@@ -0,0 +1,20 @@
+if (NO_SHARED)
+ return()
+endif()
+
+set(CPP_FILES
+ MesoscopicSimulator.cpp MesoscopicWorld.cpp)
+
+set(HPP_FILES
+ MesoscopicSimulator.hpp MesoscopicWorld.hpp MesoscopicFactory.hpp)
+
+add_library(ecell4-meso SHARED ${CPP_FILES} ${HPP_FILES})
+target_link_libraries(ecell4-meso ecell4-core)
+
+set(ECELL4_SHARED_DIRS ${CMAKE_CURRENT_BINARY_DIR}:${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+
+add_subdirectory(tests)
+add_subdirectory(samples)
+
+install(TARGETS ecell4-meso DESTINATION lib)
+install(FILES ${HPP_FILES} DESTINATION "include/ecell4/meso")
diff --git a/ecell4/meso/MesoscopicFactory.hpp b/ecell4/meso/MesoscopicFactory.hpp
new file mode 100644
index 0000000..4409c27
--- /dev/null
+++ b/ecell4/meso/MesoscopicFactory.hpp
@@ -0,0 +1,123 @@
+#ifndef __ECELL4_MESO_MESOSCOPIC_FACTORY_HPP
+#define __ECELL4_MESO_MESOSCOPIC_FACTORY_HPP
+
+#include <ecell4/core/SimulatorFactory.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/extras.hpp>
+
+#include "MesoscopicWorld.hpp"
+#include "MesoscopicSimulator.hpp"
+
+
+namespace ecell4
+{
+
+namespace meso
+{
+
+class MesoscopicFactory:
+ public SimulatorFactory<MesoscopicWorld, MesoscopicSimulator>
+{
+public:
+
+ typedef SimulatorFactory<MesoscopicWorld, MesoscopicSimulator> base_type;
+
+public:
+
+ MesoscopicFactory(const Integer3& matrix_sizes = default_matrix_sizes(), const Real subvolume_length = default_subvolume_length())
+ : base_type(), rng_(), matrix_sizes_(matrix_sizes), subvolume_length_(subvolume_length)
+ {
+ ; // do nothing
+ }
+
+ static inline const Integer3 default_matrix_sizes()
+ {
+ return Integer3(1, 1, 1);
+ }
+
+ static inline const Real default_subvolume_length()
+ {
+ return 0.0;
+ }
+
+ virtual ~MesoscopicFactory()
+ {
+ ; // do nothing
+ }
+
+ MesoscopicFactory& rng(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ rng_ = rng;
+ return (*this);
+ }
+
+ inline MesoscopicFactory* rng_ptr(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return &(this->rng(rng)); //XXX: == this
+ }
+
+ virtual MesoscopicWorld* create_world(const std::string filename) const
+ {
+ return new MesoscopicWorld(filename);
+ }
+
+ virtual MesoscopicWorld* create_world(
+ const Real3& edge_lengths = Real3(1, 1, 1)) const
+ {
+ if (rng_)
+ {
+ if (matrix_sizes_ != default_matrix_sizes())
+ {
+ return new MesoscopicWorld(edge_lengths, matrix_sizes_, rng_);
+ }
+ else if (subvolume_length_ != default_subvolume_length())
+ {
+ return new MesoscopicWorld(edge_lengths, subvolume_length_, rng_);
+ }
+ else
+ {
+ throw NotSupported(
+ "Either matrix_sizes or subvolume_length must be given.");
+ }
+ }
+ if (matrix_sizes_ != default_matrix_sizes())
+ {
+ return new MesoscopicWorld(edge_lengths, matrix_sizes_);
+ }
+ else if (subvolume_length_ != default_subvolume_length())
+ {
+ return new MesoscopicWorld(edge_lengths, subvolume_length_);
+ }
+ return new MesoscopicWorld(edge_lengths);
+ }
+
+ virtual MesoscopicWorld* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ return extras::generate_world_from_model(*this, m);
+ }
+
+ virtual MesoscopicSimulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ return new MesoscopicSimulator(model, world);
+ }
+
+ virtual MesoscopicSimulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const
+ {
+ return new MesoscopicSimulator(world);
+ }
+
+protected:
+
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+ Integer3 matrix_sizes_;
+ Real subvolume_length_;
+};
+
+} // meso
+
+} // ecell4
+
+#endif /* __ECELL4_MESO_MESOSCOPIC_FACTORY_HPP */
diff --git a/ecell4/meso/MesoscopicSimulator.cpp b/ecell4/meso/MesoscopicSimulator.cpp
new file mode 100644
index 0000000..3fbf25d
--- /dev/null
+++ b/ecell4/meso/MesoscopicSimulator.cpp
@@ -0,0 +1,275 @@
+#include <numeric>
+#include <vector>
+#include <gsl/gsl_sf_log.h>
+
+#include <cstring>
+#include <sstream>
+#include <cstdio>
+#include <cstring>
+
+#include <boost/scoped_array.hpp>
+
+#include "MesoscopicSimulator.hpp"
+
+
+namespace ecell4
+{
+
+namespace meso
+{
+
+void MesoscopicSimulator::increment(const boost::shared_ptr<MesoscopicWorld::PoolBase>& pool, const coordinate_type& c)
+{
+ pool->add_molecules(1, c);
+
+ for (boost::ptr_vector<ReactionRuleProxyBase>::iterator i(proxies_.begin());
+ i != proxies_.end(); ++i)
+ {
+ (*i).inc(pool->species(), c);
+ }
+}
+
+void MesoscopicSimulator::decrement(const boost::shared_ptr<MesoscopicWorld::PoolBase>& pool, const coordinate_type& c)
+{
+ pool->remove_molecules(1, c);
+
+ for (boost::ptr_vector<ReactionRuleProxyBase>::iterator i(proxies_.begin());
+ i != proxies_.end(); ++i)
+ {
+ (*i).dec(pool->species(), c);
+ }
+}
+
+void MesoscopicSimulator::increment_molecules(const Species& sp, const coordinate_type& c)
+{
+ if (!world_->has_species(sp))
+ {
+ if (world_->has_structure(sp))
+ {
+ return; // do nothing
+ }
+
+ const boost::shared_ptr<MesoscopicWorld::PoolBase> pool = world_->reserve_pool(sp);
+ proxies_.push_back(create_diffusion_proxy(sp));
+ increment(pool, c);
+ }
+ else
+ {
+ increment(world_->get_pool(sp), c);
+ }
+}
+
+void MesoscopicSimulator::decrement_molecules(const Species& sp, const coordinate_type& c)
+{
+ if (world_->has_species(sp))
+ {
+ decrement(world_->get_pool(sp), c);
+ }
+ else
+ {
+ assert(world_->has_structure(sp)); // do nothing
+ }
+}
+
+std::pair<Real, MesoscopicSimulator::ReactionRuleProxyBase*>
+MesoscopicSimulator::draw_next_reaction(const coordinate_type& c)
+{
+ std::vector<double> a(proxies_.size());
+ for (unsigned int idx(0); idx < proxies_.size(); ++idx)
+ {
+ a[idx] = proxies_[idx].propensity(c);
+ }
+
+ const double atot(std::accumulate(a.begin(), a.end(), double(0.0)));
+ if (atot == 0.0)
+ {
+ return std::make_pair(inf, (ReactionRuleProxyBase*)NULL);
+ }
+
+ const double rnd1(rng()->uniform(0, 1));
+ const double dt(gsl_sf_log(1.0 / rnd1) / double(atot));
+ const double rnd2(rng()->uniform(0, atot));
+
+ int u(-1);
+ double acc(0.0);
+ const int len_a(a.size());
+ do
+ {
+ u++;
+ acc += a[u];
+ } while (acc < rnd2 && u < len_a - 1);
+
+ if (len_a == u)
+ {
+ return std::make_pair(inf, (ReactionRuleProxyBase*)NULL);
+ }
+
+ return std::make_pair(dt, &proxies_[u]);
+}
+
+void MesoscopicSimulator::interrupt_all(const Real& t)
+{
+ EventScheduler::events_range events(scheduler_.events());
+ for (EventScheduler::events_range::iterator itr(events.begin());
+ itr != events.end(); ++itr)
+ {
+ (*itr).second->interrupt(t);
+ scheduler_.update(*itr);
+ }
+}
+
+void MesoscopicSimulator::step(void)
+{
+ if (this->dt() == inf)
+ {
+ // Any reactions cannot occur.
+ return;
+ }
+
+ interrupted_ = event_ids_.size();
+ EventScheduler::value_type const& top(scheduler_.top());
+ const Real tnext(top.second->time());
+ top.second->fire(); // top.second->time_ is updated in fire()
+ this->set_t(tnext);
+ scheduler_.update(top);
+
+ if (interrupted_ < event_ids_.size())
+ {
+ EventScheduler::identifier_type evid(event_ids_[interrupted_]);
+ boost::shared_ptr<Event> ev(scheduler_.get(evid));
+ ev->interrupt(t());
+ scheduler_.update(std::make_pair(evid, ev));
+ }
+
+ // EventScheduler::value_type top(scheduler_.pop());
+ // const Real tnext(top.second->time());
+ // top.second->fire(); // top.second->time_ is updated in fire()
+ // this->set_t(tnext);
+ // // EventScheduler::events_range events(scheduler_.events());
+ // // for (EventScheduler::events_range::iterator itr(events.begin());
+ // // itr != events.end(); ++itr)
+ // // {
+ // // (*itr).second->interrupt(tnext);
+ // // scheduler_.update(*itr);
+ // // }
+ // scheduler_.add(top.second);
+
+ num_steps_++;
+}
+
+bool MesoscopicSimulator::step(const Real &upto)
+{
+ if (upto <= t())
+ {
+ return false;
+ }
+
+ if (upto >= next_time())
+ {
+ step();
+ return true;
+ }
+ else
+ {
+ // nothing happens
+ // set_dt(next_time() - upto);
+ set_t(upto);
+ last_reactions_.clear();
+ // interrupt_all(upto); //XXX: Is this really needed?
+ return false;
+ }
+}
+
+MesoscopicSimulator::DiffusionProxy*
+MesoscopicSimulator::create_diffusion_proxy(const Species& sp)
+{
+ DiffusionProxy* proxy = new DiffusionProxy(this, sp);
+ proxy->initialize();
+ for (boost::ptr_vector<ReactionRuleProxyBase>::size_type i = 0;
+ i < diffusion_proxy_offset_; ++i)
+ {
+ proxy->set_dependency(
+ dynamic_cast<ReactionRuleProxy*>(&proxies_[i]));
+ }
+ return proxy;
+}
+
+void MesoscopicSimulator::initialize(void)
+{
+ const Model::reaction_rule_container_type&
+ reaction_rules(model_->reaction_rules());
+
+ proxies_.clear();
+ for (Model::reaction_rule_container_type::const_iterator
+ i(reaction_rules.begin()); i != reaction_rules.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+
+ if (rr.reactants().size() == 0)
+ {
+ proxies_.push_back(new ZerothOrderReactionRuleProxy(this, rr));
+ }
+ else if (rr.reactants().size() == 1)
+ {
+ proxies_.push_back(new FirstOrderReactionRuleProxy(this, rr));
+ }
+ else if (rr.reactants().size() == 2)
+ {
+ if (world_->has_structure(rr.reactants()[0]))
+ {
+ proxies_.push_back(new StructureSecondOrderReactionRuleProxy(this, rr, 0));
+ }
+ else if (world_->has_structure(rr.reactants()[1]))
+ {
+ proxies_.push_back(new StructureSecondOrderReactionRuleProxy(this, rr, 1));
+ }
+ else
+ {
+ proxies_.push_back(new SecondOrderReactionRuleProxy(this, rr));
+ }
+ }
+ else
+ {
+ throw NotSupported("not supported yet.");
+ }
+
+ proxies_.back().initialize();
+ }
+ diffusion_proxy_offset_ = proxies_.size();
+
+ // const std::vector<Species>& species(model_->species_attributes());
+ const std::vector<Species>& species(world_->species());
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ if (!world_->has_species(*i))
+ {
+ world_->reserve_pool(*i); //XXX: This must be deprecated.
+ }
+
+ proxies_.push_back(create_diffusion_proxy(*i));
+ }
+
+ scheduler_.clear();
+ event_ids_.resize(world_->num_subvolumes());
+ for (Integer i(0); i < world_->num_subvolumes(); ++i)
+ {
+ event_ids_[i] =
+ scheduler_.add(boost::shared_ptr<Event>(
+ new SubvolumeEvent(this, i, t())));
+ }
+}
+
+Real MesoscopicSimulator::dt(void) const
+{
+ return next_time() - t();
+}
+
+Real MesoscopicSimulator::next_time(void) const
+{
+ return scheduler_.next_time();
+}
+
+} // meso
+
+} // ecell4
diff --git a/ecell4/meso/MesoscopicSimulator.hpp b/ecell4/meso/MesoscopicSimulator.hpp
new file mode 100644
index 0000000..6472ba0
--- /dev/null
+++ b/ecell4/meso/MesoscopicSimulator.hpp
@@ -0,0 +1,916 @@
+#ifndef __ECELL4_MESO_MESOSCOPIC_SIMULATOR_HPP
+#define __ECELL4_MESO_MESOSCOPIC_SIMULATOR_HPP
+
+#include <boost/shared_ptr.hpp>
+#include <boost/ptr_container/ptr_vector.hpp>
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/SimulatorBase.hpp>
+#include <ecell4/core/EventScheduler.hpp>
+
+#include "MesoscopicWorld.hpp"
+
+namespace ecell4
+{
+
+namespace meso
+{
+
+class ReactionInfo
+{
+public:
+
+ typedef SubvolumeSpace::coordinate_type coordinate_type;
+ typedef Species element_type;
+ typedef std::vector<element_type> container_type;
+
+public:
+
+ ReactionInfo(
+ const Real t,
+ const container_type& reactants,
+ const container_type& products,
+ const coordinate_type coord)
+ : t_(t), reactants_(reactants), products_(products), coord_(coord)
+ {}
+
+ ReactionInfo(
+ const ReactionInfo& another)
+ : t_(another.t()), reactants_(another.reactants()), products_(another.products()),
+ coord_(another.coordinate())
+ {}
+
+ Real t() const
+ {
+ return t_;
+ }
+
+ const container_type& reactants() const
+ {
+ return reactants_;
+ }
+
+ void add_reactant(const element_type& elem)
+ {
+ reactants_.push_back(elem);
+ }
+
+ const container_type& products() const
+ {
+ return products_;
+ }
+
+ void add_product(const element_type& elem)
+ {
+ products_.push_back(elem);
+ }
+
+ coordinate_type coordinate() const
+ {
+ return coord_;
+ }
+
+protected:
+
+ Real t_;
+ container_type reactants_, products_;
+ coordinate_type coord_;
+};
+
+class MesoscopicSimulator
+ : public SimulatorBase<Model, MesoscopicWorld>
+{
+public:
+
+ typedef SimulatorBase<Model, MesoscopicWorld> base_type;
+ typedef SubvolumeSpace::coordinate_type coordinate_type;
+ typedef ReactionInfo reaction_info_type;
+
+protected:
+
+ class ReactionRuleProxyBase
+ {
+ public:
+
+ ReactionRuleProxyBase()
+ : sim_()
+ {
+ ;
+ }
+
+ ReactionRuleProxyBase(MesoscopicSimulator* sim)
+ : sim_(sim)
+ {
+ ;
+ }
+
+ virtual ~ReactionRuleProxyBase()
+ {
+ ;
+ }
+
+ inline const Integer get_coef(const Species& pttrn, const Species& sp) const
+ {
+ return sim_->model()->apply(pttrn, sp);
+ }
+
+ virtual void initialize() = 0;
+ virtual const Real propensity(const coordinate_type& c) const = 0;
+ virtual void fire(const Real t, const coordinate_type& src) = 0;
+
+ virtual void inc(
+ const Species& sp, const coordinate_type& c, const Integer val = +1) = 0;
+
+ inline void dec(const Species& sp, const coordinate_type& c)
+ {
+ inc(sp, c, -1);
+ }
+
+ protected:
+
+ inline const boost::shared_ptr<RandomNumberGenerator>& rng() const
+ {
+ return sim_->world()->rng();
+ }
+
+ inline const MesoscopicWorld& world() const
+ {
+ return (*sim_->world());
+ }
+
+ protected:
+
+ MesoscopicSimulator* sim_;
+ };
+
+ class ReactionRuleProxy
+ : public ReactionRuleProxyBase
+ {
+ public:
+
+ typedef ReactionRuleProxyBase base_type;
+
+ ReactionRuleProxy()
+ : base_type()
+ {
+ ;
+ }
+
+ ReactionRuleProxy(MesoscopicSimulator* sim, const ReactionRule& rr)
+ : base_type(sim), rr_(rr)
+ {
+ ;
+ }
+
+ virtual ~ReactionRuleProxy()
+ {
+ ;
+ }
+
+ const ReactionRule& reaction_rule() const
+ {
+ return rr_;
+ }
+
+ std::vector<Integer> check_dependency(const Species& sp) const
+ {
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+ std::vector<Integer> coefs(reactants.size(), 0);
+ for (std::vector<Integer>::size_type i = 0; i < coefs.size(); ++i)
+ {
+ coefs[i] = get_coef(reactants[i], sp);
+ }
+ return coefs;
+ }
+
+ virtual void inc_with_coefs(const std::vector<Integer>& coefs,
+ const coordinate_type& c, const Integer val = +1) = 0;
+
+ inline const std::vector<ReactionRule> generate(
+ const ReactionRule::reactant_container_type& reactants) const
+ {
+ return sim_->model()->apply(rr_, reactants);
+ }
+
+ std::pair<ReactionRule, coordinate_type> draw(const coordinate_type& c)
+ {
+ const std::pair<ReactionRule::reactant_container_type, Integer>
+ retval(__draw(c));
+ const std::vector<ReactionRule> reactions(generate(retval.first));
+
+ assert(retval.second > 0);
+ assert(retval.second >= reactions.size());
+
+ if (reactions.size() == 0)
+ {
+ return std::make_pair(ReactionRule(), c);
+ }
+ else if (retval.second == 1)
+ {
+ return std::make_pair(reactions[0], c);
+ }
+ else
+ {
+ const std::vector<ReactionRule>::size_type
+ rnd2(static_cast<std::vector<ReactionRule>::size_type>(
+ rng()->uniform_int(0, retval.second - 1)));
+ if (rnd2 >= reactions.size())
+ {
+ return std::make_pair(ReactionRule(), c);
+ }
+ return std::make_pair(reactions[rnd2], c);
+ }
+ }
+
+ virtual void fire(const Real t, const coordinate_type& src)
+ {
+ const std::pair<ReactionRule, coordinate_type>
+ retval = this->draw(src);
+
+ const ReactionRule& nextr = retval.first;
+ // const coordinate_type& dst = retval.second;
+ const ReactionRule::reactant_container_type& reactants(nextr.reactants());
+ const ReactionRule::product_container_type& products(nextr.products());
+
+ assert(retval.second == src);
+
+ for (ReactionRule::product_container_type::const_iterator
+ it(products.begin()); it != products.end(); ++it)
+ {
+ const Species& sp(*it);
+
+ if (!sim_->world()->on_structure(sp, src))
+ {
+ ; // do nothing except for update()
+ return;
+ }
+ }
+
+ for (ReactionRule::reactant_container_type::const_iterator
+ it(reactants.begin()); it != reactants.end(); ++it)
+ {
+ sim_->decrement_molecules(*it, src);
+ }
+
+ for (ReactionRule::product_container_type::const_iterator
+ it(products.begin()); it != products.end(); ++it)
+ {
+ sim_->increment_molecules(*it, src);
+ }
+
+ sim_->add_last_reaction(
+ nextr, reaction_info_type(t, reactants, products, src));
+ }
+
+ protected:
+
+ virtual std::pair<ReactionRule::reactant_container_type, Integer>
+ __draw(const coordinate_type& c) = 0;
+
+ protected:
+
+ ReactionRule rr_;
+ };
+
+ class ZerothOrderReactionRuleProxy
+ : public ReactionRuleProxy
+ {
+ public:
+
+ typedef ReactionRuleProxy base_type;
+
+ ZerothOrderReactionRuleProxy()
+ : base_type()
+ {
+ ;
+ }
+
+ ZerothOrderReactionRuleProxy(MesoscopicSimulator* sim, const ReactionRule& rr)
+ : base_type(sim, rr)
+ {
+ ;
+ }
+
+ void inc_with_coefs(const std::vector<Integer>& coefs,
+ const coordinate_type& c, const Integer val = +1)
+ {
+ ; // do nothing
+ }
+
+ void inc(const Species& sp, const coordinate_type& c, const Integer val = +1)
+ {
+ ; // do nothing
+ }
+
+ void initialize()
+ {
+ ; // do nothing
+ }
+
+ std::pair<ReactionRule::reactant_container_type, Integer> __draw(const coordinate_type& c)
+ {
+ return std::make_pair(ReactionRule::reactant_container_type(), 1);
+ }
+
+ const Real propensity(const coordinate_type& c) const
+ {
+ return rr_.k() * world().subvolume();
+ }
+ };
+
+ class FirstOrderReactionRuleProxy
+ : public ReactionRuleProxy
+ {
+ public:
+
+ typedef ReactionRuleProxy base_type;
+
+ FirstOrderReactionRuleProxy()
+ : base_type(), num_tot1_()
+ {
+ ;
+ }
+
+ FirstOrderReactionRuleProxy(MesoscopicSimulator* sim, const ReactionRule& rr)
+ : base_type(sim, rr), num_tot1_(sim->world()->num_subvolumes())
+ {
+ ;
+ }
+
+ void inc_with_coefs(const std::vector<Integer>& coefs,
+ const coordinate_type& c, const Integer val = +1)
+ {
+ num_tot1_[c] += coefs[0] * val;
+ }
+
+ void inc(const Species& sp, const coordinate_type& c, const Integer val = +1)
+ {
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+ const Integer coef(get_coef(reactants[0], sp));
+ if (coef > 0)
+ {
+ num_tot1_[c] += coef * val;
+ }
+ }
+
+ void initialize()
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ std::fill(num_tot1_.begin(), num_tot1_.end(), 0);
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[0], *i));
+ if (coef > 0)
+ {
+ for (Integer j(0); j < world().num_subvolumes(); ++j)
+ {
+ num_tot1_[j] += coef * world().num_molecules_exact(*i, j);
+ }
+ }
+ }
+ }
+
+ std::pair<ReactionRule::reactant_container_type, Integer> __draw(const coordinate_type& c)
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ const Real rnd1(rng()->uniform(0.0, num_tot1_[c]));
+
+ Integer num_tot(0);
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[0], *i));
+ if (coef > 0)
+ {
+ num_tot += coef * world().num_molecules_exact(*i, c);
+ if (num_tot >= rnd1)
+ {
+ return std::make_pair(
+ ReactionRule::reactant_container_type(1, *i), coef);
+ }
+ }
+ }
+
+ throw IllegalState("FirstOrderReactionRuleProxy: Never reach here.");
+ }
+
+ const Real propensity(const coordinate_type& c) const
+ {
+ return num_tot1_[c] * rr_.k();
+ }
+
+ protected:
+
+ std::vector<Integer> num_tot1_;
+ };
+
+ class SecondOrderReactionRuleProxy:
+ public ReactionRuleProxy
+ {
+ public:
+
+ typedef ReactionRuleProxy base_type;
+
+ SecondOrderReactionRuleProxy()
+ : base_type(), num_tot1_(0), num_tot2_(0), num_tot12_(0)
+ {
+ ;
+ }
+
+ SecondOrderReactionRuleProxy(MesoscopicSimulator* sim, const ReactionRule& rr)
+ : base_type(sim, rr), num_tot1_(sim->world()->num_subvolumes()), num_tot2_(sim->world()->num_subvolumes()), num_tot12_(sim->world()->num_subvolumes())
+ {
+ ;
+ }
+
+ void inc_with_coefs(const std::vector<Integer>& coefs,
+ const coordinate_type& c, const Integer val = +1)
+ {
+ num_tot1_[c] += coefs[0] * val;
+ num_tot2_[c] += coefs[1] * val;
+ num_tot12_[c] += coefs[0] * coefs[1] * val;
+ }
+
+ void inc(const Species& sp, const coordinate_type& c, const Integer val = +1)
+ {
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+ const Integer coef1(get_coef(reactants[0], sp));
+ const Integer coef2(get_coef(reactants[1], sp));
+ if (coef1 > 0 || coef2 > 0)
+ {
+ const Integer tmp(coef1 * val);
+ num_tot1_[c] += tmp;
+ num_tot2_[c] += coef2 * val;
+ num_tot12_[c] += coef2 * tmp;
+ }
+ }
+
+ void initialize()
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ std::fill(num_tot1_.begin(), num_tot1_.end(), 0);
+ std::fill(num_tot2_.begin(), num_tot2_.end(), 0);
+ std::fill(num_tot12_.begin(), num_tot12_.end(), 0);
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef1(get_coef(reactants[0], *i));
+ const Integer coef2(get_coef(reactants[1], *i));
+ if (coef1 > 0 || coef2 > 0)
+ {
+ for (Integer j(0); j < world().num_subvolumes(); ++j)
+ {
+ const Integer num(world().num_molecules_exact(*i, j));
+ const Integer tmp(coef1 * num);
+ num_tot1_[j] += tmp;
+ num_tot2_[j] += coef2 * num;
+ num_tot12_[j] += coef2 * tmp;
+ }
+ }
+ }
+ }
+
+ std::pair<ReactionRule::reactant_container_type, Integer> __draw(const coordinate_type& c)
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ const Real rnd1(rng()->uniform(0.0, num_tot1_[c]));
+
+ Integer num_tot(0), coef1(0);
+ std::vector<Species>::const_iterator itr1(species.begin());
+ for (; itr1 != species.end(); ++itr1)
+ {
+ const Integer coef(get_coef(reactants[0], *itr1));
+ if (coef > 0)
+ {
+ num_tot += coef * world().num_molecules_exact(*itr1, c);
+ if (num_tot >= rnd1)
+ {
+ coef1 = coef;
+ break;
+ }
+ }
+ }
+
+ const Real rnd2(
+ rng()->uniform(0.0, num_tot2_[c] - get_coef(reactants[0], *itr1)));
+
+ num_tot = 0;
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[1], *i));
+ if (coef > 0)
+ {
+ const Integer num(world().num_molecules_exact(*i, c));
+ num_tot += coef * (i == itr1 ? num - 1 : num);
+ if (num_tot >= rnd2)
+ {
+ ReactionRule::reactant_container_type exact_reactants(2);
+ exact_reactants[0] = *itr1;
+ exact_reactants[1] = *i;
+ return std::make_pair(exact_reactants, coef1 * coef);
+ }
+ }
+ }
+
+ throw IllegalState("SecondOrderReactionRuleProxy: Never reach here.");
+ }
+
+ const Real propensity(const coordinate_type& c) const
+ {
+ return (num_tot1_[c] * num_tot2_[c] - num_tot12_[c]) * rr_.k() / world().subvolume();
+ }
+
+ protected:
+
+ std::vector<Integer> num_tot1_, num_tot2_, num_tot12_;
+ };
+
+ class StructureSecondOrderReactionRuleProxy:
+ public ReactionRuleProxy
+ {
+ public:
+
+ typedef ReactionRuleProxy base_type;
+
+ StructureSecondOrderReactionRuleProxy()
+ : base_type(), num_tot_(0), stidx_(0), spidx_(0)
+ {
+ ;
+ }
+
+ StructureSecondOrderReactionRuleProxy(
+ MesoscopicSimulator* sim, const ReactionRule& rr,
+ const ReactionRule::reactant_container_type::size_type stidx)
+ : base_type(sim, rr), num_tot_(sim->world()->num_subvolumes()),
+ stidx_(stidx), spidx_(stidx == 0 ? 1 : 0)
+ {
+ ;
+ }
+
+ void inc_with_coefs(const std::vector<Integer>& coefs,
+ const coordinate_type& c, const Integer val = +1)
+ {
+ num_tot_[c] += coefs[spidx_] * val;
+ }
+
+ void inc(const Species& sp, const coordinate_type& c, const Integer val = +1)
+ {
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+ const Integer coef(get_coef(reactants[spidx_], sp));
+ if (coef > 0)
+ {
+ num_tot_[c] += coef * val;
+ }
+ }
+
+ void initialize()
+ {
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ // if (world().get_dimension(reactants[stidx_]) != Shape::TWO)
+ // {
+ // throw NotSupported(
+ // "A second order reaction is only acceptable"
+ // " with a structure with dimension two.");
+ // } else
+ if (world().has_structure(reactants[spidx_]))
+ {
+ throw NotSupported(
+ "A second order reaction between structures has no mean.");
+ }
+
+ const std::vector<Species>& species(world().list_species());
+ std::fill(num_tot_.begin(), num_tot_.end(), 0);
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[spidx_], *i));
+ if (coef > 0)
+ {
+ for (Integer j(0); j < world().num_subvolumes(); ++j)
+ {
+ num_tot_[j] += coef * world().num_molecules_exact(*i, j);
+ }
+ }
+ }
+ }
+
+ std::pair<ReactionRule::reactant_container_type, Integer> __draw(const coordinate_type& c)
+ {
+ const std::vector<Species>& species(world().list_species());
+ const ReactionRule::reactant_container_type& reactants(rr_.reactants());
+
+ const Real rnd1(rng()->uniform(0.0, num_tot_[c]));
+
+ Integer tot(0);
+ for (std::vector<Species>::const_iterator i(species.begin());
+ i != species.end(); ++i)
+ {
+ const Integer coef(get_coef(reactants[spidx_], *i));
+ if (coef > 0)
+ {
+ tot += coef * world().num_molecules_exact(*i, c);
+ if (tot >= rnd1)
+ {
+ ReactionRule::reactant_container_type retval(2);
+ retval[spidx_] = *i;
+ retval[stidx_] = reactants[stidx_];
+ return std::make_pair(retval, coef);
+ }
+ }
+ }
+ throw IllegalState("StructureSecondOrderReactionRuleProxy: Never reach here.");
+ }
+
+ const Real propensity(const coordinate_type& c) const
+ {
+ return (num_tot_[c] * rr_.k()
+ * world().get_occupancy(rr_.reactants()[stidx_], c));
+ }
+
+ protected:
+
+ std::vector<Integer> num_tot_;
+ ReactionRule::reactant_container_type::size_type stidx_, spidx_;
+ };
+
+ class DiffusionProxy
+ : public ReactionRuleProxyBase
+ {
+ public:
+
+ typedef ReactionRuleProxyBase base_type;
+
+ protected:
+
+ typedef std::pair<ReactionRuleProxy*, std::vector<Integer> >
+ dependency_type;
+ typedef std::vector<dependency_type> dependency_container_type;
+
+ public:
+
+ DiffusionProxy()
+ : base_type(), pool_(), dependencies_()
+ {
+ ;
+ }
+
+ DiffusionProxy(MesoscopicSimulator* sim, const Species& sp)
+ : base_type(sim), pool_(sim->world()->get_pool(sp)), dependencies_()
+ {
+ ;
+ }
+
+ virtual ~DiffusionProxy()
+ {
+ ;
+ }
+
+ coordinate_type draw(const coordinate_type& c)
+ {
+ const Real3 lengths(sim_->world()->subvolume_edge_lengths());
+ const Real px(1.0 / (lengths[0] * lengths[0])),
+ py(1.0 / (lengths[1] * lengths[1])),
+ pz(1.0 / (lengths[2] * lengths[2]));
+
+ const Real rnd1(sim_->world()->rng()->uniform(0.0, px + py + pz));
+
+ if (rnd1 < px * 0.5)
+ {
+ return sim_->world()->get_neighbor(c, 0);
+ }
+ else if (rnd1 < px)
+ {
+ return sim_->world()->get_neighbor(c, 1);
+ }
+ else if (rnd1 < px + py * 0.5)
+ {
+ return sim_->world()->get_neighbor(c, 2);
+ }
+ else if (rnd1 < px + py)
+ {
+ return sim_->world()->get_neighbor(c, 3);
+ }
+ else if (rnd1 < px + py + pz * 0.5)
+ {
+ return sim_->world()->get_neighbor(c, 4);
+ }
+ return sim_->world()->get_neighbor(c, 5);
+ }
+
+ void initialize()
+ {
+ const Real D = pool_->D();
+ const Real3 lengths(sim_->world()->subvolume_edge_lengths());
+ const Real px(1.0 / (lengths[0] * lengths[0])),
+ py(1.0 / (lengths[1] * lengths[1])),
+ pz(1.0 / (lengths[2] * lengths[2]));
+ k_ = 2 * D * (px + py + pz);
+ }
+
+ const Real propensity(const coordinate_type& c) const
+ {
+ return k_ * pool_->num_molecules(c);
+ }
+
+ void inc(const Species& sp, const coordinate_type& c, const Integer val = +1)
+ {
+ ; // do nothing
+ }
+
+ virtual void fire(const Real t, const coordinate_type& src)
+ {
+ const coordinate_type dst = this->draw(src);
+
+ if (dst == src)
+ {
+ ; // do nothing except for update()
+ return;
+ }
+
+ if (!sim_->world()->check_structure(pool_->loc(), dst))
+ {
+ ; // do nothing except for update()
+ return;
+ }
+
+ {
+ // sim_->decrement(pool_, src);
+ // sim_->increment(pool_, dst);
+
+ pool_->remove_molecules(1, src);
+ pool_->add_molecules(1, dst);
+
+ for (dependency_container_type::const_iterator i(dependencies_.begin());
+ i != dependencies_.end(); ++i)
+ {
+ (*i).first->inc_with_coefs((*i).second, src, -1);
+ (*i).first->inc_with_coefs((*i).second, dst, +1);
+ }
+ }
+
+ sim_->interrupt(dst);
+ }
+
+ void set_dependency(ReactionRuleProxy* proxy)
+ {
+ const std::vector<Integer> coefs = proxy->check_dependency(pool_->species());
+ if (std::count(coefs.begin(), coefs.end(), 0) < coefs.size())
+ {
+ dependencies_.push_back(std::make_pair(proxy, coefs));
+ }
+ }
+
+ protected:
+
+ const boost::shared_ptr<MesoscopicWorld::PoolBase> pool_;
+ Real k_;
+
+ dependency_container_type dependencies_;
+ };
+
+ struct SubvolumeEvent
+ : public Event
+ {
+ public:
+
+ SubvolumeEvent(MesoscopicSimulator* sim, const coordinate_type& c, const Real& t)
+ : Event(t), sim_(sim), coord_(c)
+ {
+ update();
+ }
+
+ virtual ~SubvolumeEvent()
+ {
+ ;
+ }
+
+ virtual void fire()
+ {
+ assert(proxy_ != NULL);
+ sim_->reset_last_reactions();
+ proxy_->fire(time_, coord_);
+ update();
+ }
+
+ virtual void interrupt(Real const& t)
+ {
+ time_ = t;
+ update();
+ }
+
+ void update()
+ {
+ const std::pair<Real, ReactionRuleProxyBase*>
+ retval = sim_->draw_next_reaction(coord_);
+ time_ += retval.first;
+ proxy_ = retval.second;
+ }
+
+ protected:
+
+ MesoscopicSimulator* sim_;
+ coordinate_type coord_;
+
+ ReactionRuleProxyBase* proxy_;
+ };
+
+public:
+
+ MesoscopicSimulator(
+ boost::shared_ptr<Model> model,
+ boost::shared_ptr<MesoscopicWorld> world)
+ : base_type(model, world)
+ {
+ initialize();
+ }
+
+ MesoscopicSimulator(boost::shared_ptr<MesoscopicWorld> world)
+ : base_type(world)
+ {
+ initialize();
+ }
+
+ // SimulatorTraits
+ Real dt(void) const;
+ Real next_time(void) const;
+
+ void step(void);
+ bool step(const Real & upto);
+
+ // Optional members
+ virtual bool check_reaction() const
+ {
+ return last_reactions_.size() > 0;
+ }
+
+ std::vector<std::pair<ReactionRule, reaction_info_type> > last_reactions() const
+ {
+ return last_reactions_;
+ }
+
+ void add_last_reaction(const ReactionRule& rr, const reaction_info_type& ri)
+ {
+ last_reactions_.push_back(std::make_pair(rr, ri));
+ }
+
+ void reset_last_reactions()
+ {
+ last_reactions_.clear();
+ }
+
+ /**
+ * recalculate reaction propensities and draw the next time.
+ */
+ void initialize();
+
+ inline boost::shared_ptr<RandomNumberGenerator> rng()
+ {
+ return (*world_).rng();
+ }
+
+ void interrupt(const coordinate_type& coord)
+ {
+ interrupted_ = coord;
+ }
+
+protected:
+
+ DiffusionProxy* create_diffusion_proxy(const Species& sp);
+
+ void interrupt_all(const Real& t);
+ std::pair<Real, ReactionRuleProxyBase*>
+ draw_next_reaction(const coordinate_type& c);
+
+ void increment_molecules(const Species& sp, const coordinate_type& c);
+ void decrement_molecules(const Species& sp, const coordinate_type& c);
+ void increment(const boost::shared_ptr<MesoscopicWorld::PoolBase>& pool, const coordinate_type& c);
+ void decrement(const boost::shared_ptr<MesoscopicWorld::PoolBase>& pool, const coordinate_type& c);
+
+protected:
+
+ std::vector<std::pair<ReactionRule, reaction_info_type> > last_reactions_;
+
+ boost::ptr_vector<ReactionRuleProxyBase> proxies_;
+ boost::ptr_vector<ReactionRuleProxyBase>::size_type diffusion_proxy_offset_;
+
+ EventScheduler scheduler_;
+ std::vector<EventScheduler::identifier_type> event_ids_;
+ coordinate_type interrupted_;
+};
+
+} // meso
+
+} // ecell4
+
+#endif /* __ECELL4_MESO_MESOSCOPIC_SIMULATOR_HPP */
diff --git a/ecell4/meso/MesoscopicWorld.cpp b/ecell4/meso/MesoscopicWorld.cpp
new file mode 100644
index 0000000..6de2eab
--- /dev/null
+++ b/ecell4/meso/MesoscopicWorld.cpp
@@ -0,0 +1,353 @@
+#include <ecell4/core/SerialIDGenerator.hpp>
+#include "MesoscopicWorld.hpp"
+
+#ifdef WIN32_MSC
+#include <boost/numeric/interval/detail/msvc_rounding_control.hpp>
+#endif
+
+namespace ecell4
+{
+
+namespace meso
+{
+
+#ifdef WIN32_MSC
+double round(const double x)
+{
+ return floor(x + 0.5);
+}
+#endif
+
+MesoscopicWorld::MesoscopicWorld(const Real3& edge_lengths, const Real subvolume_length)
+ : cs_(new SubvolumeSpaceVectorImpl(edge_lengths, Integer3(round(edge_lengths[0] / subvolume_length), round(edge_lengths[1] / subvolume_length), round(edge_lengths[2] / subvolume_length))))
+{
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ (*rng_).seed();
+}
+
+MesoscopicWorld::MesoscopicWorld(
+ const Real3& edge_lengths, const Real subvolume_length,
+ boost::shared_ptr<RandomNumberGenerator> rng)
+ : cs_(new SubvolumeSpaceVectorImpl(edge_lengths, Integer3(round(edge_lengths[0] / subvolume_length), round(edge_lengths[1] / subvolume_length), round(edge_lengths[2] / subvolume_length)))), rng_(rng)
+{
+ ;
+}
+
+MoleculeInfo MesoscopicWorld::get_molecule_info(const Species& sp) const
+{
+ const bool with_D(sp.has_attribute("D"));
+ const bool with_loc(sp.has_attribute("location"));
+
+ Real D(0.0);
+ std::string loc("");
+
+ if (with_loc)
+ {
+ loc = sp.get_attribute("location");
+ }
+
+ if (with_D)
+ {
+ D = std::atof(sp.get_attribute("D").c_str());
+ }
+ else
+ {
+ if (boost::shared_ptr<Model> bound_model = lock_model())
+ {
+ Species attributed(bound_model->apply_species_attributes(sp));
+ if (attributed.has_attribute("D"))
+ {
+ D = std::atof(attributed.get_attribute("D").c_str());
+ }
+
+ if (!with_loc && attributed.has_attribute("location"))
+ {
+ loc = attributed.get_attribute("location");
+ }
+ }
+ }
+
+ MoleculeInfo info = {D, loc};
+ return info;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ MesoscopicWorld::list_particles() const
+{
+ SerialIDGenerator<ParticleID> pidgen;
+ const std::vector<Species>& species_list(species());
+ const Real3 lengths(subvolume_edge_lengths());
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ for (std::vector<Species>::const_iterator i(species_list.begin());
+ i != species_list.end(); ++i)
+ {
+ const boost::shared_ptr<PoolBase>& pool = get_pool(*i);
+ for (coordinate_type j(0); j < num_subvolumes(); ++j)
+ {
+ const Integer num(pool->num_molecules(j));
+ const Integer3 g(coord2global(j));
+
+ for (Integer k(0); k < num; ++k)
+ {
+ const Real3 pos(
+ rng_->uniform(g.col * lengths[0], (g.col + 1) * lengths[0]),
+ rng_->uniform(g.row * lengths[1], (g.row + 1) * lengths[1]),
+ rng_->uniform(g.layer * lengths[2], (g.layer + 1) * lengths[2]));
+ retval.push_back(
+ std::make_pair(pidgen(), Particle(*i, pos, 0.0, pool->D())));
+ }
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ MesoscopicWorld::list_particles_exact(const Species& sp) const
+{
+ SerialIDGenerator<ParticleID> pidgen;
+ const Real3 lengths(subvolume_edge_lengths());
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ if (has_species(sp))
+ {
+ const boost::shared_ptr<PoolBase>& pool = get_pool(sp);
+ for (coordinate_type j(0); j < num_subvolumes(); ++j)
+ {
+ const Integer num(pool->num_molecules(j));
+ const Integer3 g(coord2global(j));
+
+ for (Integer k(0); k < num; ++k)
+ {
+ const Real3 pos(
+ rng_->uniform(g.col * lengths[0], (g.col + 1) * lengths[0]),
+ rng_->uniform(g.row * lengths[1], (g.row + 1) * lengths[1]),
+ rng_->uniform(g.layer * lengths[2], (g.layer + 1) * lengths[2]));
+ retval.push_back(
+ std::make_pair(pidgen(), Particle(sp, pos, 0.0, pool->D())));
+ }
+ }
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+ MesoscopicWorld::list_particles(const Species& sp) const
+{
+ SerialIDGenerator<ParticleID> pidgen;
+ const std::vector<Species>& species_list(species());
+ const Real3 lengths(subvolume_edge_lengths());
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ // MoleculeInfo info(get_molecule_info(sp));
+ // for (coordinate_type j(0); j < num_subvolumes(); ++j)
+ // {
+ // const Integer num(num_molecules(sp, j));
+ // const Integer3 g(coord2global(j));
+
+ // for (Integer k(0); k < num; ++k)
+ // {
+ // const Real3 pos(
+ // rng_->uniform(g.col * lengths[0], (g.col + 1) * lengths[0]),
+ // rng_->uniform(g.row * lengths[1], (g.row + 1) * lengths[1]),
+ // rng_->uniform(g.layer * lengths[2], (g.layer + 1) * lengths[2]));
+ // retval.push_back(
+ // std::make_pair(pidgen(), Particle(sp, pos, 0.0, info.D)));
+ // }
+ // }
+ for (std::vector<Species>::const_iterator i(species_list.begin());
+ i != species_list.end(); ++i)
+ {
+ const Integer coef(sp.count(*i));
+ if (coef == 0)
+ {
+ continue;
+ }
+
+ const boost::shared_ptr<PoolBase>& pool = get_pool(*i);
+ for (coordinate_type j(0); j < num_subvolumes(); ++j)
+ {
+ const Integer num(coef * pool->num_molecules(j));
+ const Integer3 g(coord2global(j));
+
+ for (Integer k(0); k < num; ++k)
+ {
+ const Real3 pos(
+ rng_->uniform(g.col * lengths[0], (g.col + 1) * lengths[0]),
+ rng_->uniform(g.row * lengths[1], (g.row + 1) * lengths[1]),
+ rng_->uniform(g.layer * lengths[2], (g.layer + 1) * lengths[2]));
+ retval.push_back(
+ std::make_pair(pidgen(), Particle(*i, pos, 0.0, pool->D())));
+ }
+ }
+ }
+ return retval;
+}
+
+const Real3& MesoscopicWorld::edge_lengths() const
+{
+ return cs_->edge_lengths();
+}
+
+const Real3 MesoscopicWorld::subvolume_edge_lengths() const
+{
+ return cs_->subvolume_edge_lengths();
+}
+
+const Real MesoscopicWorld::t() const
+{
+ return cs_->t();
+}
+
+void MesoscopicWorld::set_t(const Real& t)
+{
+ cs_->set_t(t);
+}
+
+void MesoscopicWorld::set_value(const Species& sp, const Real value)
+{
+ const Integer num1 = static_cast<Integer>(value);
+ const Integer num2 = num_molecules_exact(sp);
+ if (num1 > num2)
+ {
+ add_molecules(sp, num1 - num2);
+ }
+ else if (num1 < num2)
+ {
+ remove_molecules(sp, num2 - num1);
+ }
+}
+
+Real MesoscopicWorld::get_value(const Species& sp) const
+{
+ return cs_->get_value(sp);
+}
+
+Real MesoscopicWorld::get_value_exact(const Species& sp) const
+{
+ return cs_->get_value_exact(sp);
+}
+
+const Integer MesoscopicWorld::num_subvolumes() const
+{
+ return cs_->num_subvolumes();
+}
+
+const Real MesoscopicWorld::subvolume() const
+{
+ return cs_->subvolume();
+}
+
+const Real MesoscopicWorld::volume() const
+{
+ return cs_->volume();
+}
+
+MesoscopicWorld::coordinate_type MesoscopicWorld::global2coord(const Integer3& g) const
+{
+ return cs_->global2coord(g);
+}
+
+Integer3 MesoscopicWorld::coord2global(const MesoscopicWorld::coordinate_type& c) const
+{
+ return cs_->coord2global(c);
+}
+
+Integer3 MesoscopicWorld::position2global(const Real3& pos) const
+{
+ return cs_->position2global(pos);
+}
+
+Integer MesoscopicWorld::position2coordinate(const Real3& pos) const
+{
+ return cs_->position2coordinate(pos);
+}
+
+Integer MesoscopicWorld::num_molecules(const Species& sp) const
+{
+ return cs_->num_molecules(sp);
+}
+
+Integer MesoscopicWorld::num_molecules_exact(const Species& sp) const
+{
+ return cs_->num_molecules_exact(sp);
+}
+
+Integer MesoscopicWorld::num_molecules(
+ const Species& sp, const MesoscopicWorld::coordinate_type& c) const
+{
+ return cs_->num_molecules(sp, c);
+}
+
+Integer MesoscopicWorld::num_molecules_exact(
+ const Species& sp, const MesoscopicWorld::coordinate_type& c) const
+{
+ return cs_->num_molecules_exact(sp, c);
+}
+
+void MesoscopicWorld::add_molecules(
+ const Species& sp, const Integer& num, const MesoscopicWorld::coordinate_type& c)
+{
+ if (!cs_->has_species(sp))
+ {
+ this->reserve_pool(sp);
+ }
+ cs_->add_molecules(sp, num, c);
+}
+
+void MesoscopicWorld::remove_molecules(
+ const Species& sp, const Integer& num, const MesoscopicWorld::coordinate_type& c)
+{
+ cs_->remove_molecules(sp, num, c);
+}
+
+std::vector<MesoscopicWorld::coordinate_type>
+MesoscopicWorld::list_coordinates(const Species& sp) const
+{
+ return cs_->list_coordinates(sp); // std::move?
+}
+
+std::vector<MesoscopicWorld::coordinate_type>
+MesoscopicWorld::list_coordinates_exact(const Species& sp) const
+{
+ return cs_->list_coordinates_exact(sp); // std::move?
+}
+
+const std::vector<Species>& MesoscopicWorld::species() const
+{
+ return cs_->species();
+}
+
+std::vector<Species> MesoscopicWorld::list_species() const
+{
+ return cs_->list_species();
+}
+
+void MesoscopicWorld::add_structure(
+ const Species& sp, const boost::shared_ptr<const Shape>& shape)
+{
+ cs_->add_structure(sp, shape);
+}
+
+bool MesoscopicWorld::on_structure(
+ const Species& sp, const coordinate_type& coord) const
+{
+ if (has_species(sp))
+ {
+ const boost::shared_ptr<PoolBase>& pool = get_pool(sp);
+ return (pool->loc() == "" || cs_->check_structure(pool->loc(), coord));
+ }
+
+ const molecule_info_type minfo(get_molecule_info(sp));
+ return (minfo.loc == "" || cs_->check_structure(minfo.loc, coord));
+}
+
+Real MesoscopicWorld::get_volume(const Species& sp) const
+{
+ return cs_->get_volume(sp);
+}
+
+} // meso
+
+} // ecell4
diff --git a/ecell4/meso/MesoscopicWorld.hpp b/ecell4/meso/MesoscopicWorld.hpp
new file mode 100644
index 0000000..2516034
--- /dev/null
+++ b/ecell4/meso/MesoscopicWorld.hpp
@@ -0,0 +1,419 @@
+#ifndef __ECELL4_MESO_MESOSCOPIC_WORLD_HPP
+#define __ECELL4_MESO_MESOSCOPIC_WORLD_HPP
+
+#include <numeric>
+#include <sstream>
+#include <boost/scoped_ptr.hpp>
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/SubvolumeSpace.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/Shape.hpp>
+#include <ecell4/core/extras.hpp>
+
+namespace ecell4
+{
+
+namespace meso
+{
+
+struct MoleculeInfo
+{
+ const Real D;
+ const std::string loc;
+};
+
+class MesoscopicWorld
+ : public Space
+{
+public:
+
+ typedef SubvolumeSpace::coordinate_type coordinate_type;
+ typedef MoleculeInfo molecule_info_type;
+
+ typedef SubvolumeSpace::PoolBase PoolBase;
+
+public:
+
+ MesoscopicWorld(const std::string& filename)
+ : cs_(new SubvolumeSpaceVectorImpl(Real3(1, 1, 1), Integer3(1, 1, 1)))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ this->load(filename);
+ }
+
+ MesoscopicWorld(const Real3& edge_lengths = Real3(1, 1, 1))
+ : cs_(new SubvolumeSpaceVectorImpl(edge_lengths, Integer3(1, 1, 1)))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ (*rng_).seed();
+ }
+
+ MesoscopicWorld(const Real3& edge_lengths, const Integer3& matrix_sizes)
+ : cs_(new SubvolumeSpaceVectorImpl(edge_lengths, matrix_sizes))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ (*rng_).seed();
+ }
+
+ MesoscopicWorld(const Real3& edge_lengths,
+ const Integer3& matrix_sizes, boost::shared_ptr<RandomNumberGenerator> rng)
+ : cs_(new SubvolumeSpaceVectorImpl(edge_lengths, matrix_sizes)), rng_(rng)
+ {
+ ;
+ }
+
+ MesoscopicWorld(const Real3& edge_lengths, const Real subvolume_length);
+ MesoscopicWorld(
+ const Real3& edge_lengths, const Real subvolume_length,
+ boost::shared_ptr<RandomNumberGenerator> rng);
+
+ virtual ~MesoscopicWorld()
+ {
+ ;
+ }
+
+ void bind_to(boost::shared_ptr<Model> model)
+ {
+ if (boost::shared_ptr<Model> bound_model = lock_model())
+ {
+ if (bound_model.get() != model.get())
+ {
+ std::cerr << "Warning: Model already bound to MesoscopicWorld."
+ << std::endl;
+ }
+ }
+
+ this->model_ = model;
+ }
+
+ void save(const std::string& filename) const
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fout(new H5::H5File(filename.c_str(), H5F_ACC_TRUNC));
+ rng_->save(fout.get());
+ boost::scoped_ptr<H5::Group>
+ group(new H5::Group(fout->createGroup("SubvolumeSpace")));
+ cs_->save_hdf5(group.get());
+ extras::save_version_information(fout.get(), std::string("ecell4-meso-") + std::string(ECELL4_VERSION));
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ void load(const std::string& filename)
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+
+ const std::string required = "ecell4-meso-4.1.0";
+ try
+ {
+ const std::string version = extras::load_version_information(*fin);
+ if (!extras::check_version_information(version, required))
+ {
+ std::stringstream ss;
+ ss << "The version of the given file [" << version
+ << "] is too old. [" << required << "] or later is required.";
+ throw NotSupported(ss.str());
+ }
+ }
+ catch(H5::GroupIException not_found_error)
+ {
+ throw NotFound("No version information was found.");
+ }
+
+ rng_->load(*fin);
+ const H5::Group group(fin->openGroup("SubvolumeSpace"));
+ cs_->load_hdf5(group);
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ boost::shared_ptr<Model> lock_model() const
+ {
+ return model_.lock();
+ }
+
+ inline const boost::shared_ptr<RandomNumberGenerator>& rng()
+ {
+ return rng_;
+ }
+
+ MoleculeInfo get_molecule_info(const Species& sp) const;
+
+ const Real t() const;
+ void set_t(const Real& t);
+ const Integer num_subvolumes() const;
+ const Real subvolume() const;
+ const Real volume() const;
+ const Real3 subvolume_edge_lengths() const;
+ const Real3& edge_lengths() const;
+
+ const Integer num_subvolumes(const Species& sp) const
+ {
+ return cs_->num_subvolumes(sp);
+ }
+
+ const Integer3 matrix_sizes() const
+ {
+ return cs_->matrix_sizes();
+ }
+
+ coordinate_type global2coord(const Integer3& g) const;
+ Integer3 coord2global(const coordinate_type& c) const;
+ Integer3 position2global(const Real3& pos) const;
+ Integer position2coordinate(const Real3& pos) const;
+
+ coordinate_type get_neighbor(const coordinate_type& c, const Integer rnd) const
+ {
+ return cs_->get_neighbor(c, rnd);
+ }
+
+ void set_value(const Species& sp, const Real value);
+ Real get_value(const Species& sp) const;
+ Real get_value_exact(const Species& sp) const;
+ Integer num_molecules(const Species& sp) const;
+ Integer num_molecules_exact(const Species& sp) const;
+ Integer num_molecules(const Species& sp, const coordinate_type& c) const;
+ Integer num_molecules_exact(const Species& sp, const coordinate_type& c) const;
+ void add_molecules(const Species& sp, const Integer& num, const coordinate_type& c);
+ void remove_molecules(const Species& sp, const Integer& num, const coordinate_type& c);
+
+ Integer num_molecules(const Species& sp, const Integer3& g) const
+ {
+ return cs_->num_molecules(sp, g);
+ }
+
+ Integer num_molecules_exact(const Species& sp, const Integer3& g) const
+ {
+ return cs_->num_molecules_exact(sp, g);
+ }
+
+ void add_molecules(const Species& sp, const Integer& num, const Integer3& g)
+ {
+ add_molecules(sp, num, global2coord(g));
+ }
+
+ void remove_molecules(const Species& sp, const Integer& num, const Integer3& g)
+ {
+ remove_molecules(sp, num, global2coord(g));
+ }
+
+ std::vector<coordinate_type> list_coordinates(const Species& sp) const;
+ std::vector<coordinate_type> list_coordinates_exact(const Species& sp) const;
+
+ void add_molecules(const Species& sp, const Integer& num)
+ {
+ if (!cs_->has_species(sp))
+ {
+ reserve_pool(sp);
+ }
+
+ const boost::shared_ptr<PoolBase>& pool = get_pool(sp);
+ if (pool->loc() == "")
+ {
+ for (Integer i(0); i < num; ++i)
+ {
+ pool->add_molecules(1, rng_->uniform_int(0, num_subvolumes() - 1));
+ }
+
+ return;
+ }
+
+ const Species st(pool->loc());
+ if (!cs_->has_structure(st))
+ {
+ throw NotFound("no space to throw-in.");
+ }
+
+ Integer i(0);
+ while (i < num)
+ {
+ const coordinate_type j(rng_->uniform_int(0, num_subvolumes() - 1));
+ if (cs_->check_structure(pool->loc(), j))
+ {
+ pool->add_molecules(1, j);
+ i++;
+ }
+ }
+ }
+
+ void add_molecules(const Species& sp, const Integer& num,
+ const boost::shared_ptr<Shape> shape)
+ {
+ if (!cs_->has_species(sp))
+ {
+ reserve_pool(sp);
+ }
+
+ const boost::shared_ptr<PoolBase>& pool = get_pool(sp);
+
+ if (pool->loc() == "")
+ {
+ for (Integer i(0); i < num; ++i)
+ {
+ const Real3 pos(shape->draw_position(rng_));
+ const coordinate_type& coord(
+ cs_->global2coord(cs_->position2global(pos)));
+ pool->add_molecules(1, coord);
+ }
+
+ return;
+ }
+
+ const Species st(pool->loc());
+ if (!cs_->has_structure(st))
+ {
+ throw NotFound("no space to throw-in.");
+ }
+
+ Integer i(0);
+ while (i < num)
+ {
+ const Real3 pos(shape->draw_position(rng_));
+ const Integer3 g(cs_->position2global(pos));
+ const coordinate_type j(cs_->global2coord(g));
+ if (cs_->check_structure(pool->loc(), j))
+ {
+ pool->add_molecules(1, j);
+ i++;
+ }
+ }
+ }
+
+ void remove_molecules(const Species& sp, const Integer& num)
+ {
+ std::vector<Integer> a(num_subvolumes());
+ for (coordinate_type c(0); c < num_subvolumes(); ++c)
+ {
+ a[c] = num_molecules_exact(sp, c);
+ }
+
+ Integer num_tot(std::accumulate(a.begin(), a.end(), 0));
+ if (num_tot < num)
+ {
+ std::ostringstream message;
+ message << "The number of molecules cannot be negative. [" << sp.serial() << "]";
+ throw std::invalid_argument(message.str());
+ }
+
+ for (Integer i(0); i < num; ++i)
+ {
+ const Integer rnd1(rng_->uniform_int(0, num_tot - 1));
+ Integer acct(0);
+ for (coordinate_type c(0); c < num_subvolumes(); ++c)
+ {
+ acct += a[c];
+ if (acct > rnd1)
+ {
+ remove_molecules(sp, 1, c);
+ a[c] -= 1;
+ --num_tot;
+ break;
+ }
+ }
+ }
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool> new_particle(const Particle& p)
+ {
+ add_molecules(p.species(), 1, position2coordinate(p.position()));
+ return std::make_pair(std::make_pair(ParticleID(), p), true);
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool> new_particle(
+ const Species& sp, const Real3& pos)
+ {
+ add_molecules(sp, 1, position2coordinate(pos));
+ const boost::shared_ptr<PoolBase>& pool = get_pool(sp);
+ return std::make_pair(
+ std::make_pair(ParticleID(), Particle(sp, pos, 0.0, pool->D())), true);
+ }
+
+ void add_structure(const Species& sp, const boost::shared_ptr<const Shape>& shape);
+ bool on_structure(const Species& sp, const coordinate_type& coord) const;
+
+ bool has_structure(const Species& sp) const
+ {
+ return cs_->has_structure(sp);
+ }
+
+ Real get_occupancy(const Species& sp, const coordinate_type& coord) const
+ {
+ return cs_->get_occupancy(sp, coord);
+ }
+
+ Real get_occupancy(const Species& sp, const Integer3& g) const
+ {
+ return cs_->get_occupancy(sp, g);
+ }
+
+ // Shape::dimension_kind get_dimension(const Species& sp) const
+ // {
+ // return cs_->get_dimension(sp);
+ // }
+
+ inline bool on_structure(const Species& sp, const Integer3& g) const
+ {
+ return on_structure(sp, global2coord(g));
+ }
+
+ bool check_structure(const Species& sp, const Integer3& g) const
+ {
+ return cs_->check_structure(sp, g);
+ }
+
+ bool check_structure(const Species::serial_type& serial, const coordinate_type& coord) const
+ {
+ return cs_->check_structure(serial, coord);
+ }
+
+ Real get_volume(const Species& sp) const;
+
+ bool has_species(const Species& sp) const
+ {
+ return cs_->has_species(sp);
+ }
+
+ const std::vector<Species>& species() const;
+ std::vector<Species> list_species() const;
+
+ std::vector<std::pair<ParticleID, Particle> > list_particles() const;
+ std::vector<std::pair<ParticleID, Particle> > list_particles_exact(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Particle> > list_particles(const Species& sp) const;
+
+ const boost::shared_ptr<PoolBase>& get_pool(const Species& sp) const
+ {
+ return cs_->get_pool(sp);
+ }
+
+ const boost::shared_ptr<PoolBase> reserve_pool(const Species& sp)
+ {
+ const molecule_info_type minfo(get_molecule_info(sp));
+ return cs_->reserve_pool(sp, minfo.D, minfo.loc);
+ }
+
+private:
+
+ boost::scoped_ptr<SubvolumeSpace> cs_;
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+
+ boost::weak_ptr<Model> model_;
+};
+
+} // meso
+
+} // ecell4
+
+#endif /* __ECELL4_MESO_MESOSCOPIC_WORLD_HPP */
diff --git a/ecell4/meso/samples/CMakeLists.txt b/ecell4/meso/samples/CMakeLists.txt
new file mode 100644
index 0000000..81bfd52
--- /dev/null
+++ b/ecell4/meso/samples/CMakeLists.txt
@@ -0,0 +1,2 @@
+add_executable(simple-meso simple-meso.cpp)
+target_link_libraries(simple-meso ecell4-meso)
diff --git a/ecell4/meso/samples/simple-meso.cpp b/ecell4/meso/samples/simple-meso.cpp
new file mode 100644
index 0000000..3e47e40
--- /dev/null
+++ b/ecell4/meso/samples/simple-meso.cpp
@@ -0,0 +1,57 @@
+#include <iostream>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+#include <ecell4/core/Sphere.hpp>
+
+#include <ecell4/meso/MesoscopicWorld.hpp>
+#include <ecell4/meso/MesoscopicSimulator.hpp>
+typedef ecell4::meso::MesoscopicWorld world_type;
+typedef ecell4::meso::MesoscopicSimulator simulator_type;
+
+
+namespace ecell4
+{
+
+void run()
+{
+ const Real L(10);
+ const Real L_2(L * 0.5);
+ const Real3 edge_lengths(L, L, L);
+ const Integer3 matrix_sizes(30, 30, 30);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(Species("A", "0.0025", "1", "C"));
+
+ boost::shared_ptr<RandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ rng->seed(0);
+ // rng->seed(time(NULL));
+
+ boost::shared_ptr<world_type> world(
+ new world_type(edge_lengths, matrix_sizes, rng));
+ world->bind_to(model);
+
+ world->add_structure(
+ Species("C"),
+ boost::shared_ptr<const Shape>(
+ new Sphere(Real3(L_2, L_2, L_2), L_2 * 0.8)));
+
+ world->add_molecules(Species("A"), 1800);
+
+ simulator_type sim(model, world);
+ sim.run(1.0);
+}
+
+} // ecell4
+
+/**
+ * main function
+ */
+int main(int argc, char** argv)
+{
+ ecell4::run();
+}
diff --git a/ecell4/meso/tests/CMakeLists.txt b/ecell4/meso/tests/CMakeLists.txt
new file mode 100644
index 0000000..1334ff7
--- /dev/null
+++ b/ecell4/meso/tests/CMakeLists.txt
@@ -0,0 +1,16 @@
+set(TEST_NAMES
+ MesoscopicSimulator_test)
+
+set(test_library_dependencies)
+find_library(BOOST_UNITTEST_FRAMEWORK_LIBRARY boost_unit_test_framework)
+if (BOOST_UNITTEST_FRAMEWORK_LIBRARY)
+ add_definitions(-DBOOST_TEST_DYN_LINK)
+ add_definitions(-DUNITTEST_FRAMEWORK_LIBRARY_EXIST)
+ set(test_library_dependencies boost_unit_test_framework)
+endif()
+
+foreach(TEST_NAME ${TEST_NAMES})
+ add_executable(${TEST_NAME} ${TEST_NAME}.cpp)
+ target_link_libraries(${TEST_NAME} ecell4-meso ${test_library_dependencies})
+ add_test(NAME ${TEST_NAME} COMMAND ${TEST_NAME})
+endforeach(TEST_NAME)
diff --git a/ecell4/meso/tests/MesoscopicSimulator_test.cpp b/ecell4/meso/tests/MesoscopicSimulator_test.cpp
new file mode 100644
index 0000000..a6c227a
--- /dev/null
+++ b/ecell4/meso/tests/MesoscopicSimulator_test.cpp
@@ -0,0 +1,51 @@
+#define BOOST_TEST_MODULE "MesoscopicSimulator_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+
+#include <ecell4/meso/MesoscopicWorld.cpp>
+#include <ecell4/meso/MesoscopicSimulator.hpp>
+
+using namespace ecell4;
+using namespace ecell4::meso;
+
+BOOST_AUTO_TEST_CASE(MesoscopicSimulator_test_step)
+{
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ Species sp1("A");
+ Species sp2("B");
+ ReactionRule rr1;
+ rr1.set_k(5.0);
+ rr1.add_reactant(sp1);
+ rr1.add_product(sp2);
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_reaction_rule(rr1);
+
+ const Real L(1.0);
+ const Real3 edge_lengths(L, L, L);
+ boost::shared_ptr<RandomNumberGenerator> rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<MesoscopicWorld> world(
+ new MesoscopicWorld(edge_lengths, Integer3(2, 3, 4), rng));
+
+ world->add_molecules(sp1, 10, 0);
+ world->add_molecules(sp2, 10, 23);
+
+ MesoscopicSimulator sim(model, world);
+
+ // sim.set_t(0.0);
+ sim.step();
+
+ BOOST_CHECK(0 < sim.t());
+ BOOST_CHECK(sim.t() < inf);
+ BOOST_CHECK(world->num_molecules(sp1, 0) == 9);
+ BOOST_CHECK(world->num_molecules(sp2, 0) == 1);
+}
diff --git a/ecell4/ode/CMakeLists.txt b/ecell4/ode/CMakeLists.txt
new file mode 100644
index 0000000..705fdc2
--- /dev/null
+++ b/ecell4/ode/CMakeLists.txt
@@ -0,0 +1,20 @@
+if (NO_SHARED)
+ return()
+endif()
+
+set(CPP_FILES
+ ODEWorld.cpp ODENetworkModel.cpp ODEReactionRule.cpp ODESimulator.cpp ODERatelaw.cpp)
+
+set(HPP_FILES
+ ODEWorld.hpp ODEFactory.hpp ODEReactionRule.hpp ODERatelaw.hpp ODENetworkModel.hpp ODESimulator.hpp ODEFactory.hpp)
+
+add_library(ecell4-ode SHARED ${CPP_FILES} ${HPP_FILES})
+target_link_libraries(ecell4-ode ecell4-core)
+
+set(ECELL4_SHARED_DIRS ${CMAKE_CURRENT_BINARY_DIR}:${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+
+add_subdirectory(tests)
+add_subdirectory(samples)
+
+install(TARGETS ecell4-ode DESTINATION lib)
+install(FILES ${HPP_FILES} DESTINATION "include/ecell4/ode")
diff --git a/ecell4/ode/ODEFactory.hpp b/ecell4/ode/ODEFactory.hpp
new file mode 100644
index 0000000..0d4d0f1
--- /dev/null
+++ b/ecell4/ode/ODEFactory.hpp
@@ -0,0 +1,160 @@
+#ifndef __ECELL4_ODE_ODE_FACTORY2_HPP
+#define __ECELL4_ODE_ODE_FACTORY2_HPP
+
+#include <ecell4/core/SimulatorFactory.hpp>
+#include <ecell4/core/extras.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+#include "ODEWorld.hpp"
+#include "ODESimulator.hpp"
+
+
+namespace ecell4
+{
+
+namespace ode
+{
+
+class ODEFactory:
+ public SimulatorFactory<ODEWorld, ODESimulator>
+{
+public:
+
+ typedef SimulatorFactory<ODEWorld, ODESimulator> base_type;
+
+public:
+
+ ODEFactory(const ODESolverType solver_type = default_solver_type(), const Real dt = default_dt(),
+ const Real abs_tol = default_abs_tol(), const Real rel_tol = default_rel_tol())
+ : base_type(), solver_type_(solver_type), dt_(dt), abs_tol_(abs_tol), rel_tol_(rel_tol)
+ {
+ ; // do nothing
+ }
+
+ virtual ~ODEFactory()
+ {
+ ; // do nothing
+ }
+
+ static inline const ODESolverType default_solver_type()
+ {
+ return ROSENBROCK4_CONTROLLER;
+ }
+
+ static inline const Real default_dt()
+ {
+ return inf;
+ }
+
+ static inline const Real default_abs_tol()
+ {
+ return 0.0;
+ }
+
+ static inline const Real default_rel_tol()
+ {
+ return 0.0;
+ }
+
+ ODEFactory& rng(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return (*this); //XXX: Just for the compatibility
+ }
+
+ inline ODEFactory* rng_ptr(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return &(this->rng(rng)); //XXX: == this
+ }
+
+ virtual ODEWorld* create_world(const std::string filename) const
+ {
+ return new ODEWorld(filename);
+ }
+
+ virtual ODEWorld* create_world(
+ const Real3& edge_lengths = Real3(1, 1, 1)) const
+ {
+ return new ODEWorld(edge_lengths);
+ }
+
+ virtual ODEWorld* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ throw NotSupported("not supported.");
+ }
+
+ ODESimulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ ODESimulator* sim = new ODESimulator(model, world, solver_type_);
+ sim->set_dt(dt_);
+
+ if (abs_tol_ > 0)
+ {
+ sim->set_absolute_tolerance(abs_tol_);
+ }
+
+ if (rel_tol_ > 0)
+ {
+ sim->set_relative_tolerance(rel_tol_);
+ }
+ return sim;
+ }
+
+ virtual ODESimulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const
+ {
+ ODESimulator* sim = new ODESimulator(world, solver_type_);
+ sim->set_dt(dt_);
+
+ if (abs_tol_ > 0)
+ {
+ sim->set_absolute_tolerance(abs_tol_);
+ }
+
+ if (rel_tol_ > 0)
+ {
+ sim->set_relative_tolerance(rel_tol_);
+ }
+ return sim;
+ }
+
+ // ODESimulator* create_simulator(
+ // const boost::shared_ptr<NetworkModel>& model,
+ // const boost::shared_ptr<world_type>& world) const
+ // {
+ // ODESimulator* sim = new ODESimulator(model, world, solver_type_);
+ // sim->set_dt(dt_);
+ // return sim;
+ // }
+
+ ODESimulator* create_simulator(
+ const boost::shared_ptr<ODENetworkModel>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ ODESimulator* sim = new ODESimulator(model, world, solver_type_);
+ sim->set_dt(dt_);
+
+ if (abs_tol_ > 0)
+ {
+ sim->set_absolute_tolerance(abs_tol_);
+ }
+
+ if (rel_tol_ > 0)
+ {
+ sim->set_relative_tolerance(rel_tol_);
+ }
+ return sim;
+ }
+
+protected:
+
+ ODESolverType solver_type_;
+ Real dt_, abs_tol_, rel_tol_;
+};
+
+} // ode
+
+} // ecell4
+
+#endif /* __ECELL4_ODE_ODE_FACTORY2_HPP */
diff --git a/ecell4/ode/ODENetworkModel.cpp b/ecell4/ode/ODENetworkModel.cpp
new file mode 100644
index 0000000..790874b
--- /dev/null
+++ b/ecell4/ode/ODENetworkModel.cpp
@@ -0,0 +1,62 @@
+
+#include "ODENetworkModel.hpp"
+
+#include <algorithm>
+#include <iterator>
+
+namespace ecell4
+{
+namespace ode
+{
+
+ODENetworkModel::ODENetworkModel()
+{
+ ;
+}
+
+ODENetworkModel::ODENetworkModel(const boost::shared_ptr<ecell4::Model> model)
+ :expanded_(model)
+{
+ this->convert_from_networkmodel(model);
+}
+
+void ODENetworkModel::update_model(void)
+{
+ if (this->has_network_model() == false)
+ {
+ throw IllegalState("ecell4::Model object has not been registered");
+ }
+ this->convert_from_networkmodel(this->get_networkmodel());
+}
+
+bool ODENetworkModel::convert_from_networkmodel(const boost::shared_ptr<ecell4::Model> model)
+{
+ if (!model->is_static())
+ {
+ throw NotSupported("Not supported yet. NetworkModel must be given.");
+ }
+ this->species_attributes_.clear();
+ this->species_attributes_.reserve(model->species_attributes().size());
+ std::copy(
+ model->species_attributes().begin(), model->species_attributes().end(),
+ std::back_inserter(this->species_attributes_) );
+
+ this->ode_reaction_rules_.clear();
+ const network_model_type::reaction_rule_container_type source(model->reaction_rules());
+ for(network_model_type::reaction_rule_container_type::const_iterator it(source.begin());
+ it != source.end(); it++)
+ {
+ ode_reaction_rule_type ode_rr(*it);
+ this->ode_reaction_rules_.push_back(ode_rr);
+ }
+ return true;
+}
+
+ODENetworkModel::~ODENetworkModel()
+{
+ ;
+}
+
+} // ode
+
+} // ecell4
diff --git a/ecell4/ode/ODENetworkModel.hpp b/ecell4/ode/ODENetworkModel.hpp
new file mode 100644
index 0000000..279a051
--- /dev/null
+++ b/ecell4/ode/ODENetworkModel.hpp
@@ -0,0 +1,163 @@
+#ifndef __ECELL4_ODE_ODE_NETWORK_MODEL_HPP
+#define __ECELL4_ODE_ODE_NETWORK_MODEL_HPP
+
+#include <map>
+#include <set>
+#include <algorithm>
+#include <iterator>
+
+// XXX debug;
+#include <iostream>
+
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+
+#include "ODEReactionRule.hpp"
+
+
+namespace ecell4
+{
+namespace ode
+{
+
+class ODENetworkModel
+ //: public ecell4::Model
+{
+public:
+ // derive from Core class' typedefs
+ typedef Model abstract_model_type;
+ typedef NetworkModel network_model_type;
+ typedef abstract_model_type::species_container_type species_container_type;
+
+ // this class specific typedefs.
+ typedef ODEReactionRule ode_reaction_rule_type;
+ typedef std::vector<ODEReactionRule> ode_reaction_rule_container_type;
+protected:
+ typedef std::map<Species::serial_type,
+ std::vector<ode_reaction_rule_container_type::size_type> >
+ first_order_reaction_rules_map_type;
+ typedef std::map<std::pair<Species::serial_type, Species::serial_type>,
+ std::vector<ode_reaction_rule_container_type::size_type> >
+ second_order_reaction_rules_map_type;
+public:
+ ODENetworkModel();
+ ODENetworkModel(const boost::shared_ptr<ecell4::Model> model);
+ ~ODENetworkModel();
+
+ void update_model();
+ bool has_network_model() const
+ {
+ return !(this->expanded_.expired());
+ }
+
+ const std::vector<Species> list_species() const
+ {
+ std::vector<Species> retval;
+ const ode_reaction_rule_container_type &rrs(ode_reaction_rules());
+ for(ode_reaction_rule_container_type::const_iterator i(rrs.begin());
+ i != rrs.end(); i++)
+ {
+ const ODEReactionRule::reactant_container_type &reactants((*i).reactants());
+ const ODEReactionRule::product_container_type &products((*i).products());
+ std::copy(reactants.begin(), reactants.end(), std::back_inserter(retval));
+ std::copy(products.begin(), products.end(), std::back_inserter(retval));
+ }
+ std::sort(retval.begin(), retval.end());
+ retval.erase(std::unique(retval.begin(), retval.end()), retval.end());
+ return retval;
+ }
+ boost::shared_ptr<Model> get_networkmodel() const
+ {
+ return this->expanded_.lock();
+ }
+
+ const ode_reaction_rule_container_type& ode_reaction_rules() const
+ {
+ return ode_reaction_rules_;
+ }
+ inline const ode_reaction_rule_container_type& reaction_rules() const
+ {
+ return ode_reaction_rules();
+ }
+ const species_container_type& species_attributes() const
+ {
+ return species_attributes_;
+ }
+ const Integer num_reaction_rules() const
+ {
+ return ode_reaction_rules_.size();
+ }
+
+ void dump_reactions() const
+ {
+ for(ode_reaction_rule_container_type::const_iterator it(ode_reaction_rules_.begin());
+ it != ode_reaction_rules_.end(); it++)
+ {
+ std::cout << it->as_string() << std::endl;
+ }
+ }
+ void add_reaction_rule(ODEReactionRule ode_rr)
+ {
+ this->ode_reaction_rules_.push_back(ode_rr);
+ }
+ void add_reaction_rule(ReactionRule ode_rr)
+ {
+ this->ode_reaction_rules_.push_back(ODEReactionRule(ode_rr));
+ }
+
+ void add_reaction_rules(const std::vector<ODEReactionRule>& rrs)
+ {
+ for (std::vector<ODEReactionRule>::const_iterator i(rrs.begin());
+ i != rrs.end(); ++i)
+ {
+ add_reaction_rule(*i);
+ }
+ }
+
+ void add_reaction_rules(const std::vector<ReactionRule>& rrs)
+ {
+ for (std::vector<ReactionRule>::const_iterator i(rrs.begin());
+ i != rrs.end(); ++i)
+ {
+ add_reaction_rule(*i);
+ }
+ }
+
+ void add_species_attribute(const Species &sp)
+ {
+ if (has_species_attribute(sp))
+ {
+ throw AlreadyExists("species already exista");
+ }
+ species_attributes_.push_back(sp);
+ }
+
+ bool has_species_attribute(const Species& sp) const
+ {
+ species_container_type::const_iterator i(
+ std::find(species_attributes_.begin(), species_attributes_.end(), sp));
+ return (i != species_attributes_.end());
+ }
+private:
+ bool convert_from_networkmodel(const boost::shared_ptr<ecell4::Model> model);
+
+protected:
+ species_container_type species_attributes_;
+ ode_reaction_rule_container_type ode_reaction_rules_;
+
+ first_order_reaction_rules_map_type first_order_reaction_rules_map_;
+ second_order_reaction_rules_map_type second_order_reaction_rules_map_;
+
+ boost::weak_ptr<Model> expanded_;
+};
+
+} // ode
+
+} // ecell4
+
+#endif
diff --git a/ecell4/ode/ODERatelaw.cpp b/ecell4/ode/ODERatelaw.cpp
new file mode 100644
index 0000000..ba84d0f
--- /dev/null
+++ b/ecell4/ode/ODERatelaw.cpp
@@ -0,0 +1,73 @@
+#include <ecell4/core/exceptions.hpp>
+
+#include <vector>
+#include <algorithm>
+#include <numeric>
+#include <cmath>
+
+#include "ODERatelaw.hpp"
+#include "ODEReactionRule.hpp"
+
+namespace ecell4
+{
+namespace ode
+{
+Real ODERatelawCppCallback::deriv_func(
+ state_container_type const &reactants_state_array,
+ state_container_type const &products_state_array,
+ Real const volume, Real const t,
+ ODEReactionRule const &rr)
+{
+ if (!is_available())
+ {
+ throw IllegalState("Callback Function has not been registerd");
+ }
+ return this->func_(reactants_state_array, products_state_array, volume, t, rr);
+}
+
+Real ODERatelawMassAction::deriv_func(
+ state_container_type const &reactants_state_array,
+ state_container_type const &products_state_array,
+ Real const volume, Real const t,
+ ODEReactionRule const &rr)
+{
+ ODEReactionRule::coefficient_container_type const reactants_coefficients(rr.reactants_coefficients());
+ Real flux(this->k_ * volume);
+ int i = 0;
+ for(state_container_type::const_iterator it(reactants_state_array.begin());
+ it != reactants_state_array.end(); it++, i++)
+ {
+ flux *= std::pow( (*it) / volume, reactants_coefficients[i]);
+ }
+ return flux;
+}
+
+Real ODERatelawCythonCallback::deriv_func(
+ state_container_type const &reactants_state_array,
+ state_container_type const &products_state_array,
+ Real const volume, Real const t,
+ ODEReactionRule const &rr)
+{
+ if (!is_available())
+ {
+ throw IllegalState("Callback Function has not been registerd");
+ }
+ ODEReactionRule rr_tempolrary(rr);
+ return this->indirect_func_(
+ this->python_func_, reactants_state_array, products_state_array,
+ volume, t, &rr_tempolrary);
+}
+
+boost::shared_ptr<ODERatelawMassAction> to_ODERatelawMassAction(boost::shared_ptr<ODERatelaw> p)
+{
+ return boost::dynamic_pointer_cast<ODERatelawMassAction>(p);
+}
+
+boost::shared_ptr<ODERatelawCythonCallback> to_ODERatelawCythonCallback(boost::shared_ptr<ODERatelaw> p)
+{
+ return boost::dynamic_pointer_cast<ODERatelawCythonCallback>(p);
+}
+
+} // ode
+
+} // ecell4
diff --git a/ecell4/ode/ODERatelaw.hpp b/ecell4/ode/ODERatelaw.hpp
new file mode 100644
index 0000000..c294c1f
--- /dev/null
+++ b/ecell4/ode/ODERatelaw.hpp
@@ -0,0 +1,281 @@
+#ifndef __ECELL4_ODE_RATELOW_HPP
+#define __ECELL4_ODE_RATELOW_HPP
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/exceptions.hpp>
+#include <boost/format.hpp>
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+#include <boost/variant.hpp>
+#include <vector>
+#include <sstream>
+#include <algorithm>
+#include <numeric>
+#include <cmath>
+
+// For Jacobi
+#include <boost/numeric/ublas/matrix.hpp>
+
+
+template <typename TInputIterator, typename T>
+T cartesian_product(TInputIterator begin, TInputIterator end, T const init)
+{
+ return std::accumulate(begin, end, init, std::multiplies<T>());
+}
+
+
+namespace ecell4
+{
+
+namespace ode
+{
+
+class ODEReactionRule;
+
+class ODERatelaw
+{
+public:
+
+ // The order of the species must be the same as
+ // reactants' container of ReactionRule object.
+ //
+ // state_container_type must be resized when called
+ // jacobi_func and deriv_func.
+ typedef std::vector<Real> state_container_type;
+ typedef boost::numeric::ublas::matrix<double> matrix_type;
+
+public:
+
+ virtual bool is_available() const = 0;
+
+ virtual Real deriv_func(
+ state_container_type const &reactants_state_array,
+ state_container_type const &products_state_array,
+ Real const volume, Real const t,
+ ODEReactionRule const &reaction) = 0;
+
+ virtual std::string as_string() const
+ {
+ return "nan";
+ }
+private:
+
+};
+
+class ODERatelawCppCallback
+ : public ODERatelaw
+{
+public:
+ /** Function object to calculate ratelaw called by C++
+ * This class must not be exposed to Cython interface.
+ */
+
+ // reactants_state, products_state, volume
+ typedef double (*ODERatelaw_Callback)(
+ state_container_type const &, state_container_type const &,
+ double const volume, double const time, ODEReactionRule const &reaction);
+
+public:
+
+ ODERatelawCppCallback(ODERatelaw_Callback func)
+ : func_(func), h_(1.0e-8)
+ {
+ ;
+ }
+
+ ODERatelawCppCallback()
+ : func_(0), h_(1.0e-8)
+ {
+ ;
+ }
+
+ virtual ~ODERatelawCppCallback()
+ {
+ ;
+ }
+
+ virtual bool is_available() const
+ {
+ return this->func_ != 0;
+ }
+
+ virtual Real deriv_func(
+ state_container_type const &reactants_state_array,
+ state_container_type const &products_state_array,
+ Real const volume, Real const t, ODEReactionRule const &rr);
+
+ ODERatelaw_Callback get_callback() const
+ {
+ return this->func_;
+ }
+
+ ODERatelaw_Callback set_callback(ODERatelaw_Callback new_func)
+ {
+ if (new_func == 0)
+ {
+ throw std::invalid_argument("ODERatelaw Callback must not be 0");
+ }
+ ODERatelaw_Callback prev = get_callback();
+ this->func_ = new_func;
+ return prev;
+ }
+
+private:
+
+ ODERatelaw_Callback func_;
+ Real h_;
+};
+
+class ODERatelawCythonCallback
+ : public ODERatelaw
+{
+public:
+ /** Function object to calculate ratelaw called by Cython
+ * This class must not be used from C++ users' code.
+ */
+
+ // reactants_state, products_state, volume
+ // typedef double (*ODERatelaw_Callback)(
+ // state_container_type const &, state_container_type const &, double const);
+ typedef void* Python_CallbackFunctype;
+ typedef double (*Stepladder_Functype)(
+ Python_CallbackFunctype,
+ state_container_type, state_container_type,
+ Real volume, Real t, ODEReactionRule *rr);
+ typedef void (*OperateRef_Functype)(void *);
+public:
+
+ ODERatelawCythonCallback(Stepladder_Functype indirect_func, void* pyfunc,
+ OperateRef_Functype inc_ref, OperateRef_Functype dec_ref,
+ const std::string name = "nan")
+ : indirect_func_(indirect_func), python_func_(pyfunc), h_(1.0e-8), inc_ref_(inc_ref), dec_ref_(dec_ref), funcname_(name)
+ {
+ this->inc_ref_(pyfunc);
+ }
+
+ ODERatelawCythonCallback()
+ : indirect_func_(0), python_func_(0), h_(1.0e-8), funcname_("nan") {;}
+
+ virtual ~ODERatelawCythonCallback(){
+ this->dec_ref_(this->python_func_);
+ }
+
+ virtual bool is_available() const
+ {
+ return (this->indirect_func_ != 0 && this->python_func_ != 0);
+ }
+
+ virtual Real deriv_func(
+ state_container_type const &reactants_state_array,
+ state_container_type const &products_state_array,
+ Real const volume, Real const t,
+ ODEReactionRule const &rr);
+
+ void set_callback_pyfunc(Python_CallbackFunctype new_func)
+ {
+ if (new_func == 0)
+ {
+ throw std::invalid_argument("ODERatelaw Callback must not be 0");
+ }
+ this->dec_ref_(this->python_func_);
+ this->python_func_ = new_func;
+ this->inc_ref_(this->python_func_);
+ }
+
+ Python_CallbackFunctype get_callback_pyfunc() const
+ {
+ return this->python_func_;
+ }
+
+ void set_name(const std::string& name)
+ {
+ funcname_ = name;
+ }
+
+ virtual std::string as_string() const
+ {
+ return funcname_;
+ }
+
+protected:
+ void inc_ref(Python_CallbackFunctype python_func)
+ {
+ if (this->inc_ref_ == NULL)
+ {
+ throw IllegalState("Functions to Operate python reference counts are not registered");
+ }
+ this->inc_ref_( (void*) python_func );
+ }
+ void dec_ref(Python_CallbackFunctype python_func)
+ {
+ if (this->dec_ref_ == NULL)
+ {
+ throw IllegalState("Functions to Operate python reference counts are not registered");
+ }
+ this->dec_ref_( (void*) python_func );
+ }
+
+private:
+
+ Stepladder_Functype indirect_func_;
+ Python_CallbackFunctype python_func_;
+ Real h_;
+ OperateRef_Functype inc_ref_, dec_ref_;
+ std::string funcname_;
+};
+
+class ODERatelawMassAction
+ : public ODERatelaw
+{
+public:
+
+ ODERatelawMassAction(Real k = 0.0)
+ : k_(k)
+ {
+ ;
+ }
+
+ virtual ~ODERatelawMassAction()
+ {
+ ;
+ }
+
+ virtual bool is_available() const
+ {
+ return true; // always true
+ }
+
+ virtual Real deriv_func(
+ state_container_type const &reactants_state_array,
+ state_container_type const &products_state_array,
+ Real const volume, Real const t, ODEReactionRule const &rr);
+
+ void set_k(Real k)
+ {
+ this->k_ = k;
+ }
+
+ Real get_k() const
+ {
+ return this->k_;
+ }
+
+ virtual std::string as_string() const
+ {
+ return (boost::format("%g") % this->k_).str();
+ }
+
+private:
+
+ Real k_;
+};
+
+boost::shared_ptr<ODERatelawMassAction> to_ODERatelawMassAction(boost::shared_ptr<ODERatelaw> p);
+
+boost::shared_ptr<ODERatelawCythonCallback> to_ODERatelawCythonCallback(boost::shared_ptr<ODERatelaw> p);
+
+} // ode
+
+} // ecell4
+
+#endif //__ECELL4_ODE_RATELOW_HPP
diff --git a/ecell4/ode/ODEReactionRule.cpp b/ecell4/ode/ODEReactionRule.cpp
new file mode 100644
index 0000000..d822230
--- /dev/null
+++ b/ecell4/ode/ODEReactionRule.cpp
@@ -0,0 +1,75 @@
+
+#include "ODEReactionRule.hpp"
+#include <sstream>
+#include <boost/format.hpp>
+
+namespace ecell4
+{
+
+namespace ode
+{
+
+const std::string ODEReactionRule::as_string() const
+{
+ std::stringstream ss_left_side, ss_right_side, ss_k_side;
+
+ bool first = true;
+ for (reaction_leftside_container_type::const_iterator it(reactants_.begin());
+ it != reactants_.end(); it++)
+ {
+ if (!first)
+ {
+ ss_left_side << "+";
+ }
+ else
+ {
+ first = false;
+ }
+
+ if (it->first == 1)
+ {
+ ss_left_side << boost::format("%s") % it->second.serial();
+ }
+ else
+ {
+ ss_left_side << boost::format("%g*%s") % it->first % it->second.serial();
+ }
+ }
+
+ first = true;
+ for (reaction_rightside_container_type::const_iterator it(products_.begin());
+ it != products_.end(); it++)
+ {
+ if (!first)
+ {
+ ss_right_side << "+";
+ }
+ else
+ {
+ first = false;
+ }
+
+ if (it->first == 1)
+ {
+ ss_right_side << boost::format("%s") % it->second.serial();
+ }
+ else
+ {
+ ss_right_side << boost::format("%g*%s") % it->first % it->second.serial();
+ }
+ }
+
+ if (!this->has_ratelaw())
+ {
+ ss_k_side << "nan";
+ }
+ else
+ {
+ ss_k_side << this->ratelaw_->as_string();
+ }
+ return (boost::format("%s>%s|%g") % ss_left_side.str() % ss_right_side.str() % ss_k_side.str()).str();
+}
+
+} // ode
+
+} // ecell4
diff --git a/ecell4/ode/ODEReactionRule.hpp b/ecell4/ode/ODEReactionRule.hpp
new file mode 100644
index 0000000..756f3bd
--- /dev/null
+++ b/ecell4/ode/ODEReactionRule.hpp
@@ -0,0 +1,276 @@
+#ifndef __ECELL4_ODE_REACTION_RULE_HPP
+#define __ECELL4_ODE_REACTION_RULE_HPP
+
+// #include <set>
+#include <stdexcept>
+#include <map>
+#include <vector>
+
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/Species.hpp>
+//#include <ecell4/core/Ratelaw.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include "ODERatelaw.hpp"
+
+
+namespace ecell4
+{
+
+namespace ode
+{
+
+class ODEReactionRule
+{
+public:
+
+ /**
+ * a type of the container of reactants
+ * std::multiset allows multiple keys with equal values,
+ * but looses the original order at the registration.
+ * when changing this type into the ordered one,
+ * please modify NetworkModel too.
+ */
+ // To be compatible with ReactionRule of core.
+ typedef std::vector<Species> reactant_container_type;
+ typedef std::vector<Species> product_container_type;
+
+ typedef std::vector<Real> coefficient_container_type;
+
+ typedef std::vector<std::pair<Real, Species> > reaction_leftside_container_type;
+ typedef std::vector<std::pair<Real, Species> > reaction_rightside_container_type;
+
+public:
+
+ ODEReactionRule()
+ : reactants_(), products_()
+ {
+ this->set_k(0.0);
+ }
+ ODEReactionRule(const ODEReactionRule &rr)
+ : reactants_(rr.reactants_), products_(rr.products_)
+ {
+ if(rr.has_ratelaw())
+ {
+ this->set_ratelaw(rr.get_ratelaw());
+ }
+ else
+ {
+ this->set_k(0.0);
+ }
+ }
+
+ ODEReactionRule(
+ const reaction_leftside_container_type& reactants,
+ const reaction_rightside_container_type& products,
+ const Real &k = 0.0)
+ : reactants_(reactants), products_(products)
+ {
+ this->set_k(k);
+ }
+
+ ODEReactionRule(const ecell4::ReactionRule& rr)
+ {
+ // This constructor is for compatibility with ReactionRule defined in core-module.
+ for(reactant_container_type::const_iterator it(rr.reactants().begin());
+ it != rr.reactants().end(); it++)
+ {
+ this->add_reactant(*it, 1.0);
+ }
+ for(product_container_type::const_iterator it(rr.products().begin());
+ it != rr.products().end(); it++)
+ {
+ this->add_product(*it, 1.0);
+ }
+ this->set_k( rr.k() );
+ }
+
+ ODEReactionRule(
+ const reactant_container_type& reactants,
+ const product_container_type& products,
+ const Real& k = 0.0)
+ {
+ // This constructor is for compatibility with ReactionRule defined in core-module.
+ for(reactant_container_type::const_iterator it(reactants.begin());
+ it != reactants.end(); it++)
+ {
+ this->add_reactant(*it, 1.0);
+ }
+ for(product_container_type::const_iterator it(products.begin());
+ it != products.end(); it++)
+ {
+ this->add_product(*it, 1.0);
+ }
+ this->set_k(k);
+ }
+
+ Real k() const
+ {
+ if (!(this->has_ratelaw()))
+ {
+ // throw IllegalState("ODERatelaw has not been set");
+ std::cerr << "WARN: no ODERatelaw is bound." << std::endl;
+ return 0.0;
+ }
+ boost::shared_ptr<ODERatelawMassAction> ratelaw_massaction =
+ boost::dynamic_pointer_cast<ODERatelawMassAction>(this->get_ratelaw());
+ if(ratelaw_massaction == 0)
+ {
+ // throw IllegalState("Another type of ODERatelaw object has been set");
+ std::cerr << "WARN: ODERatelaw bound cannot provide k." << std::endl;
+ return 0.0;
+ }
+ return ratelaw_massaction->get_k();
+ }
+
+ const reactant_container_type reactants() const
+ {
+ reactant_container_type result;
+ for(reaction_leftside_container_type::const_iterator it(reactants_.begin() );
+ it != reactants_.end(); it++)
+ {
+ result.push_back(it->second);
+ }
+ return result;
+ }
+ const coefficient_container_type reactants_coefficients() const
+ {
+ coefficient_container_type result;
+ for(reaction_leftside_container_type::const_iterator it(reactants_.begin());
+ it != reactants_.end(); it++)
+ {
+ result.push_back(it->first);
+ }
+ return result;
+ }
+
+ const product_container_type products() const
+ {
+ product_container_type result;
+ for(reaction_rightside_container_type::const_iterator it(products_.begin() );
+ it != products_.end(); it++)
+ {
+ result.push_back(it->second);
+ }
+ return result;
+ }
+ const coefficient_container_type products_coefficients() const
+ {
+ coefficient_container_type result;
+ for(reaction_rightside_container_type::const_iterator it(products_.begin());
+ it != products_.end(); it++)
+ {
+ result.push_back(it->first);
+ }
+ return result;
+ }
+
+ void set_k(const Real& k)
+ {
+ if (k < 0)
+ {
+ throw std::invalid_argument("a kinetic rate must be positive.");
+ }
+ boost::shared_ptr<ODERatelawMassAction> ratelaw(new ODERatelawMassAction(k));
+ this->set_ratelaw(ratelaw);
+ }
+
+ void add_reactant(const Species& sp, Real coefficient = 1.0)
+ {
+ this->reactants_.push_back(std::pair<Real, Species>(coefficient, sp));
+ }
+
+ void set_reactant_coefficient(const std::size_t num, const Real new_coeff)
+ {
+ this->reactants_[num].first = new_coeff;
+ }
+
+
+ void add_product(const Species& sp, Real coefficient = 1.0)
+ {
+ this->products_.push_back(std::pair<Real, Species>(coefficient, sp));
+ }
+
+ void set_product_coefficient(const std::size_t num, const Real new_coeff)
+ {
+ this->products_[num].first = new_coeff;
+ }
+
+ const std::string as_string() const;
+ //Integer count(const reactant_container_type& reactants) const;
+ //std::vector<ReactionRule> generate(const reactant_container_type& reactants) const;
+
+ /** Ratelaw related functions.
+ */
+
+ void set_ratelaw(const boost::shared_ptr<ODERatelaw> ratelaw)
+ {
+ this->ratelaw_ = ratelaw;
+ }
+
+ boost::shared_ptr<ODERatelaw> get_ratelaw() const
+ {
+ return this->ratelaw_;
+ }
+
+ bool has_ratelaw() const
+ {
+ // return !(this->ratelaw_.use_count() == 0);
+ return (ratelaw_.get() != 0);
+ }
+ bool is_massaction() const
+ {
+ boost::shared_ptr<ODERatelawMassAction> ratelaw_massaction =
+ boost::dynamic_pointer_cast<ODERatelawMassAction>(this->get_ratelaw());
+ if(ratelaw_massaction == 0)
+ {
+ return false;
+ }
+ else
+ {
+ return true;
+ }
+ }
+
+
+protected:
+
+ // Real k_;
+ // reactant_container_type reactants_;
+ // product_container_type products_;
+ reaction_leftside_container_type reactants_;
+ reaction_rightside_container_type products_;
+
+ boost::shared_ptr<ODERatelaw> ratelaw_;
+};
+
+#if 0
+inline bool operator<(const ReactionRule& lhs, const ReactionRule& rhs)
+{
+ if (lhs.reactants() < rhs.reactants())
+ {
+ return true;
+ }
+ else if (lhs.reactants() > rhs.reactants())
+ {
+ return false;
+ }
+ return (lhs.products() < rhs.products());
+}
+
+inline bool operator==(const ReactionRule& lhs, const ReactionRule& rhs)
+{
+ return ((lhs.reactants() == rhs.reactants())
+ && (lhs.products() == rhs.products()));
+}
+
+inline bool operator!=(const ReactionRule& lhs, const ReactionRule& rhs)
+{
+ return !(lhs == rhs);
+}
+#endif
+
+} // ode
+
+} // ecell4
+
+#endif /* __ECELL4_ODE_REACTION_RULE_HPP */
diff --git a/ecell4/ode/ODESimulator.cpp b/ecell4/ode/ODESimulator.cpp
new file mode 100644
index 0000000..f0a15b2
--- /dev/null
+++ b/ecell4/ode/ODESimulator.cpp
@@ -0,0 +1,154 @@
+#include "ODESimulator.hpp"
+
+#include <boost/numeric/odeint.hpp>
+#include <algorithm>
+
+namespace odeint = boost::numeric::odeint;
+
+namespace ecell4
+{
+
+namespace ode
+{
+std::pair<ODESimulator::deriv_func, ODESimulator::jacobi_func>
+ODESimulator::generate_system() const
+{
+ const std::vector<Species> species(world_->list_species());
+ const ODENetworkModel::ode_reaction_rule_container_type& ode_reaction_rules(model_->ode_reaction_rules());
+ typedef utils::get_mapper_mf<
+ Species, state_type::size_type>::type species_map_type;
+
+ species_map_type index_map;
+ state_type::size_type i(0);
+ for(std::vector<Species>::const_iterator it(species.begin());
+ it != species.end(); it++)
+ {
+ index_map[*it] = i;
+ i++;
+ }
+ std::vector<reaction_type> reactions;
+ reactions.reserve(ode_reaction_rules.size());
+ for(ODENetworkModel::ode_reaction_rule_container_type::const_iterator
+ i(ode_reaction_rules.begin()); i != ode_reaction_rules.end(); i++)
+ {
+ const ODEReactionRule::reactant_container_type reactants(i->reactants());
+ const ODEReactionRule::product_container_type products(i->products());
+ reaction_type r;
+ r.raw = &(*i);
+ // r.k = i->k();
+ r.reactants.reserve(reactants.size());
+ r.products.reserve(products.size());
+ if (i->has_ratelaw())
+ {
+ r.ratelaw = i->get_ratelaw();
+ }
+ for(ODEReactionRule::reactant_container_type::const_iterator j(reactants.begin());
+ j != reactants.end(); j++)
+ {
+ r.reactants.push_back(index_map[*j]);
+ }
+
+ {
+ coefficient_container_type reactants_coeff = i->reactants_coefficients();
+ std::copy(reactants_coeff.begin(), reactants_coeff.end(), std::back_inserter(r.reactant_coefficients));
+ }
+ for(ODEReactionRule::product_container_type::const_iterator j(products.begin());
+ j != products.end(); j++)
+ {
+ r.products.push_back(index_map[*j]);
+ }
+
+ {
+ coefficient_container_type products_coeff = i->products_coefficients();
+ std::copy(products_coeff.begin(), products_coeff.end(), std::back_inserter(r.product_coefficients));
+ }
+
+ reactions.push_back(r);
+ }
+ return std::make_pair(
+ deriv_func(reactions, world_->volume()),
+ jacobi_func(reactions, world_->volume()));
+}
+
+bool ODESimulator::step(const Real &upto)
+{
+ if (upto <= t())
+ {
+ return false;
+ }
+ const Real dt(std::min(dt_, upto - t()));
+
+ const Real ntime(std::min(upto, t() + dt_));
+
+ //initialize();
+ const std::vector<Species> species(world_->list_species());
+
+ state_type x(species.size());
+ state_type::size_type i(0);
+ for(ODENetworkModel::species_container_type::const_iterator it(species.begin());
+ it != species.end(); it++)
+ {
+ x[i] = static_cast<double>(world_->get_value_exact(*it));
+ i++;
+ }
+ std::pair<deriv_func, jacobi_func> system(generate_system());
+ StateAndTimeBackInserter::state_container_type x_vec;
+ StateAndTimeBackInserter::time_container_type times;
+
+ size_t steps;
+ switch (this->solver_type_) {
+ case ecell4::ode::RUNGE_KUTTA_CASH_KARP54:
+ {
+ /* This solver doesn't need the jacobian */
+ typedef odeint::runge_kutta_cash_karp54<state_type> error_stepper_type;
+ steps = (
+ odeint::integrate_adaptive(
+ odeint::make_controlled<error_stepper_type>(abs_tol_, rel_tol_),
+ system.first, x, t(), ntime, dt,
+ StateAndTimeBackInserter(x_vec, times)));
+ }
+ break;
+ case ecell4::ode::ROSENBROCK4_CONTROLLER:
+ {
+ typedef odeint::rosenbrock4<state_type::value_type> error_stepper_type;
+ steps = (
+ odeint::integrate_adaptive(
+ odeint::make_controlled<error_stepper_type>(abs_tol_, rel_tol_),
+ system, x, t(), ntime, dt,
+ StateAndTimeBackInserter(x_vec, times)));
+ }
+ break;
+ case ecell4::ode::EULER:
+ {
+ typedef odeint::euler<state_type> stepper_type;
+ steps = (
+ odeint::integrate_const(
+ stepper_type(), system.first, x, t(), ntime, dt,
+ StateAndTimeBackInserter(x_vec, times)));
+ }
+ break;
+ default:
+ throw IllegalState("Solver is not specified\n");
+ };
+
+ // const double a_x(1.0), a_dxdt(1.0);
+ // const size_t steps(
+ // odeint::integrate_adaptive(
+ // controlled_stepper, system, x, t(), upto, dt_,
+ // StateAndTimeBackInserter(x_vec, times)));
+ {
+ state_type::size_type i(0);
+ for(ODENetworkModel::species_container_type::const_iterator
+ it(species.begin()); it != species.end(); it++)
+ {
+ world_->set_value(*it, static_cast<Real>(x_vec[steps](i)));
+ i++;
+ }
+ }
+ set_t(ntime);
+ num_steps_++;
+ return (ntime < upto);
+}
+
+} // ode
+} // ecell4
diff --git a/ecell4/ode/ODESimulator.hpp b/ecell4/ode/ODESimulator.hpp
new file mode 100644
index 0000000..2bff456
--- /dev/null
+++ b/ecell4/ode/ODESimulator.hpp
@@ -0,0 +1,462 @@
+#ifndef __ECELL4_ODE_ODE_SIMULATOR2_HPP
+#define __ECELL4_ODE_ODE_SIMULATOR2_HPP
+
+#include <cstring>
+#include <vector>
+#include <numeric>
+#include <map>
+#include <boost/shared_ptr.hpp>
+#include <boost/scoped_ptr.hpp>
+#include <boost/scoped_array.hpp>
+
+#include <boost/numeric/ublas/vector.hpp>
+#include <boost/numeric/ublas/matrix.hpp>
+
+#include <ecell4/core/exceptions.hpp>
+#include <ecell4/core/types.hpp>
+#include <ecell4/core/get_mapper_mf.hpp>
+
+#include <ecell4/core/SimulatorBase.hpp>
+
+#include "ODEWorld.hpp"
+#include "ODEReactionRule.hpp"
+#include "ODENetworkModel.hpp"
+
+namespace ecell4
+{
+namespace ode
+{
+
+enum ODESolverType {
+ RUNGE_KUTTA_CASH_KARP54 = 0,
+ ROSENBROCK4_CONTROLLER = 1,
+ EULER = 2,
+};
+
+class ODESimulator
+ : public SimulatorBase<ODENetworkModel, ODEWorld>
+{
+public:
+
+ typedef SimulatorBase<ODENetworkModel, ODEWorld> base_type;
+
+public:
+
+ typedef boost::numeric::ublas::vector<double> state_type;
+ typedef boost::numeric::ublas::matrix<double> matrix_type;
+ typedef std::vector<state_type::size_type> index_container_type;
+ typedef std::vector<Real> coefficient_container_type;
+
+ typedef ODEReactionRule reacton_container_type;
+
+ struct reaction_type
+ {
+ index_container_type reactants;
+ coefficient_container_type reactant_coefficients;
+ index_container_type products;
+ coefficient_container_type product_coefficients;
+ Real k;
+ boost::weak_ptr<ODERatelaw> ratelaw;
+ const ODEReactionRule *raw;
+ };
+ typedef std::vector<reaction_type> reaction_container_type;
+
+ class deriv_func
+ {
+ public:
+ deriv_func(const reaction_container_type &reactions, const Real &volume)
+ : reactions_(reactions), volume_(volume), vinv_(1.0 / volume)
+ {
+ ;
+ }
+
+ void operator()(const state_type &x, state_type &dxdt, const double &t)
+ {
+ std::fill(dxdt.begin(), dxdt.end(), 0.0);
+ for(reaction_container_type::const_iterator i(reactions_.begin());
+ i != reactions_.end(); i++)
+ {
+ ODERatelaw::state_container_type reactants_states(i->reactants.size());
+ ODERatelaw::state_container_type products_states(i->products.size());
+ ODERatelaw::state_container_type::size_type cnt(0);
+
+ for(index_container_type::const_iterator j(i->reactants.begin());
+ j != i->reactants.end(); j++, cnt++)
+ {
+ reactants_states[cnt] = x[*j];
+ }
+ cnt = 0;
+ for(index_container_type::const_iterator j(i->products.begin());
+ j != i->products.end(); j++, cnt++)
+ {
+ products_states[cnt] = x[*j];
+ }
+ double flux;
+ // Calculation! XXX
+ if (i->ratelaw.expired() || i->ratelaw.lock()->is_available() == false)
+ {
+ boost::scoped_ptr<ODERatelaw> temporary_ratelaw_obj(new ODERatelawMassAction(i->k));
+ flux = temporary_ratelaw_obj->deriv_func(reactants_states, products_states, volume_, t, *(i->raw) );
+ }
+ else
+ {
+ boost::shared_ptr<ODERatelaw> ratelaw = i->ratelaw.lock();
+ flux = ratelaw->deriv_func(reactants_states, products_states, volume_, t, *(i->raw) );
+ }
+ // Merge each reaction's flux into whole dxdt
+ std::size_t nth = 0;
+ for(index_container_type::const_iterator j(i->reactants.begin());
+ j != i->reactants.end(); j++)
+ {
+ dxdt[*j] -= (flux * (double)i->reactant_coefficients[nth]);
+ nth++;
+ }
+ nth = 0;
+ for(index_container_type::const_iterator j(i->products.begin());
+ j != i->products.end(); j++)
+ {
+ dxdt[*j] += (flux * (double)i->product_coefficients[nth]);
+ nth++;
+ }
+ }
+ return;
+ }
+ protected:
+ const reaction_container_type reactions_;
+ const Real volume_;
+ const Real vinv_;
+ };
+
+ class jacobi_func
+ {
+ public:
+ jacobi_func(const reaction_container_type &reactions, const Real& volume)
+ : reactions_(reactions), volume_(volume), vinv_(1.0 / volume)
+ {
+ ;
+ }
+ void operator()(
+ const state_type& x, matrix_type& jacobi, const double &t, state_type &dfdt) const
+ {
+ //fill 0 into jacobi and dfdt
+ std::fill(dfdt.begin(), dfdt.end(), 0.0);
+ std::fill(jacobi.data().begin(), jacobi.data().end(), 0.0);
+
+ const Real h(1.0e-8);
+ const Real ht(1.0e-10);
+
+ // calculate jacobian for each reaction and merge it.
+ for(reaction_container_type::const_iterator i(reactions_.begin());
+ i != reactions_.end(); i++)
+ {
+ // Calculate one reactions's jabobian
+ // Prepare the state_array to pass ODERatelaw.
+ index_container_type::size_type reactants_size(i->reactants.size());
+ index_container_type::size_type products_size(i->products.size());
+ ODERatelaw::state_container_type reactants_states(reactants_size);
+ ODERatelaw::state_container_type products_states(products_size);
+ ODERatelaw::state_container_type::size_type cnt(0);
+ for(index_container_type::const_iterator j(i->reactants.begin());
+ j != i->reactants.end(); j++, cnt++)
+ {
+ reactants_states[cnt] = x[*j];
+ }
+ cnt = 0;
+ for(index_container_type::const_iterator j(i->products.begin());
+ j != i->products.end(); j++, cnt++)
+ {
+ products_states[cnt] = x[*j];
+ }
+ // Call the ODERatelaw object
+ if (i->ratelaw.expired() || i->ratelaw.lock()->is_available() == false)
+ {
+ boost::scoped_ptr<ODERatelaw> temporary_ratelaw_obj(new ODERatelawMassAction(i->k));
+ Real flux_0 = temporary_ratelaw_obj->deriv_func(reactants_states, products_states, volume_, t, *(i->raw) );
+ // Differentiate by time
+ {
+ Real flux = temporary_ratelaw_obj->deriv_func(reactants_states, products_states, volume_, t + ht, *(i->raw) );
+ Real flux_deriv = (flux - flux_0) / h;
+ if (flux_deriv != 0.0)
+ {
+ for(std::size_t k(0); k < i->reactants.size(); k++)
+ {
+ matrix_type::size_type row = i->reactants[k];
+ Real coeff = i->reactant_coefficients[k];
+ dfdt[row] -= coeff * flux_deriv;
+ }
+ for(std::size_t k(0); k < i->products.size(); k++)
+ {
+ matrix_type::size_type row = i->products[k];
+ Real coeff = i->product_coefficients[k];
+ dfdt[row] += coeff * flux_deriv;
+ }
+ }
+ }
+ // Differentiate by each Reactants
+ for(std::size_t j(0); j < reactants_states.size(); j++)
+ {
+ ODERatelaw::state_container_type h_shift(reactants_states);
+ h_shift[j] += h;
+ Real flux = temporary_ratelaw_obj->deriv_func(h_shift, products_states, volume_, t, *(i->raw) );
+ Real flux_deriv = (flux - flux_0) / h;
+ matrix_type::size_type col = i->reactants[j];
+ for(std::size_t k(0); k < i->reactants.size(); k++)
+ {
+ matrix_type::size_type row = i->reactants[k];
+ Real coeff = i->reactant_coefficients[k];
+ jacobi(row, col) -= coeff * flux_deriv;
+ }
+ for(std::size_t k(0); k < i->products.size(); k++)
+ {
+ matrix_type::size_type row = i->products[k];
+ Real coeff = i->product_coefficients[k];
+ jacobi(row, col) += coeff * flux_deriv;
+ }
+ }
+ // Differentiate by Products
+ for(std::size_t j(0); j < products_states.size(); j++)
+ {
+ ODERatelaw::state_container_type h_shift(products_states);
+ h_shift[j] += h;
+ Real flux = temporary_ratelaw_obj->deriv_func(reactants_states, h_shift, volume_, t, *(i->raw));
+ Real flux_deriv = (flux - flux_0) / h;
+ matrix_type::size_type col = i->products[j];
+ for(std::size_t k(0); k < i->reactants.size(); k++)
+ {
+ matrix_type::size_type row = i->reactants[k];
+ Real coeff = i->reactant_coefficients[k];
+ jacobi(row, col) -= coeff * flux_deriv;
+ }
+ for(std::size_t k(0); k < i->products.size(); k++)
+ {
+ matrix_type::size_type row = i->products[k];
+ Real coeff = i->product_coefficients[k];
+ jacobi(row, col) += coeff * flux_deriv;
+ }
+ }
+ }
+ else
+ {
+ boost::shared_ptr<ODERatelaw> ratelaw = i->ratelaw.lock();
+ Real flux_0 = ratelaw->deriv_func(reactants_states, products_states, volume_, t, *(i->raw) );
+ // Differentiate by time
+ {
+ Real flux = ratelaw->deriv_func(reactants_states, products_states, volume_, t + ht, *(i->raw) );
+ Real flux_deriv = (flux - flux_0) / h;
+ if (flux_deriv != 0.0)
+ {
+ for(std::size_t k(0); k < i->reactants.size(); k++)
+ {
+ matrix_type::size_type row = i->reactants[k];
+ Real coeff = i->reactant_coefficients[k];
+ dfdt[row] -= coeff * flux_deriv;
+ }
+ for(std::size_t k(0); k < i->products.size(); k++)
+ {
+ matrix_type::size_type row = i->products[k];
+ Real coeff = i->product_coefficients[k];
+ dfdt[row] += coeff * flux_deriv;
+ }
+ }
+ }
+ // Differentiate by each Reactants
+ for(std::size_t j(0); j < reactants_states.size(); j++)
+ {
+ ODERatelaw::state_container_type h_shift(reactants_states);
+ h_shift[j] += h;
+ Real flux = ratelaw->deriv_func(h_shift, products_states, volume_, t, *(i->raw) );
+ Real flux_deriv = (flux - flux_0) / h;
+ matrix_type::size_type col = i->reactants[j];
+ for(std::size_t k(0); k < i->reactants.size(); k++)
+ {
+ matrix_type::size_type row = i->reactants[k];
+ Real coeff = i->reactant_coefficients[k];
+ jacobi(row, col) -= coeff * flux_deriv;
+ }
+ for(std::size_t k(0); k < i->products.size(); k++)
+ {
+ matrix_type::size_type row = i->products[k];
+ Real coeff = i->product_coefficients[k];
+ jacobi(row, col) += coeff * flux_deriv;
+ }
+ }
+ // Differentiate by Products
+ for(std::size_t j(0); j < products_states.size(); j++)
+ {
+ ODERatelaw::state_container_type h_shift(products_states);
+ h_shift[j] += h;
+ Real flux = ratelaw->deriv_func(reactants_states, h_shift, volume_, t, *(i->raw));
+ Real flux_deriv = (flux - flux_0) / h;
+ matrix_type::size_type col = i->products[j];
+ for(std::size_t k(0); k < i->reactants.size(); k++)
+ {
+ matrix_type::size_type row = i->reactants[k];
+ Real coeff = i->reactant_coefficients[k];
+ jacobi(row, col) -= coeff * flux_deriv;
+ }
+ for(std::size_t k(0); k < i->products.size(); k++)
+ {
+ matrix_type::size_type row = i->products[k];
+ Real coeff = i->product_coefficients[k];
+ jacobi(row, col) += coeff * flux_deriv;
+ }
+ }
+ }
+ }
+ }
+ protected:
+ const reaction_container_type reactions_;
+ const Real volume_;
+ const Real vinv_;
+ };
+
+
+ struct StateAndTimeBackInserter
+ {
+ typedef std::vector<state_type> state_container_type;
+ typedef std::vector<double> time_container_type;
+
+ state_container_type &m_states;
+ time_container_type &m_times;
+ StateAndTimeBackInserter(
+ state_container_type &states, time_container_type ×)
+ : m_states(states), m_times(times)
+ {
+ ;
+ }
+ void operator()(const state_type &x, double t)
+ {
+ m_states.push_back(x);
+ m_times.push_back(t);
+ }
+ };
+public:
+
+ ODESimulator(
+ const boost::shared_ptr<ODENetworkModel>& model,
+ const boost::shared_ptr<ODEWorld>& world,
+ const ODESolverType solver_type = ROSENBROCK4_CONTROLLER)
+ : base_type(model, world), dt_(inf), abs_tol_(1e-6), rel_tol_(1e-6),
+ solver_type_(solver_type)
+ {
+ initialize();
+ }
+
+ ODESimulator(
+ const boost::shared_ptr<ODEWorld>& world,
+ const ODESolverType solver_type = ROSENBROCK4_CONTROLLER)
+ : base_type(world), dt_(inf), abs_tol_(1e-6), rel_tol_(1e-6),
+ solver_type_(solver_type)
+ {
+ initialize();
+ }
+
+ ODESimulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<ODEWorld>& world,
+ const ODESolverType solver_type = ROSENBROCK4_CONTROLLER)
+ : base_type(boost::shared_ptr<ODENetworkModel>(new ODENetworkModel(model)), world),
+ dt_(inf), abs_tol_(1e-6), rel_tol_(1e-6), solver_type_(solver_type)
+ {
+ initialize();
+ }
+
+ void initialize()
+ {
+ const std::vector<Species> species(model_->list_species());
+ for(std::vector<Species>::const_iterator it = species.begin();
+ it != species.end(); it++)
+ {
+ if (!(world_->has_species(*it)))
+ {
+ world_->reserve_species(*it);
+ }
+ }
+ }
+
+ void step(void)
+ {
+ step(next_time());
+ if ( this->model_->has_network_model() )
+ {
+ this->model_->update_model();
+ }
+ }
+ bool step(const Real &upto);
+
+ // Real next_time() const
+ // {
+ // return this->t() + this->dt();
+ // }
+ // SimulatorTraits
+
+ Real t(void) const
+ {
+ return world_->t();
+ }
+ void set_t(const Real &t)
+ {
+ world_->set_t(t);
+ }
+ Real dt(void) const
+ {
+ return this->dt_;
+ }
+ void set_dt(const Real &dt)
+ {
+ if (dt <= 0)
+ {
+ throw std::invalid_argument("The step size must be positive.");
+ }
+ dt_ = dt;
+ }
+ // Integer num_steps() const
+ // {
+ // return this->num_steps_;
+ // }
+ //
+
+ Real absolute_tolerance() const
+ {
+ return abs_tol_;
+ }
+
+ void set_absolute_tolerance(const Real abs_tol)
+ {
+ if (abs_tol < 0)
+ {
+ throw std::invalid_argument("A tolerance must be positive or zero.");
+ }
+ abs_tol_ = abs_tol;
+ }
+
+ Real relative_tolerance() const
+ {
+ return rel_tol_;
+ }
+
+ void set_relative_tolerance(const Real rel_tol)
+ {
+ if (rel_tol < 0)
+ {
+ throw std::invalid_argument("A tolerance must be positive or zero.");
+ }
+ rel_tol_ = rel_tol;
+ }
+
+protected:
+ std::pair<deriv_func, jacobi_func> generate_system() const;
+protected:
+ // boost::shared_ptr<ODENetworkModel> model_;
+ // boost::shared_ptr<ODEWorld> world_;
+ Real dt_;
+ // Integer num_steps_;
+ Real abs_tol_, rel_tol_;
+ ODESolverType solver_type_;
+};
+
+} // ode
+
+} // ecell4
+
+#endif // __ECELL4_ODE_ODE_SIMULATOR2_HPP
diff --git a/ecell4/ode/ODEWorld.cpp b/ecell4/ode/ODEWorld.cpp
new file mode 100644
index 0000000..b48dc1e
--- /dev/null
+++ b/ecell4/ode/ODEWorld.cpp
@@ -0,0 +1,147 @@
+#include "ODEWorld.hpp"
+#include <sstream>
+#include <ecell4/core/extras.hpp>
+#include <ecell4/core/exceptions.hpp>
+
+namespace ecell4
+{
+
+namespace ode
+{
+
+void ODEWorld::bind_to(boost::shared_ptr<Model> model)
+{
+ if (generated_)
+ {
+ std::cerr << "Warning: NetworkModel is already bound to ODEWorld."
+ << std::endl;
+ }
+ else if (model_.expired())
+ {
+ std::cerr << "Warning: ODENetworkModel is already bound to ODEWorld."
+ << std::endl;
+ }
+
+ try
+ {
+ boost::shared_ptr<ODENetworkModel> tmp(new ODENetworkModel(model));
+ generated_.swap(tmp);
+ model_.reset();
+ }
+ catch (NotSupported e)
+ {
+ throw NotSupported(
+ "Not supported yet. Either ODENetworkModel or NetworkModel must be given.");
+ }
+}
+
+void ODEWorld::bind_to(boost::shared_ptr<ODENetworkModel> model)
+{
+ if (boost::shared_ptr<ODENetworkModel> bound_model = model_.lock())
+ {
+ if (bound_model.get() != model.get())
+ {
+ std::cerr << "Warning: ODENetworkModel is already bound to ODEWorld."
+ << std::endl;
+ }
+ }
+ else if (generated_)
+ {
+ std::cerr << "Warning: NetworkModel is already bound to ODEWorld."
+ << std::endl;
+ }
+
+ this->model_ = model;
+ generated_.reset();
+}
+
+void ODEWorld::save(const std::string& filename) const
+{
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fout(new H5::H5File(filename.c_str(), H5F_ACC_TRUNC));
+ boost::scoped_ptr<H5::Group>
+ group(new H5::Group(fout->createGroup("CompartmentSpace")));
+ save_compartment_space<ODEWorldHDF5Traits<ODEWorld> >(*this, group.get());
+
+ const uint32_t space_type = static_cast<uint32_t>(Space::ELSE);
+ group->openAttribute("type").write(H5::PredType::STD_I32LE, &space_type);
+
+ extras::save_version_information(fout.get(), std::string("ecell4-ode-") + std::string(ECELL4_VERSION));
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+}
+
+void ODEWorld::load(const std::string& filename)
+{
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+
+ const std::string required = "ecell4-ode-4.1.0";
+ try
+ {
+ const std::string version = extras::load_version_information(*fin);
+ if (!extras::check_version_information(version, required))
+ {
+ std::stringstream ss;
+ ss << "The version of the given file [" << version
+ << "] is too old. [" << required << "] or later is required.";
+ throw NotSupported(ss.str());
+ }
+ }
+ catch(H5::GroupIException not_found_error)
+ {
+ throw NotFound("No version information was found.");
+ }
+
+ const H5::Group group(fin->openGroup("CompartmentSpace"));
+ load_compartment_space<ODEWorldHDF5Traits<ODEWorld> >(group, this);
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+}
+
+Real ODEWorld::evaluate(ODEReactionRule& rr) const
+{
+ //XXX: rr cannot be const because ratelaw.deriv_func is not const.
+ ODERatelaw::state_container_type::size_type cnt(0);
+ const ODEReactionRule::reactant_container_type reactants(rr.reactants()); //XXX: ODEReactionRule should return the const reference of reactants, but not yet.
+ ODERatelaw::state_container_type rvalues(reactants.size());
+ for (ODEReactionRule::reactant_container_type::const_iterator
+ i(reactants.begin()); i != reactants.end(); i++, cnt++)
+ {
+ rvalues[cnt] = get_value_exact(*i);
+ }
+
+ cnt = 0;
+ const ODEReactionRule::product_container_type products(rr.products()); //XXX: ODEReactionRule should return the const reference of products, but not yet.
+ ODERatelaw::state_container_type pvalues(products.size());
+ for (ODEReactionRule::product_container_type::const_iterator
+ i(products.begin()); i != products.end(); i++, cnt++)
+ {
+ pvalues[cnt] = get_value_exact(*i);
+ }
+
+ if (rr.has_ratelaw())
+ {
+ boost::shared_ptr<ODERatelaw> ratelaw(rr.get_ratelaw());
+ if (!ratelaw->is_available())
+ {
+ throw IllegalState("The given rate law is not available.");
+ }
+ return ratelaw->deriv_func(rvalues, pvalues, volume(), t(), rr);
+ }
+ else
+ {
+ return ODERatelawMassAction(rr.k()).deriv_func(
+ rvalues, pvalues, volume(), t(), rr);
+ }
+}
+
+} // ode
+
+} // ecell4
diff --git a/ecell4/ode/ODEWorld.hpp b/ecell4/ode/ODEWorld.hpp
new file mode 100644
index 0000000..e3d8ca2
--- /dev/null
+++ b/ecell4/ode/ODEWorld.hpp
@@ -0,0 +1,328 @@
+#ifndef __ECELL4_ODE_ODE_WORLD_HPP
+#define __ECELL4_ODE_ODE_WORLD_HPP
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/Context.hpp>
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/Space.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/NetfreeModel.hpp>
+
+#ifdef WITH_HDF5
+#include <ecell4/core/CompartmentSpaceHDF5Writer.hpp>
+#endif
+#include <ecell4/core/Shape.hpp>
+
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+#include <ecell4/ode/ODENetworkModel.hpp>
+
+namespace ecell4
+{
+
+namespace ode
+{
+
+#ifdef WITH_HDF5
+template<typename Tspace_>
+struct ODEWorldHDF5Traits
+ : public CompartmentSpaceHDF5TraitsBase<Tspace_, H5DataTypeTraits_double>
+{
+ typedef CompartmentSpaceHDF5TraitsBase<Tspace_, H5DataTypeTraits_double> base_type;
+ typedef typename base_type::num_molecules_type num_molecules_type;
+ typedef typename base_type::space_type space_type;
+
+ num_molecules_type getter(const space_type& space, const Species& sp) const
+ {
+ return space.get_value_exact(sp);
+ }
+
+ void setter(
+ Tspace_& space, const Species& sp, const num_molecules_type& value) const
+ {
+ space.set_value(sp, value);
+ }
+};
+#endif
+
+class ODEWorld
+ : public Space
+{
+protected:
+
+ typedef std::vector<Real> num_molecules_container_type;
+ typedef std::vector<Species> species_container_type;
+ typedef utils::get_mapper_mf<
+ Species, num_molecules_container_type::size_type>::type species_map_type;
+
+public:
+
+ ODEWorld(const Real3& edge_lengths = Real3(1, 1, 1))
+ : t_(0.0)
+ {
+ reset(edge_lengths);
+ }
+
+ ODEWorld(const std::string& filename)
+ : t_(0.0)
+ {
+ reset(Real3(1, 1, 1));
+ this->load(filename);
+ }
+
+ // SpaceTraits
+
+ const Real t() const
+ {
+ return t_;
+ }
+
+ void set_t(const Real& t)
+ {
+ if (t < 0.0)
+ {
+ throw std::invalid_argument("the time must be positive.");
+ }
+ t_ = t;
+ }
+
+ const Real3& edge_lengths() const
+ {
+ return edge_lengths_;
+ }
+
+ void reset(const Real3& edge_lengths)
+ {
+ t_ = 0.0;
+ index_map_.clear();
+ num_molecules_.clear();
+ species_.clear();
+
+ for (Real3::size_type dim(0); dim < 3; ++dim)
+ {
+ if (edge_lengths[dim] <= 0)
+ {
+ throw std::invalid_argument("the edge length must be positive.");
+ }
+ }
+
+ edge_lengths_ = edge_lengths;
+ volume_ = edge_lengths[0] * edge_lengths[1] * edge_lengths[2];
+ }
+
+ const Real volume() const
+ {
+ return volume_;
+ }
+
+ void set_volume(const Real& volume)
+ {
+ if (volume <= 0.0)
+ {
+ throw std::invalid_argument("The volume must be positive.");
+ }
+
+ volume_ = volume;
+ const Real L(cbrt(volume));
+ edge_lengths_ = Real3(L, L, L);
+ }
+
+ // CompartmentSpaceTraits
+
+ Integer num_molecules(const Species& sp) const
+ {
+ return static_cast<Integer>(get_value(sp));
+ }
+
+ Integer num_molecules_exact(const Species& sp) const
+ {
+ return static_cast<Integer>(get_value_exact(sp));
+ }
+
+ std::vector<Species> list_species() const
+ {
+ return species_;
+ }
+
+ // CompartmentSpace member functions
+
+ void add_molecules(const Species& sp, const Real& num)
+ {
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ reserve_species(sp);
+ i = index_map_.find(sp);
+ }
+
+ num_molecules_[(*i).second] += num;
+ }
+
+ void remove_molecules(const Species& sp, const Real& num)
+ {
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ throw NotFound("Species not found");
+ }
+
+ num_molecules_[(*i).second] -= num;
+ }
+
+ // Optional members
+
+ Real get_value(const Species& sp) const
+ {
+ SpeciesExpressionMatcher sexp(sp);
+ Real retval(0);
+ for (species_map_type::const_iterator i(index_map_.begin());
+ i != index_map_.end(); ++i)
+ {
+ if (sexp.match((*i).first))
+ {
+ do
+ {
+ retval += num_molecules_[(*i).second];
+ } while (sexp.next());
+ }
+ }
+ return retval;
+ }
+
+ Real get_value_exact(const Species& sp) const
+ {
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ // throw NotFound("Species not found");
+ return 0.0;
+ }
+
+ return num_molecules_[(*i).second];
+ }
+
+ void set_value(const Species& sp, const Real& num)
+ {
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ reserve_species(sp);
+ i = index_map_.find(sp);
+ }
+
+ num_molecules_[(*i).second] = num;
+ }
+
+ void save(const std::string& filename) const;
+ void load(const std::string& filename);
+
+ bool has_species(const Species& sp) const
+ {
+ species_map_type::const_iterator i(index_map_.find(sp));
+ return (i != index_map_.end());
+ }
+
+ void reserve_species(const Species& sp)
+ {
+ species_map_type::const_iterator i(index_map_.find(sp));
+ if (i != index_map_.end())
+ {
+ throw AlreadyExists("Species already exists");
+ }
+
+ index_map_.insert(std::make_pair(sp, num_molecules_.size()));
+ species_.push_back(sp);
+ num_molecules_.push_back(0);
+ }
+
+ void release_species(const Species& sp)
+ {
+ species_map_type::iterator i(index_map_.find(sp));
+ if (i == index_map_.end())
+ {
+ throw NotFound("Species not found");
+ }
+
+ species_map_type::mapped_type
+ idx((*i).second), last_idx(num_molecules_.size() - 1);
+ if (idx != last_idx)
+ {
+ const species_container_type::size_type
+ idx_(static_cast<species_container_type::size_type>(idx)),
+ last_idx_(
+ static_cast<species_container_type::size_type>(last_idx));
+ const Species& last_sp(species_[last_idx_]);
+ species_[idx_] = last_sp;
+ num_molecules_[idx] = num_molecules_[last_idx];
+ index_map_[last_sp] = idx;
+ }
+
+ species_.pop_back();
+ num_molecules_.pop_back();
+ index_map_.erase(sp);
+ }
+
+ void bind_to(boost::shared_ptr<Model> model);
+ void bind_to(boost::shared_ptr<ODENetworkModel> model);
+
+ boost::shared_ptr<ODENetworkModel> lock_model() const
+ {
+ if (generated_)
+ {
+ return generated_;
+ }
+ else
+ {
+ return model_.lock();
+ }
+ }
+
+ void add_molecules(const Species& sp, const Integer& num,
+ const boost::shared_ptr<Shape> shape)
+ {
+ add_molecules(sp, num);
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool> new_particle(const Particle& p)
+ {
+ add_molecules(p.species(), 1);
+ return std::make_pair(std::make_pair(ParticleID(), p), true);
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool> new_particle(
+ const Species& sp, const Real3& pos)
+ {
+ add_molecules(sp, 1);
+ return std::make_pair(
+ std::make_pair(ParticleID(), Particle(sp, pos, 0.0, 0.0)), true);
+ }
+
+ Real evaluate(const ReactionRule& rr) const
+ {
+ ODEReactionRule oderr(rr);
+ return evaluate(oderr);
+ }
+
+ Real evaluate(ODEReactionRule& rr) const;
+
+protected:
+
+ Real3 edge_lengths_;
+ Real volume_;
+ Real t_;
+
+ num_molecules_container_type num_molecules_;
+ species_container_type species_;
+ species_map_type index_map_;
+
+ boost::weak_ptr<ODENetworkModel> model_;
+ boost::shared_ptr<ODENetworkModel> generated_;
+ // bool is_netfree_;
+};
+
+} // ode
+
+} // ecell4
+
+#endif /* __ECELL4_ODE_ODE_WORLD_HPP */
diff --git a/ecell4/ode/samples/CMakeLists.txt b/ecell4/ode/samples/CMakeLists.txt
new file mode 100644
index 0000000..9328b5d
--- /dev/null
+++ b/ecell4/ode/samples/CMakeLists.txt
@@ -0,0 +1,13 @@
+add_executable(equilibrium equilibrium.cpp)
+target_link_libraries(equilibrium ecell4-ode)
+
+add_executable(equilibrium2 equilibrium2.cpp)
+target_link_libraries(equilibrium2 ecell4-ode)
+
+add_executable(odesimulator2 odesimulator2.cpp)
+target_link_libraries(odesimulator2 ecell4-ode)
+
+add_executable(dissociation dissociation.cpp)
+target_link_libraries(dissociation ecell4-ode)
+
+
diff --git a/ecell4/ode/samples/dissociation.cpp b/ecell4/ode/samples/dissociation.cpp
new file mode 100644
index 0000000..5dc235f
--- /dev/null
+++ b/ecell4/ode/samples/dissociation.cpp
@@ -0,0 +1,61 @@
+#include <iostream>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/ode/ODESimulator.hpp>
+
+//#include <ecell4/core/Ratelaw.hpp>
+
+using namespace ecell4;
+using namespace ecell4::ode;
+
+/**
+ * main function
+ */
+int main(int argc, char** argv)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+
+ Species sp1("A"), sp2("B"), sp3("C");
+ ReactionRule rr1;
+ rr1.set_k(1.0);
+ rr1.add_reactant(sp1);
+ rr1.add_product(sp2);
+ rr1.add_product(sp3);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+ model->add_reaction_rule(rr1);
+
+ boost::shared_ptr<ODEWorld> world(new ODEWorld(edge_lengths));
+ world->add_molecules(sp1, 60);
+ world->save("test_ode.h5");
+
+ world->bind_to(model);
+
+ ODESimulator target(model, world);
+ target.initialize();
+
+ Real next_time(0.0), dt(0.01);
+
+ std::cout << target.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ for (unsigned int i(0); i < 200; ++i)
+ {
+ next_time += dt;
+ target.step(next_time);
+ std::cout << target.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ }
+}
diff --git a/ecell4/ode/samples/equilibrium.cpp b/ecell4/ode/samples/equilibrium.cpp
new file mode 100644
index 0000000..57af40c
--- /dev/null
+++ b/ecell4/ode/samples/equilibrium.cpp
@@ -0,0 +1,65 @@
+#include <iostream>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/ode/ODESimulator.hpp>
+
+
+using namespace ecell4;
+using namespace ecell4::ode;
+
+/**
+ * main function
+ */
+int main(int argc, char** argv)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real volume(L * L * L);
+ const Real N(60);
+ const Real ka(0.1), U(0.5);
+
+ Species sp1("A"), sp2("B"), sp3("C");
+ ReactionRule rr1, rr2;
+ rr1.set_k(ka);
+ rr1.add_reactant(sp1);
+ rr1.add_product(sp2);
+ rr1.add_product(sp3);
+ const Real kd(ka * volume * (1 - U) / (U * U * N));
+ rr2.set_k(kd);
+ rr2.add_reactant(sp2);
+ rr2.add_reactant(sp3);
+ rr2.add_product(sp1);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+ model->add_reaction_rule(rr1);
+ model->add_reaction_rule(rr2);
+
+ boost::shared_ptr<ODEWorld> world(new ODEWorld(edge_lengths));
+ world->add_molecules(sp1, N);
+
+ ODESimulator target(model, world, ROSENBROCK4_CONTROLLER);
+ target.initialize();
+
+ Real next_time(0.0), dt(0.01);
+ std::cout << target.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ for (unsigned int i(0); i < 1000; ++i)
+ {
+ next_time += dt;
+ target.step(next_time);
+ std::cout << target.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ }
+}
diff --git a/ecell4/ode/samples/equilibrium2.cpp b/ecell4/ode/samples/equilibrium2.cpp
new file mode 100644
index 0000000..6f4910e
--- /dev/null
+++ b/ecell4/ode/samples/equilibrium2.cpp
@@ -0,0 +1,76 @@
+#include <iostream>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/ode/ODESimulator.hpp>
+
+#include <ecell4/ode/ODENetworkModel.hpp>
+#include <ecell4/ode/ODEReactionRule.hpp>
+
+
+using namespace ecell4;
+using namespace ecell4::ode;
+
+/**
+ * main function
+ */
+int main(int argc, char** argv)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real volume(L * L * L);
+ const Real N(60);
+ const Real ka(0.1), U(0.5);
+
+ Species sp1("A"), sp2("B"), sp3("C");
+ ReactionRule rr1, rr2;
+ rr1.set_k(ka);
+ rr1.add_reactant(sp1);
+ rr1.add_product(sp2);
+ rr1.add_product(sp3);
+
+ const Real kd(ka * volume * (1 - U) / (U * U * N));
+ rr2.set_k(kd);
+ rr2.add_reactant(sp2);
+ rr2.add_reactant(sp3);
+ rr2.add_product(sp1);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+ model->add_reaction_rule(rr1);
+ model->add_reaction_rule(rr2);
+
+ boost::shared_ptr<ODENetworkModel> ode_model(new ODENetworkModel(model) );
+ ReactionRule rr3;
+ rr3.add_reactant(sp1);
+ rr3.add_product(sp3);
+ ode_model->add_reaction_rule(rr3);
+ ode_model->dump_reactions();
+
+ boost::shared_ptr<ODEWorld> world(new ODEWorld(edge_lengths));
+ world->add_molecules(sp1, N);
+
+ ODESimulator target(model, world);
+ target.initialize();
+
+ Real next_time(0.0), dt(0.01);
+ std::cout << target.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ for (unsigned int i(0); i < 1000; ++i)
+ {
+ next_time += dt;
+ target.step(next_time);
+ std::cout << target.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ }
+}
diff --git a/ecell4/ode/samples/odesimulator2.cpp b/ecell4/ode/samples/odesimulator2.cpp
new file mode 100644
index 0000000..e615a99
--- /dev/null
+++ b/ecell4/ode/samples/odesimulator2.cpp
@@ -0,0 +1,76 @@
+
+#include <iostream>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/ode/ODENetworkModel.hpp>
+#include <ecell4/ode/ODEReactionRule.hpp>
+#include <ecell4/ode/ODERatelaw.hpp>
+#include <ecell4/ode/ODESimulator.hpp>
+#include <boost/format.hpp>
+
+
+using namespace ecell4;
+using namespace ecell4::ode;
+
+double f(ODERatelaw::state_container_type const &reac, ODERatelaw::state_container_type const &prod,
+ double const v, double const time, ODEReactionRule const &rr)
+{
+ return 0.0;
+}
+
+int main(int argc, char **argv)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real volume(L * L * L);
+ const Real N(60);
+ const Real ka(0.1), U(0.5);
+
+ Species sp1("A"), sp2("B"), sp3("C");
+ ODEReactionRule rr1, rr2;
+ rr1.add_reactant(sp1, 1.0);
+ rr1.add_product(sp2, 1.0);
+ rr1.add_product(sp3, 1.0);
+ boost::shared_ptr<ODERatelawMassAction> ratelaw1(new ODERatelawMassAction(ka));
+ boost::shared_ptr<ODERatelawCppCallback> ratelawcb(new ODERatelawCppCallback(f) );
+ rr1.set_ratelaw(ratelaw1);
+ std::cout << rr1.k() << std::endl;
+
+ const Real kd(ka * volume * (1 - U) / (U * U * N));
+ rr2.add_reactant(sp2, 1.0);
+ rr2.add_reactant(sp3, 1.0);
+ rr2.add_product(sp1, 1.0);
+ boost::shared_ptr<ODERatelawMassAction> ratelaw2(new ODERatelawMassAction(kd));
+ rr2.set_ratelaw(ratelaw2);
+
+ boost::shared_ptr<ODENetworkModel> model(new ODENetworkModel());
+ model->add_reaction_rule(rr1);
+ model->add_reaction_rule(rr2);
+ model->dump_reactions();
+
+ boost::shared_ptr<ODEWorld> world(new ODEWorld(edge_lengths));
+ world->add_molecules(sp1, N);
+
+ ODESimulator sim(model, world, ROSENBROCK4_CONTROLLER);
+ sim.initialize();
+ Real next_time(0.0), dt(0.01);
+ std::cout << sim.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ for(unsigned int i(0); i < 100000; i++)
+ {
+ next_time += dt;
+ sim.step(next_time);
+ std::cout << sim.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ }
+ return 0;
+}
diff --git a/ecell4/ode/tests/CMakeLists.txt b/ecell4/ode/tests/CMakeLists.txt
new file mode 100644
index 0000000..bee4b9d
--- /dev/null
+++ b/ecell4/ode/tests/CMakeLists.txt
@@ -0,0 +1,17 @@
+set(TEST_NAMES
+ ODESimulator_test)
+
+set(test_library_dependencies)
+find_library(BOOST_UNITTEST_FRAMEWORK_LIBRARY boost_unit_test_framework)
+if (BOOST_UNITTEST_FRAMEWORK_LIBRARY)
+ add_definitions(-DBOOST_TEST_DYN_LINK)
+ add_definitions(-DUNITTEST_FRAMEWORK_LIBRARY_EXIST)
+ set(test_library_dependencies boost_unit_test_framework)
+endif()
+
+foreach(TEST_NAME ${TEST_NAMES})
+ add_executable(${TEST_NAME} ${TEST_NAME}.cpp)
+ target_link_libraries(${TEST_NAME} ecell4-ode ${test_library_dependencies})
+ add_test(NAME ${TEST_NAME} COMMAND ${TEST_NAME})
+endforeach(TEST_NAME)
+
diff --git a/ecell4/ode/tests/ODESimulator_test.cpp b/ecell4/ode/tests/ODESimulator_test.cpp
new file mode 100644
index 0000000..6797cfe
--- /dev/null
+++ b/ecell4/ode/tests/ODESimulator_test.cpp
@@ -0,0 +1,73 @@
+#define BOOST_TEST_MODULE "ODESimulator_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <ecell4/core/Species.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/NetworkModel.hpp>
+#include "../ODESimulator.hpp"
+
+using namespace ecell4;
+using namespace ecell4::ode;
+
+
+BOOST_AUTO_TEST_CASE(ODESimulator_test_constructor)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ boost::shared_ptr<ODEWorld> world(new ODEWorld(edge_lengths));
+
+ ODESimulator target(model, world);
+}
+
+BOOST_AUTO_TEST_CASE(ODESimulator_test_step1)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ boost::shared_ptr<ODEWorld> world(new ODEWorld(edge_lengths));
+
+ ODESimulator target(model, world);
+ // target.step(1.0); //XXX: why not?
+}
+
+BOOST_AUTO_TEST_CASE(ODESimulator_test_step2)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+
+ Species sp1("A"), sp2("B"), sp3("C");
+ ReactionRule rr1;
+ rr1.set_k(1.0);
+ rr1.add_reactant(sp1);
+ rr1.add_product(sp2);
+ rr1.add_product(sp3);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+ model->add_reaction_rule(rr1);
+
+ boost::shared_ptr<ODEWorld> world(new ODEWorld(edge_lengths));
+ world->reserve_species(sp1);
+ world->set_value(sp1, 60);
+
+ ODESimulator target(model, world);
+
+ // std::cout << target.t() << ":" << world->num_molecules(sp1)
+ // << ":" << world->num_molecules(sp2) << std::endl;
+ target.step(1.0);
+ // std::cout << target.t() << ":" << world->num_molecules(sp1)
+ // << ":" << world->num_molecules(sp2) << std::endl;
+
+ // BOOST_ASSERT(false);
+}
diff --git a/ecell4/spatiocyte/CMakeLists.txt b/ecell4/spatiocyte/CMakeLists.txt
new file mode 100644
index 0000000..a6a71f0
--- /dev/null
+++ b/ecell4/spatiocyte/CMakeLists.txt
@@ -0,0 +1,17 @@
+if (NO_SHARED)
+ return()
+endif()
+
+file(GLOB CPP_FILES *.cpp)
+file(GLOB HPP_FILES *.hpp)
+
+add_library(ecell4-spatiocyte SHARED ${CPP_FILES} ${HPP_FILES})
+target_link_libraries(ecell4-spatiocyte ecell4-core)
+
+set(ECELL4_SHARED_DIRS ${CMAKE_CURRENT_BINARY_DIR}:${ECELL4_SHARED_DIRS} PARENT_SCOPE)
+
+add_subdirectory(tests)
+add_subdirectory(samples)
+
+install(TARGETS ecell4-spatiocyte DESTINATION lib)
+install(FILES ${HPP_FILES} DESTINATION "include/ecell4/spatiocyte")
diff --git a/ecell4/spatiocyte/ReactionEvent.cpp b/ecell4/spatiocyte/ReactionEvent.cpp
new file mode 100644
index 0000000..16a440c
--- /dev/null
+++ b/ecell4/spatiocyte/ReactionEvent.cpp
@@ -0,0 +1,127 @@
+#include "SpatiocyteEvent.hpp"
+
+namespace ecell4 {
+
+namespace spatiocyte {
+
+/// ZerothOrderReactionEvent
+
+ZerothOrderReactionEvent::ZerothOrderReactionEvent(
+ boost::shared_ptr<SpatiocyteWorld> world, const ReactionRule& rule, const Real& t)
+ : SpatiocyteEvent(t), world_(world), rule_(rule)
+{
+ time_ = t + draw_dt();
+}
+
+void ZerothOrderReactionEvent::fire_()
+{
+ ReactionInfo rinfo(world_->t());
+
+ for (ReactionRule::product_container_type::const_iterator
+ i(rule_.products().begin());
+ i != rule_.products().end(); ++i)
+ {
+ const Species& sp(*i);
+ const SpatiocyteWorld::molecule_info_type
+ info(world_->get_molecule_info(sp));
+
+ while (true) //TODO: Avoid an inifinite loop
+ {
+ // const SpatiocyteWorld::coordinate_type
+ // coord(world_->rng()->uniform_int(0, world_->size() - 1));
+ const SpatiocyteWorld::coordinate_type
+ coord(world_->inner2coordinate(
+ world_->rng()->uniform_int(0, world_->inner_size() - 1)));
+ const Voxel v(sp, coord, info.radius, info.D, info.loc);
+
+ if (world_->on_structure(v))
+ {
+ continue;
+ }
+
+ const std::pair<std::pair<ParticleID, Voxel>, bool>
+ retval(world_->new_voxel(v));
+ if (retval.second)
+ {
+ rinfo.add_product(retval.first);
+ break;
+ }
+ }
+ }
+ push_reaction(std::make_pair(rule_, rinfo));
+ time_ += draw_dt();
+}
+
+Real ZerothOrderReactionEvent::draw_dt()
+{
+ const Real k(rule_.k());
+ const Real p = k * world_->volume();
+ Real dt(inf);
+ if (p != 0.)
+ {
+ const Real rnd(world_->rng()->uniform(0.,1.));
+ dt = - log(1 - rnd) / p;
+ }
+ return dt;
+}
+
+
+/// FirstOrderReactionEvent
+
+FirstOrderReactionEvent::FirstOrderReactionEvent(
+ boost::shared_ptr<SpatiocyteWorld> world, const ReactionRule& rule, const Real& t)
+ : SpatiocyteEvent(t), world_(world), rule_(rule)
+{
+ //assert(rule_.reactants().size() == 1);
+ time_ = t + draw_dt();
+}
+
+void FirstOrderReactionEvent::fire_()
+{
+ const ReactionInfo::particle_id_pair_type& p(
+ world_->choice(*(rule_.reactants().begin())));
+ const ReactionRule::product_container_type& products(rule_.products());
+
+ time_ += draw_dt();
+ switch (products.size())
+ {
+ case 0:
+ {
+ world_->remove_voxel(p.second.coordinate());
+ ReactionInfo rinfo(world_->t());
+ rinfo.add_reactant(p);
+ push_reaction(std::make_pair(rule_, rinfo));
+ }
+ break;
+ case 1:
+ push_reaction(std::make_pair(rule_, apply_a2b(world_, p, *(products.begin()))));
+ break;
+ case 2:
+ {
+ ReactionInfo rinfo(apply_a2bc(world_, p,
+ *(products.begin()), (*(++products.begin()))));
+ if (rinfo.has_occurred())
+ push_reaction(std::make_pair(rule_, rinfo));
+ }
+ break;
+ }
+}
+
+Real FirstOrderReactionEvent::draw_dt()
+{
+ const Species& reactant(*(rule_.reactants().begin()));
+ const Integer num_r(world_->num_voxels_exact(reactant));
+ const Real k(rule_.k());
+ const Real p = k * num_r;
+ Real dt(inf);
+ if (p != 0.)
+ {
+ const Real rnd(world_->rng()->uniform(0.,1.));
+ dt = - log(1 - rnd) / p;
+ }
+ return dt;
+}
+
+} // spatiocyte
+
+} // ecell4
diff --git a/ecell4/spatiocyte/SpatiocyteEvent.hpp b/ecell4/spatiocyte/SpatiocyteEvent.hpp
new file mode 100644
index 0000000..045371f
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteEvent.hpp
@@ -0,0 +1,132 @@
+#ifndef __ECELL4_SPATIOCYTE_EVENT_HPP
+#define __ECELL4_SPATIOCYTE_EVENT_HPP
+
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/EventScheduler.hpp>
+#include <ecell4/core/Model.hpp>
+#include "SpatiocyteReactions.hpp"
+#include "SpatiocyteWorld.hpp"
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+struct SpatiocyteEvent : public Event
+{
+public:
+ typedef std::pair<ReactionRule, ReactionInfo> reaction_type;
+
+ SpatiocyteEvent(Real const& time) : Event(time) {}
+ virtual ~SpatiocyteEvent() {}
+
+ const std::vector<reaction_type>& reactions() const
+ {
+ return reactions_;
+ }
+
+ virtual void fire() {
+ reactions_.clear();
+ fire_();
+ }
+
+protected:
+ virtual void fire_() = 0;
+
+ void push_reaction(const reaction_type& reaction)
+ {
+ reactions_.push_back(reaction);
+ }
+
+ std::vector<reaction_type> reactions_;
+
+};
+
+struct StepEvent : SpatiocyteEvent
+{
+ StepEvent(boost::shared_ptr<Model> model, boost::shared_ptr<SpatiocyteWorld> world,
+ const Species& species, const Real& t, const Real alpha=1.0);
+ virtual ~StepEvent() {}
+ virtual void fire_();
+
+ Species const& species() const
+ {
+ return species_;
+ }
+
+ Real const& alpha() const
+ {
+ return alpha_;
+ }
+
+ void walk(const Real& alpha);
+
+protected:
+
+ typedef enum
+ {
+ NO_REACTION = 0,
+ REACTION_FAILED = 1,
+ REACTION_SUCCEEDED = 2
+ } attempt_reaction_result_type;
+
+ void walk_in_space_(const MoleculePool* mtype, const Real& alpha);
+ void walk_on_surface_(const MoleculePool* mtype, const Real& alpha);
+ std::pair<attempt_reaction_result_type, reaction_type> attempt_reaction_(
+ const SpatiocyteWorld::coordinate_id_pair_type& info,
+ const SpatiocyteWorld::coordinate_type to_coord, const Real& alpha);
+
+ boost::shared_ptr<Model> model_;
+ boost::shared_ptr<SpatiocyteWorld> world_;
+ Species species_;
+ VoxelPool* mt_;
+ const Real alpha_;
+ std::vector<unsigned int> nids_; // neighbor indexes
+};
+
+struct ZerothOrderReactionEvent : SpatiocyteEvent
+{
+ ZerothOrderReactionEvent(
+ boost::shared_ptr<SpatiocyteWorld> world, const ReactionRule& rule, const Real& t);
+
+ virtual ~ZerothOrderReactionEvent() {}
+ virtual void fire_();
+
+ Real draw_dt();
+ virtual void interrupt(Real const& t)
+ {
+ time_ = t + draw_dt();
+ }
+
+protected:
+
+ boost::shared_ptr<SpatiocyteWorld> world_;
+ ReactionRule rule_;
+};
+
+struct FirstOrderReactionEvent : SpatiocyteEvent
+{
+ FirstOrderReactionEvent(
+ boost::shared_ptr<SpatiocyteWorld> world, const ReactionRule& rule, const Real& t);
+
+ virtual ~FirstOrderReactionEvent() {}
+ virtual void fire_();
+
+ Real draw_dt();
+ virtual void interrupt(Real const& t)
+ {
+ time_ = t + draw_dt();
+ }
+
+protected:
+
+ boost::shared_ptr<SpatiocyteWorld> world_;
+ ReactionRule rule_;
+};
+
+} // spatiocyte
+
+} // ecell4
+
+#endif /* __ECELL4_SPATIOCYTE_EVENT_HPP */
diff --git a/ecell4/spatiocyte/SpatiocyteFactory.hpp b/ecell4/spatiocyte/SpatiocyteFactory.hpp
new file mode 100644
index 0000000..32e2e4c
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteFactory.hpp
@@ -0,0 +1,104 @@
+#ifndef __ECELL4_LATTICE_LATTICE_FACTORY_HPP
+#define __ECELL4_LATTICE_LATTICE_FACTORY_HPP
+
+#include <ecell4/core/SimulatorFactory.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+#include <ecell4/core/extras.hpp>
+#include "SpatiocyteWorld.hpp"
+#include "SpatiocyteSimulator.hpp"
+
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+class SpatiocyteFactory:
+ public SimulatorFactory<SpatiocyteWorld, SpatiocyteSimulator>
+{
+public:
+
+ typedef SimulatorFactory<SpatiocyteWorld, SpatiocyteSimulator> base_type;
+
+public:
+
+ SpatiocyteFactory(const Real voxel_radius = default_voxel_radius())
+ : base_type(), rng_(), voxel_radius_(voxel_radius)
+ {
+ ; // do nothing
+ }
+
+ static inline const Real default_voxel_radius()
+ {
+ return 0.0;
+ }
+
+ virtual ~SpatiocyteFactory()
+ {
+ ; // do nothing
+ }
+
+ SpatiocyteFactory& rng(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ rng_ = rng;
+ return (*this);
+ }
+
+ inline SpatiocyteFactory* rng_ptr(const boost::shared_ptr<RandomNumberGenerator>& rng)
+ {
+ return &(this->rng(rng)); //XXX: == this
+ }
+
+ virtual SpatiocyteWorld* create_world(const std::string filename) const
+ {
+ return new SpatiocyteWorld(filename);
+ }
+
+ virtual SpatiocyteWorld* create_world(
+ const Real3& edge_lengths = Real3(1, 1, 1)) const
+ {
+ if (rng_)
+ {
+ return new SpatiocyteWorld(edge_lengths, voxel_radius_, rng_);
+ }
+ else if (voxel_radius_ > 0)
+ {
+ return new SpatiocyteWorld(edge_lengths, voxel_radius_);
+ }
+ else
+ {
+ return new SpatiocyteWorld(edge_lengths);
+ }
+ }
+
+ virtual SpatiocyteWorld* create_world(const boost::shared_ptr<Model>& m) const
+ {
+ return extras::generate_world_from_model(*this, m);
+ }
+
+ virtual SpatiocyteSimulator* create_simulator(
+ const boost::shared_ptr<Model>& model,
+ const boost::shared_ptr<world_type>& world) const
+ {
+ return new SpatiocyteSimulator(model, world);
+ }
+
+ virtual SpatiocyteSimulator* create_simulator(
+ const boost::shared_ptr<world_type>& world) const
+ {
+ return new SpatiocyteSimulator(world);
+ }
+
+protected:
+
+ Real voxel_radius_;
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+};
+
+} // spatiocyte
+
+} // ecell4
+
+#endif /* __ECELL4_LATTICE_LATTICE_FACTORY_HPP */
diff --git a/ecell4/spatiocyte/SpatiocyteReactions.cpp b/ecell4/spatiocyte/SpatiocyteReactions.cpp
new file mode 100644
index 0000000..3bb7f28
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteReactions.cpp
@@ -0,0 +1,466 @@
+#include "SpatiocyteReactions.hpp"
+#include "SpatiocyteWorld.hpp"
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+// Utilities
+
+const std::string get_serial(boost::shared_ptr<SpatiocyteWorld> world,
+ const SpatiocyteWorld::coordinate_type coord)
+{
+ const VoxelPool* mtype(world->get_voxel_pool_at(coord));
+ return mtype->is_vacant() ? "" : mtype->species().serial();
+}
+
+const std::string get_location(boost::shared_ptr<SpatiocyteWorld> world,
+ const SpatiocyteWorld::coordinate_type coord)
+{
+ const VoxelPool* mtype(world->get_voxel_pool_at(coord));
+ if (mtype->is_vacant())
+ return "";
+ const VoxelPool* ltype(mtype->location());
+ return ltype->is_vacant() ? "" : ltype->species().serial();
+}
+
+// Application of reactions
+
+ReactionInfo apply_a2b(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p,
+ const Species& product_species)
+{
+ const SpatiocyteWorld::coordinate_type coord(p.second.coordinate());
+ const std::string bloc(world->get_molecule_info(product_species).loc);
+ const std::string aserial(get_serial(world, coord));
+ const std::string aloc(get_location(world, coord));
+ const std::string bserial(product_species.serial());
+
+ ReactionInfo rinfo(world->t());
+
+ if (aserial == bloc || aloc == bloc || aloc == bserial)
+ {
+ // A is the location of B (B can be placed on A),
+ // or A is on the location of B,
+ // or A is on B.
+ rinfo.add_reactant(p);
+
+ if (aserial != bloc)
+ {
+ // Remove A once if A is not the location of B
+ world->remove_voxel(p.second.coordinate());
+ }
+
+ if (aloc != bserial)
+ {
+ // Place a new B-molecule at the position of A
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol(
+ world->new_voxel(product_species, coord));
+ rinfo.add_product(new_mol.first);
+ }
+ else
+ {
+ // When B is the location of A, it's enough to remove A
+ rinfo.add_product(world->get_voxel_at(coord));
+ }
+ }
+ else
+ {
+ // A is NOT on the location of B.
+ // B must be released into a neighbor, which is the location of B
+ std::pair<SpatiocyteWorld::coordinate_type, bool>
+ neighbor(world->check_neighbor(coord, bloc));
+
+ if (neighbor.second)
+ {
+ // The neighbor is the location of B.
+ // Place B at the neighbor, and remove A.
+ rinfo.add_reactant(p);
+
+ world->remove_voxel(p.second.coordinate());
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol(
+ world->new_voxel(product_species, neighbor.first));
+
+ rinfo.add_product(new_mol.first);
+ }
+ }
+ return rinfo;
+}
+
+ReactionInfo apply_a2bc(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p,
+ const Species& product_species0,
+ const Species& product_species1)
+{
+ // A (pinfo) becomes B and C (product_species0 and product_species1)
+ // At least, one of A and B must be placed at the neighbor.
+ const SpatiocyteWorld::coordinate_type coord(p.second.coordinate());
+ const std::string
+ bserial(product_species0.serial()),
+ cserial(product_species1.serial()),
+ bloc(world->get_molecule_info(product_species0).loc),
+ cloc(world->get_molecule_info(product_species1).loc);
+ const std::string aserial(get_serial(world, coord));
+ const std::string aloc(get_location(world, coord));
+
+ ReactionInfo rinfo(world->t());
+
+ if (aserial == bloc || aloc == bloc || aloc == bserial)
+ {
+ // A is the locaiton of B,
+ // or A is on the location of B,
+ // or B is the location of A
+ // C must be placed at the neighbor
+
+ std::pair<SpatiocyteWorld::coordinate_type, bool>
+ neighbor(world->check_neighbor(coord, cloc));
+ const std::string nserial(get_serial(world, neighbor.first));
+ const std::string nloc(get_location(world, neighbor.first));
+
+ if (!neighbor.second)
+ {
+ //TODO: C cannot be on the neighbor.
+ return rinfo;
+ }
+
+ rinfo.add_reactant(p);
+
+ if (aserial != bloc)
+ {
+ // Remove A once if A is not the location of a new B-molecule
+ world->remove_voxel(p.second.coordinate());
+ }
+
+ // No need to remove the neighbor because it's the location of C
+ // world->remove_voxel(neighbor.first);
+
+ if (aloc != bserial)
+ {
+ // Place a new B-molecule at the position of A
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol0(
+ world->new_voxel(product_species0, coord));
+ rinfo.add_product(new_mol0.first);
+ }
+ else
+ {
+ // When B is the location of A, it's enough to remove A
+ rinfo.add_product(world->get_voxel_at(coord));
+ }
+
+ // Place a new C-molecule at the neighbor
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol1(
+ world->new_voxel(product_species1, neighbor.first));
+ rinfo.add_product(new_mol1.first);
+ return rinfo;
+ }
+ else if (aserial == cloc || aloc == cloc || aloc == cserial)
+ {
+ // A is the locaiton of C,
+ // or A is on the location of C,
+ // or C is the location of A
+ // B must be placed at the neighbor
+ std::pair<SpatiocyteWorld::coordinate_type, bool>
+ neighbor(world->check_neighbor(coord, bloc));
+ const std::string nserial(get_serial(world, neighbor.first));
+ const std::string nloc(get_location(world, neighbor.first));
+
+ if (!neighbor.second)
+ {
+ //TODO: B cannot be on the neighbor.
+ return rinfo;
+ }
+
+ rinfo.add_reactant(p);
+
+ if (aserial != cloc)
+ {
+ // Remove A once if A is not the location of a new C-molecule
+ world->remove_voxel(p.second.coordinate());
+ }
+
+ // No need to remove the neighbor because it's the location of B
+ // world->remove_voxel(neighbor.first);
+
+ // Place a new B-molecule at the neighbor
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol0(
+ world->new_voxel(product_species0, neighbor.first));
+ rinfo.add_product(new_mol0.first);
+
+ if (aloc != cserial)
+ {
+ // Place a new C-molecule at the position of A
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol1(
+ world->new_voxel(product_species1, coord));
+ rinfo.add_product(new_mol1.first);
+ }
+ else
+ {
+ // When C is the location of A, it's enough to remove A
+ rinfo.add_product(world->get_voxel_at(coord));
+ }
+ return rinfo;
+ }
+ return rinfo;
+}
+
+ReactionInfo apply_vanishment(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1)
+{
+ ReactionInfo rinfo(world->t());
+ rinfo.add_reactant(p0);
+ rinfo.add_reactant(p1);
+
+ world->remove_voxel(p0.second.coordinate());
+ world->remove_voxel(p1.second.coordinate());
+
+ return rinfo;
+}
+
+ReactionInfo apply_ab2c(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1,
+ const Species& product_species)
+{
+ // A and B (from_info and to_info) become C (product_species)
+ const std::string location(world->get_molecule_info(product_species).loc);
+ const std::string fserial(get_serial(world, p0.second.coordinate()));
+ const std::string floc(get_location(world, p0.second.coordinate()));
+ const std::string tserial(get_serial(world, p1.second.coordinate()));
+ const std::string tloc(get_location(world, p1.second.coordinate()));
+
+ ReactionInfo rinfo(world->t());
+
+ if (tserial == location || tloc == location)
+ {
+ // B is on the location of C, or the location itself.
+ // Place C at the coordinate of B, and remove A.
+ rinfo.add_reactant(p0);
+ rinfo.add_reactant(p1);
+
+ if (tserial != location)
+ {
+ world->remove_voxel(p1.second.coordinate());
+ }
+
+ world->remove_voxel(p0.second.coordinate());
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol(
+ world->new_voxel(product_species, p1.second.coordinate()));
+
+ rinfo.add_product(new_mol.first);
+ }
+ else if (fserial == location || floc == location)
+ {
+ // A is on the location of C, or the location itself.
+ // Place C at the coordinate of A, and remove B.
+ rinfo.add_reactant(p0);
+ rinfo.add_reactant(p1);
+
+ if (fserial != location)
+ {
+ world->remove_voxel(p0.second.coordinate());
+ }
+
+ world->remove_voxel(p1.second.coordinate());
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol(
+ world->new_voxel(product_species, p0.second.coordinate()));
+
+ rinfo.add_product(new_mol.first);
+ }
+ return rinfo;
+}
+
+// For apply_ab2cd
+ReactionInfo apply_ab2cd_in_order(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1,
+ const Species& product_species0,
+ const Species& product_species1,
+ const SpatiocyteWorld::coordinate_type coord0,
+ const SpatiocyteWorld::coordinate_type coord1)
+{
+ ReactionInfo rinfo(world->t());
+ rinfo.add_reactant(p0);
+ rinfo.add_reactant(p1);
+
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol0(
+ world->new_voxel(product_species0, coord0));
+ if (!new_mol0.second)
+ {
+ throw IllegalState("no place for " + product_species0.serial());
+ }
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_mol1(
+ world->new_voxel(product_species1, coord1));
+ if (!new_mol1.second)
+ {
+ throw IllegalState("no place for " + product_species1.serial());
+ }
+
+ rinfo.add_product(new_mol0.first);
+ rinfo.add_product(new_mol1.first);
+
+ return rinfo;
+}
+
+ReactionInfo apply_ab2cd(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1,
+ const Species& product_species0,
+ const Species& product_species1)
+{
+ const SpatiocyteWorld::coordinate_type from_coord(p0.second.coordinate());
+ const SpatiocyteWorld::coordinate_type to_coord(p1.second.coordinate());
+ const std::string aserial(get_serial(world, from_coord));
+ const std::string aloc(get_location(world, from_coord));
+ const std::string bserial(get_serial(world, to_coord));
+ const std::string bloc(get_location(world, to_coord));
+ const std::string cloc(world->get_molecule_info(product_species0).loc);
+ const std::string dloc(world->get_molecule_info(product_species1).loc);
+
+ if (aserial == cloc || aloc == cloc)
+ {
+ if (bserial == dloc || bloc == dloc)
+ {
+ if (aserial != cloc)
+ {
+ // Remove A once if A is not the location of C
+ world->remove_voxel(p0.second.coordinate());
+ }
+ if (bserial != dloc)
+ {
+ // Remove B once if B is not the location of D
+ world->remove_voxel(p1.second.coordinate());
+ }
+ return apply_ab2cd_in_order(
+ world, p0, p1, product_species0, product_species1,
+ from_coord, to_coord);
+ }
+ else
+ {
+ std::pair<SpatiocyteWorld::coordinate_type, bool>
+ neighbor(world->check_neighbor(to_coord, dloc));
+
+ if (neighbor.second)
+ {
+ world->remove_voxel(p1.second.coordinate());
+ if (aserial != cloc)
+ {
+ // Remove A once if A is not the location of C
+ world->remove_voxel(p0.second.coordinate());
+ }
+ return apply_ab2cd_in_order(
+ world, p0, p1, product_species0, product_species1,
+ from_coord, neighbor.first);
+ }
+ }
+ }
+ else if (aserial == dloc || aloc == dloc)
+ {
+ if (bserial == cloc || bloc == dloc)
+ {
+ if (aserial != dloc)
+ {
+ // Remove A once if A is not the location of D
+ world->remove_voxel(p0.second.coordinate());
+ }
+ if (bserial != cloc)
+ {
+ // Remove B once if B is not the location of C
+ world->remove_voxel(p1.second.coordinate());
+ }
+ return apply_ab2cd_in_order(
+ world, p0, p1, product_species0, product_species1,
+ to_coord, from_coord);
+ }
+ else
+ {
+ std::pair<SpatiocyteWorld::coordinate_type, bool>
+ neighbor(world->check_neighbor(to_coord, cloc));
+
+ if (neighbor.second)
+ {
+ world->remove_voxel(p1.second.coordinate());
+ if (aserial != dloc)
+ {
+ // Remove A once if A is not the location of D
+ world->remove_voxel(p0.second.coordinate());
+ }
+ return apply_ab2cd_in_order(
+ world, p0, p1, product_species0, product_species1,
+ neighbor.first, from_coord);
+ }
+ }
+ }
+ else if (bserial == cloc || bloc == cloc)
+ {
+ std::pair<SpatiocyteWorld::coordinate_type, bool>
+ neighbor(world->check_neighbor(to_coord, dloc));
+
+ if (neighbor.second)
+ {
+ world->remove_voxel(p0.second.coordinate());
+ if (bserial != cloc)
+ {
+ // Remove B once if B is not the location of C
+ world->remove_voxel(p1.second.coordinate());
+ }
+ return apply_ab2cd_in_order(
+ world, p0, p1, product_species0, product_species1,
+ to_coord, neighbor.first);
+ }
+ }
+ else if (bserial == dloc || bloc == dloc)
+ {
+ std::pair<SpatiocyteWorld::coordinate_type, bool>
+ neighbor(world->check_neighbor(to_coord, dloc));
+
+ if (neighbor.second)
+ {
+ world->remove_voxel(p0.second.coordinate());
+ if (bserial != dloc)
+ {
+ // Remove B once if B is not the location of D
+ world->remove_voxel(p1.second.coordinate());
+ }
+ return apply_ab2cd_in_order(
+ world, p0, p1, product_species0, product_species1,
+ neighbor.first, to_coord);
+ }
+ }
+ return ReactionInfo(world->t());
+}
+
+ReactionInfo apply_second_order_reaction(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionRule& reaction_rule,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1)
+{
+ const ReactionRule::product_container_type&
+ products(reaction_rule.products());
+
+ switch (products.size())
+ {
+ case 0:
+ return apply_vanishment(world, p0, p1);
+ case 1:
+ return apply_ab2c(world, p0, p1, *(products.begin()));
+ case 2:
+ return apply_ab2cd(world, p0, p1,
+ *(products.begin()), *(++(products.begin())));
+ default:
+ return ReactionInfo(world->t());
+ }
+}
+
+} // spatiocyte
+
+} // ecell4
diff --git a/ecell4/spatiocyte/SpatiocyteReactions.hpp b/ecell4/spatiocyte/SpatiocyteReactions.hpp
new file mode 100644
index 0000000..56b5fdd
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteReactions.hpp
@@ -0,0 +1,124 @@
+#ifndef __ECELL4_SPATIOCYTE_REACTIONS_HPP
+#define __ECELL4_SPATIOCYTE_REACTIONS_HPP
+
+#include <boost/shared_ptr.hpp>
+#include <ecell4/core/VoxelPool.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+class ReactionInfo
+{
+public:
+
+ typedef std::pair<ParticleID, Voxel> particle_id_pair_type;
+ typedef std::vector<particle_id_pair_type> container_type;
+
+public:
+
+ ReactionInfo() : t_(0), reactants_(), products_() {}
+
+ ReactionInfo(const Real t) : t_(t), reactants_(), products_() {}
+
+ ReactionInfo(
+ const Real t,
+ const container_type& reactants,
+ const container_type& products)
+ : t_(t), reactants_(reactants), products_(products) {}
+
+ ReactionInfo(const ReactionInfo& another)
+ : t_(another.t()), reactants_(another.reactants()), products_(another.products()) {}
+
+ Real t() const
+ {
+ return t_;
+ }
+
+ bool has_occurred() const
+ {
+ return reactants_.size() > 0 || products_.size() > 0;
+ }
+
+ const container_type& reactants() const
+ {
+ return reactants_;
+ }
+
+ void add_reactant(const particle_id_pair_type& pid_pair)
+ {
+ reactants_.push_back(pid_pair);
+ }
+
+ const container_type& products() const
+ {
+ return products_;
+ }
+
+ void add_product(const particle_id_pair_type& pid_pair)
+ {
+ products_.push_back(pid_pair);
+ }
+
+protected:
+
+ Real t_;
+ container_type reactants_, products_;
+};
+
+// Application of reactions
+
+class SpatiocyteWorld;
+
+ReactionInfo apply_a2b(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p,
+ const Species& product_species);
+
+ReactionInfo apply_a2bc(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p,
+ const Species& product_species0,
+ const Species& product_species1);
+
+ReactionInfo apply_second_order_reaction(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionRule& reaction_rule,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1);
+
+ReactionInfo apply_vanishment(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1);
+
+ReactionInfo apply_ab2c(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1,
+ const Species& product_species);
+
+// ReactionInfo apply_ab2cd_in_order(
+// boost::shared_ptr<SpatiocyteWorld> world,
+// const ReactionInfo::particle_id_pair_type& p0,
+// const ReactionInfo::particle_id_pair_type& p1,
+// const Species& product_species0,
+// const Species& product_species1,
+// const SpatiocyteWorld::coordinate_type coord0,
+// const SpatiocyteWorld::coordinate_type coord1);
+
+ReactionInfo apply_ab2cd(
+ boost::shared_ptr<SpatiocyteWorld> world,
+ const ReactionInfo::particle_id_pair_type& p0,
+ const ReactionInfo::particle_id_pair_type& p1,
+ const Species& product_species0,
+ const Species& product_species1);
+
+} // spatiocyte
+
+} // ecell4
+
+#endif /* __ECELL4_SPATIOCYTE_REACTIONS_HPP */
diff --git a/ecell4/spatiocyte/SpatiocyteSimulator.cpp b/ecell4/spatiocyte/SpatiocyteSimulator.cpp
new file mode 100644
index 0000000..d0c2e50
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteSimulator.cpp
@@ -0,0 +1,211 @@
+#include "SpatiocyteSimulator.hpp"
+#include "utils.hpp"
+
+#include <algorithm>
+#include <iterator>
+#include <ecell4/core/StructureType.hpp>
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+void SpatiocyteSimulator::initialize()
+{
+ last_reactions_.clear();
+
+ scheduler_.clear();
+ update_alpha_map();
+ const std::vector<Species> species(world_->list_species());
+ for (std::vector<Species>::const_iterator itr(species.begin());
+ itr != species.end(); ++itr)
+ {
+ register_events(*itr);
+ }
+
+
+ const std::vector<ReactionRule>& rules(model_->reaction_rules());
+ for (std::vector<ReactionRule>::const_iterator i(rules.begin());
+ i != rules.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+ if (rr.reactants().size() != 0)
+ {
+ continue;
+ }
+ const boost::shared_ptr<SpatiocyteEvent>
+ zeroth_order_reaction_event(
+ create_zeroth_order_reaction_event(rr, world_->t()));
+ scheduler_.add(zeroth_order_reaction_event);
+ }
+
+ dt_ = scheduler_.next_time() - t();
+}
+
+void SpatiocyteSimulator::update_alpha_map()
+{
+ boost::shared_ptr<Model> model_(model());
+ if (!model_ || !model_->is_static())
+ return;
+
+ const Model::reaction_rule_container_type reaction_rules(model_->reaction_rules());
+ for (Model::reaction_rule_container_type::const_iterator itr(reaction_rules.begin());
+ itr != reaction_rules.end(); ++itr)
+ {
+ const ReactionRule::reactant_container_type& reactants((*itr).reactants());
+ if (reactants.size() != 2)
+ continue;
+
+ const Real alpha(calculate_alpha(*itr, world_));
+ for (int i(0); i < 2; ++i) {
+ const Species& sp(reactants.at(i));
+ alpha_map_type::iterator map_itr(alpha_map_.find(sp));
+ if (map_itr == alpha_map_.end())
+ alpha_map_.insert(alpha_map_type::value_type(sp, alpha));
+ else if ((*map_itr).second > alpha)
+ (*map_itr).second = alpha;
+ }
+ }
+}
+
+void SpatiocyteSimulator::register_events(const Species& sp)
+{
+ if (world_->has_molecule_pool(sp))
+ {
+ //TODO: Call steps only if sp is assigned not to StructureType.
+ alpha_map_type::const_iterator itr(alpha_map_.find(sp));
+ const Real alpha(itr != alpha_map_.end() ? itr->second : 1.0);
+ const boost::shared_ptr<SpatiocyteEvent> step_event(
+ create_step_event(sp, world_->t(), alpha));
+ scheduler_.add(step_event);
+ }
+
+ std::vector<ReactionRule> reaction_rules(model_->query_reaction_rules(sp));
+ for (std::vector<ReactionRule>::const_iterator i(reaction_rules.begin());
+ i != reaction_rules.end(); ++i)
+ {
+ const ReactionRule& rr(*i);
+ const boost::shared_ptr<SpatiocyteEvent>
+ first_order_reaction_event(
+ create_first_order_reaction_event(rr, world_->t()));
+ scheduler_.add(first_order_reaction_event);
+ }
+}
+
+boost::shared_ptr<SpatiocyteEvent> SpatiocyteSimulator::create_step_event(
+ const Species& species, const Real& t, const Real& alpha)
+{
+ boost::shared_ptr<SpatiocyteEvent> event(
+ new StepEvent(model_, world_, species, t, alpha));
+ return event;
+}
+
+boost::shared_ptr<SpatiocyteEvent>
+SpatiocyteSimulator::create_zeroth_order_reaction_event(
+ const ReactionRule& reaction_rule, const Real& t)
+{
+ boost::shared_ptr<SpatiocyteEvent> event(
+ new ZerothOrderReactionEvent(world_, reaction_rule, t));
+ return event;
+}
+
+boost::shared_ptr<SpatiocyteEvent>
+SpatiocyteSimulator::create_first_order_reaction_event(
+ const ReactionRule& reaction_rule, const Real& t)
+{
+ boost::shared_ptr<SpatiocyteEvent> event(new FirstOrderReactionEvent(
+ world_, reaction_rule, t));
+ return event;
+}
+
+void SpatiocyteSimulator::finalize()
+{
+ scheduler_type::events_range events(scheduler_.events());
+ for (scheduler_type::events_range::iterator itr(events.begin());
+ itr != events.end(); ++itr)
+ {
+ const Real queued_time((*itr).second->time() - (*itr).second->dt());
+ StepEvent* step_event(dynamic_cast<StepEvent*>((*itr).second.get()));
+ if (step_event != NULL && queued_time < t())
+ {
+ const Real alpha((t() - queued_time) / (*itr).second->dt());
+ step_event->walk(alpha);
+ }
+ }
+
+ initialize();
+}
+
+void SpatiocyteSimulator::step()
+{
+ step_();
+ dt_ = scheduler_.next_time() - t();
+}
+
+bool SpatiocyteSimulator::step(const Real& upto)
+{
+ if (upto < t())
+ {
+ return false;
+ }
+
+ if (scheduler_.size() > 0 && upto >= scheduler_.top().second->time())
+ {
+ step_();
+ dt_ = scheduler_.next_time() - t();
+ return true;
+ }
+
+ world_->set_t(upto);
+ last_reactions_.clear();
+ dt_ = scheduler_.next_time() - t();
+ finalize();
+ return false;
+}
+
+void SpatiocyteSimulator::step_()
+{
+
+ scheduler_type::value_type top(scheduler_.pop());
+ const Real time(top.second->time());
+ world_->set_t(time);
+ top.second->fire(); // top.second->time_ is updated in fire()
+ set_last_event_(boost::const_pointer_cast<const SpatiocyteEvent>(top.second));
+
+ last_reactions_ = last_event_->reactions();
+
+ std::vector<Species> new_species;
+ for (std::vector<reaction_type>::const_iterator itr(last_reactions().begin());
+ itr != last_reactions().end(); ++itr)
+ for (ReactionInfo::container_type::const_iterator
+ product((*itr).second.products().begin());
+ product != (*itr).second.products().end(); ++product)
+ {
+ const Species& species((*product).second.species());
+ if (!world_->has_species(species))
+ new_species.push_back(species);
+ }
+
+ scheduler_type::events_range events(scheduler_.events());
+ for (scheduler_type::events_range::iterator itr(events.begin());
+ itr != events.end(); ++itr)
+ {
+ (*itr).second->interrupt(time);
+ scheduler_.update(*itr);
+ }
+ scheduler_.add(top.second);
+
+ // update_alpha_map(); // may be performance cost
+ for (std::vector<Species>::const_iterator itr(new_species.begin());
+ itr != new_species.end(); ++itr)
+ {
+ register_events(*itr);
+ }
+
+ num_steps_++;
+}
+
+} // spatiocyte
+
+} // ecell4
diff --git a/ecell4/spatiocyte/SpatiocyteSimulator.hpp b/ecell4/spatiocyte/SpatiocyteSimulator.hpp
new file mode 100644
index 0000000..a3fe7c1
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteSimulator.hpp
@@ -0,0 +1,105 @@
+#ifndef __ECELL4_LATTICE_LATTICE_SIMULATOR_HPP
+#define __ECELL4_LATTICE_LATTICE_SIMULATOR_HPP
+
+#include <numeric>
+#include <boost/shared_ptr.hpp>
+#include <boost/lexical_cast.hpp>
+
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/ReactionRule.hpp>
+#include <ecell4/core/VoxelPool.hpp>
+#include <ecell4/core/SimulatorBase.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/EventScheduler.hpp>
+#include <ecell4/core/get_mapper_mf.hpp>
+
+#include "SpatiocyteWorld.hpp"
+#include "SpatiocyteEvent.hpp"
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+class SpatiocyteSimulator
+ : public SimulatorBase<Model, SpatiocyteWorld>
+{
+public:
+
+ typedef SimulatorBase<Model, SpatiocyteWorld> base_type;
+ typedef SpatiocyteEvent::reaction_type reaction_type;
+ typedef EventSchedulerBase<SpatiocyteEvent> scheduler_type;
+ typedef utils::get_mapper_mf<Species, Real>::type alpha_map_type;
+
+public:
+
+ SpatiocyteSimulator(
+ boost::shared_ptr<Model> model,
+ boost::shared_ptr<SpatiocyteWorld> world)
+ : base_type(model, world)
+ {
+ initialize();
+ }
+
+ SpatiocyteSimulator(
+ boost::shared_ptr<SpatiocyteWorld> world)
+ : base_type(world)
+ {
+ initialize();
+ }
+
+ virtual Real dt() const
+ {
+ return dt_;
+ }
+
+ void initialize();
+ void finalize();
+ void step();
+ bool step(const Real& upto);
+
+ virtual bool check_reaction() const
+ {
+ return last_reactions().size() > 0;
+ }
+
+ const std::vector<SpatiocyteEvent::reaction_type>& last_reactions() const
+ {
+ // return last_event_->reactions();
+ return last_reactions_;
+ }
+
+protected:
+
+ boost::shared_ptr<SpatiocyteEvent> create_step_event(
+ const Species& species, const Real& t, const Real& alpha);
+ boost::shared_ptr<SpatiocyteEvent> create_zeroth_order_reaction_event(
+ const ReactionRule& reaction_rule, const Real& t);
+ boost::shared_ptr<SpatiocyteEvent> create_first_order_reaction_event(
+ const ReactionRule& reaction_rule, const Real& t);
+
+ void step_();
+ void register_events(const Species& species);
+ void update_alpha_map();
+
+ void set_last_event_(boost::shared_ptr<const SpatiocyteEvent> event)
+ {
+ last_event_ = event;
+ }
+
+protected:
+
+ scheduler_type scheduler_; boost::shared_ptr<const SpatiocyteEvent> last_event_;
+ alpha_map_type alpha_map_;
+
+ std::vector<reaction_type> last_reactions_;
+
+ Real dt_;
+};
+
+} // spatiocyte
+
+} // ecell4
+
+#endif /* __ECELL4_LATTICE_LATTICE_SIMULATOR_HPP */
diff --git a/ecell4/spatiocyte/SpatiocyteWorld.cpp b/ecell4/spatiocyte/SpatiocyteWorld.cpp
new file mode 100644
index 0000000..be2fd61
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteWorld.cpp
@@ -0,0 +1,564 @@
+#include <stdexcept>
+#include <fstream>
+
+#include "SpatiocyteWorld.hpp"
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+SpatiocyteWorld* create_spatiocyte_world_cell_list_impl(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const Integer3& matrix_sizes,
+ const boost::shared_ptr<RandomNumberGenerator>& rng)
+{
+ return new SpatiocyteWorld(
+ new LatticeSpaceCellListImpl(edge_lengths, voxel_radius, matrix_sizes), rng);
+}
+
+SpatiocyteWorld* create_spatiocyte_world_vector_impl(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const boost::shared_ptr<RandomNumberGenerator>& rng)
+{
+ return new SpatiocyteWorld(
+ new LatticeSpaceVectorImpl(edge_lengths, voxel_radius), rng);
+}
+
+const Real SpatiocyteWorld::t() const
+{
+ return (*space_).t();
+}
+
+void SpatiocyteWorld::set_t(const Real& t)
+{
+ (*space_).set_t(t);
+}
+
+const Real3& SpatiocyteWorld::edge_lengths() const
+{
+ return (*space_).edge_lengths();
+}
+
+const Real SpatiocyteWorld::volume() const
+{
+ return (*space_).volume();
+}
+
+Integer SpatiocyteWorld::num_species() const
+{
+ return (*space_).num_species();
+}
+
+void SpatiocyteWorld::set_value(const Species& sp, const Real value)
+{
+ const Integer num1 = static_cast<Integer>(value);
+ const Integer num2 = num_molecules_exact(sp);
+ if (num1 > num2)
+ {
+ add_molecules(sp, num1 - num2);
+ }
+ else if (num1 < num2)
+ {
+ remove_molecules(sp, num2 - num1);
+ }
+}
+
+bool SpatiocyteWorld::has_species(const Species &sp) const
+{
+ return (*space_).has_species(sp);
+}
+
+// bool SpatiocyteWorld::has_species_exact(const Species &sp) const
+// {
+// return (*space_).has_species_exact(sp);
+// }
+
+Integer SpatiocyteWorld::num_molecules(const Species& sp) const
+{
+ return (*space_).num_molecules(sp);
+}
+
+Integer SpatiocyteWorld::num_molecules_exact(const Species& sp) const
+{
+ return (*space_).num_molecules_exact(sp);
+}
+
+Integer SpatiocyteWorld::num_particles(const Species& sp) const
+{
+ return (*space_).num_particles(sp);
+}
+
+Integer SpatiocyteWorld::num_particles_exact(const Species& sp) const
+{
+ return (*space_).num_particles_exact(sp);
+}
+
+Integer SpatiocyteWorld::num_particles() const
+{
+ return (*space_).num_particles();
+}
+
+Integer SpatiocyteWorld::num_voxels() const
+{
+ return (*space_).num_voxels();
+}
+
+Integer SpatiocyteWorld::num_voxels(const Species& sp) const
+{
+ return (*space_).num_voxels(sp);
+}
+
+Integer SpatiocyteWorld::num_voxels_exact(const Species& sp) const
+{
+ return (*space_).num_voxels_exact(sp);
+}
+
+bool SpatiocyteWorld::has_particle(const ParticleID& pid) const
+{
+ return (*space_).has_particle(pid);
+}
+
+bool SpatiocyteWorld::has_voxel(const ParticleID& pid) const
+{
+ return (*space_).has_voxel(pid);
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+SpatiocyteWorld::list_particles() const
+{
+ return (*space_).list_particles();
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+SpatiocyteWorld::list_particles(const Species& sp) const
+{
+ return (*space_).list_particles(sp);
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+SpatiocyteWorld::list_particles_exact(const Species& sp) const
+{
+ return (*space_).list_particles_exact(sp);
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+SpatiocyteWorld::list_structure_particles() const
+{
+ const std::vector<Species> structure_species(list_structure_species());
+
+ typedef std::vector<std::vector<std::pair<ParticleID, Particle> > > tmp_type;
+ tmp_type tmp_vector(structure_species.size());
+ Integer num_elements;
+
+ for (std::vector<Species>::const_iterator itr(structure_species.begin());
+ itr != structure_species.end(); ++itr)
+ {
+ std::vector<std::pair<ParticleID, Particle> > tmp(list_particles(*itr));
+ tmp_vector.push_back(tmp);
+ num_elements += tmp.size();
+ }
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ retval.reserve(num_elements);
+ for (tmp_type::const_iterator itr(tmp_vector.begin());
+ itr != tmp_vector.end(); ++itr)
+ {
+ retval.insert(retval.end(), (*itr).begin(), (*itr).end());
+ }
+
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Particle> >
+SpatiocyteWorld::list_non_structure_particles() const
+{
+ const std::vector<Species> non_structure_species(list_non_structure_species());
+
+ typedef std::vector<std::vector<std::pair<ParticleID, Particle> > > tmp_type;
+ tmp_type tmp_vector(non_structure_species.size());
+ Integer num_elements;
+
+ for (std::vector<Species>::const_iterator itr(non_structure_species.begin());
+ itr != non_structure_species.end(); ++itr)
+ {
+ std::vector<std::pair<ParticleID, Particle> > tmp(list_particles(*itr));
+ tmp_vector.push_back(tmp);
+ num_elements += tmp.size();
+ }
+
+ std::vector<std::pair<ParticleID, Particle> > retval;
+ retval.reserve(num_elements);
+ for (tmp_type::const_iterator itr(tmp_vector.begin());
+ itr != tmp_vector.end(); ++itr)
+ {
+ retval.insert(retval.end(), (*itr).begin(), (*itr).end());
+ }
+
+ return retval;
+}
+
+std::vector<Species> SpatiocyteWorld::list_species() const
+{
+ return (*space_).list_species();
+}
+
+std::vector<Species> SpatiocyteWorld::list_non_structure_species() const
+{
+ const std::vector<Species> species(list_species());
+ std::vector<Species> retval;
+ for (std::vector<Species>::const_iterator itr(species.begin());
+ itr != species.end(); ++itr)
+ {
+ if (!find_voxel_pool(*itr)->is_structure())
+ retval.push_back(*itr);
+ }
+ return retval;
+}
+
+std::vector<Species> SpatiocyteWorld::list_structure_species() const
+{
+ const std::vector<Species> species(list_species());
+ std::vector<Species> retval;
+ for (std::vector<Species>::const_iterator itr(species.begin());
+ itr != species.end(); ++itr)
+ {
+ if (find_voxel_pool(*itr)->is_structure())
+ retval.push_back(*itr);
+ }
+ return retval;
+}
+
+std::vector<std::pair<ParticleID, Voxel> > SpatiocyteWorld::list_voxels() const
+{
+ return (*space_).list_voxels();
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+ SpatiocyteWorld::list_voxels(const Species& sp) const
+{
+ return (*space_).list_voxels(sp);
+}
+
+std::vector<std::pair<ParticleID, Voxel> >
+ SpatiocyteWorld::list_voxels_exact(const Species& sp) const
+{
+ return (*space_).list_voxels_exact(sp);
+}
+
+VoxelPool* SpatiocyteWorld::find_voxel_pool(const Species& species)
+{
+ return (*space_).find_voxel_pool(species);
+}
+
+const VoxelPool* SpatiocyteWorld::find_voxel_pool(const Species& species) const
+{
+ return (*space_).find_voxel_pool(species);
+}
+
+VoxelPool* SpatiocyteWorld::get_voxel_pool_at(const coordinate_type& coord) const
+{
+ return (*space_).get_voxel_pool_at(coord);
+}
+
+std::pair<std::pair<ParticleID, Voxel>, bool>
+SpatiocyteWorld::new_voxel(
+ const Species& sp, const coordinate_type& coord)
+{
+ const molecule_info_type minfo(get_molecule_info(sp));
+ return new_voxel(
+ Voxel(sp, coord, minfo.radius, minfo.D, minfo.loc));
+}
+
+std::pair<std::pair<ParticleID, Voxel>, bool>
+SpatiocyteWorld::new_voxel(const Voxel& v)
+{
+ ParticleID pid(sidgen_());
+ const bool is_succeeded(update_voxel(pid, v));
+ return std::make_pair(std::make_pair(pid, v), is_succeeded);
+}
+
+std::pair<std::pair<ParticleID, Voxel>, bool>
+SpatiocyteWorld::new_voxel_structure(const Species& sp, const coordinate_type& coord)
+{
+ const molecule_info_type minfo(get_molecule_info(sp));
+ return new_voxel_structure(
+ Voxel(sp, coord, minfo.radius, minfo.D, minfo.loc));
+}
+
+std::pair<std::pair<ParticleID, Voxel>, bool>
+SpatiocyteWorld::new_voxel_structure(const Voxel& v)
+{
+ const bool is_succeeded(update_voxel(ParticleID(), v));
+ return std::make_pair(std::make_pair(ParticleID(), v), is_succeeded);
+}
+
+std::pair<std::pair<ParticleID, Voxel>, bool>
+SpatiocyteWorld::new_voxel_interface(const Species& sp, const coordinate_type& coord)
+{
+ const molecule_info_type minfo(get_molecule_info(sp));
+ return new_voxel_interface(
+ Voxel(sp, coord, minfo.radius, minfo.D, minfo.loc));
+}
+
+std::pair<std::pair<ParticleID, Voxel>, bool>
+SpatiocyteWorld::new_voxel_interface(const Voxel& v)
+{
+ const bool is_succeeded(update_voxel(ParticleID(), v));
+ return std::make_pair(std::make_pair(ParticleID(), v), is_succeeded);
+}
+
+bool SpatiocyteWorld::add_molecules(const Species& sp, const Integer& num)
+{
+ if (num < 0)
+ {
+ throw std::invalid_argument("The number of molecules must be positive.");
+ }
+
+ const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+
+ Integer count(0);
+ while (count < num)
+ {
+ const coordinate_type coord(inner2coordinate(rng()->uniform_int(0, inner_size() - 1)));
+ //XXX: just for consistency. rather use below
+ // const coordinate_type coord(rng()->uniform_int(0, size() - 1));
+
+ const Voxel v(sp, coord, info.radius, info.D, info.loc);
+
+ if (on_structure(v))
+ {
+ continue;
+ }
+ else if (new_voxel(v).second)
+ {
+ ++count;
+ }
+ }
+ return true;
+}
+
+bool SpatiocyteWorld::add_molecules(
+ const Species& sp, const Integer& num, const boost::shared_ptr<const Shape> shape)
+{
+ if (num < 0)
+ {
+ throw std::invalid_argument("The number of molecules must be positive.");
+ }
+
+ const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+
+ Integer count(0);
+ while (count < num)
+ {
+ const Real3 pos(shape->draw_position(rng_));
+ const Voxel v(sp, position2coordinate(pos), info.radius, info.D, info.loc);
+
+ if (on_structure(v))
+ {
+ continue;
+ }
+ else if (new_voxel(v).second)
+ {
+ ++count;
+ }
+ }
+ return true;
+}
+
+Integer SpatiocyteWorld::add_structure(
+ const Species& sp, const boost::shared_ptr<const Shape> shape)
+{
+ const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+ (*space_).make_structure_type(sp, shape->dimension(), info.loc);
+
+ switch (shape->dimension())
+ {
+ case Shape::THREE:
+ return add_structure3(sp, shape);
+ case Shape::TWO:
+ return add_structure2(sp, shape);
+ case Shape::ONE:
+ case Shape::UNDEF:
+ break;
+ }
+
+ throw NotSupported("The dimension of a shape must be two or three.");
+}
+
+Integer SpatiocyteWorld::add_structure3(const Species& sp, const boost::shared_ptr<const Shape> shape)
+{
+ const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+ Integer count(0);
+ for (coordinate_type inner(0); inner < inner_size(); ++inner) {
+ const coordinate_type coord(inner2coordinate(inner));
+ const Real L(shape->is_inside(coordinate2position(coord)));
+ if (L > 0)
+ continue;
+
+ const Voxel v(sp, coord, info.radius, info.D, info.loc);
+ if (new_voxel_structure(v).second)
+ ++count;
+ }
+ return count;
+}
+
+Integer SpatiocyteWorld::add_structure2(const Species& sp, const boost::shared_ptr<const Shape> shape)
+{
+ const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+ Integer count(0);
+ for (coordinate_type inner(0); inner < inner_size(); ++inner) {
+ const coordinate_type coord(inner2coordinate(inner));
+ if (!is_surface_voxel(coord, shape))
+ continue;
+
+ const Voxel v(sp, coord, info.radius, info.D, info.loc);
+ if (new_voxel_structure(v).second)
+ ++count;
+ }
+ return count;
+}
+
+Integer SpatiocyteWorld::add_interface(const Species& sp)
+{
+ const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+ (*space_).make_interface_type(sp, Shape::UNDEF, info.loc); //XXX: set the dimension properly
+ return 0; //XXX: dummpy
+}
+
+bool SpatiocyteWorld::is_surface_voxel(
+ const coordinate_type coord, const boost::shared_ptr<const Shape> shape) const
+{
+ const Real L(shape->is_inside(coordinate2position(coord)));
+ if (L > 0 || L < -2 * voxel_radius())
+ return false;
+
+ for (Integer i(0); i < 12; ++i)
+ if (shape->is_inside(coordinate2position(get_neighbor(coord, i))) > 0)
+ return true;
+
+ return false;
+}
+
+// TODO
+Integer SpatiocyteWorld::add_neighbors(const Species& sp,
+ const SpatiocyteWorld::coordinate_type center)
+{
+ Integer count(0);
+ const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+ for (Integer i(0); i < 12; ++i)
+ {
+ const coordinate_type n(get_neighbor(center, i));
+ if (new_voxel(Voxel(sp, n, info.radius, info.D, info.loc)).second)
+ {
+ ++count;
+ }
+ else
+ {
+ throw "Error in add_neighbors()";
+ }
+ }
+ return count;
+
+ // Integer count(0);
+ // const SpatiocyteWorld::molecule_info_type info(get_molecule_info(sp));
+ // std::vector<SpatiocyteWorld::coordinate_type> neighbors(
+ // get_neighbors(center));
+ // for (std::vector<SpatiocyteWorld::coordinate_type>::iterator itr(
+ // neighbors.begin()); itr != neighbors.end(); itr++)
+ // {
+ // if (new_voxel(Voxel(sp, *itr, info.radius, info.D, info.loc)).second)
+ // ++count;
+ // else
+ // throw "Error in add_neighbors()";
+ // }
+ // return count;
+}
+// TODO
+
+void SpatiocyteWorld::remove_molecules(const Species& sp, const Integer& num)
+{
+ if (num < 0)
+ {
+ throw std::invalid_argument("The number of molecules must be positive.");
+ }
+
+ const MoleculePool* mtype(find_molecule_pool(sp));
+ if (mtype->size() < num)
+ {
+ throw std::invalid_argument(
+ "The number of molecules cannot be negative.");
+ }
+
+ Integer count(0);
+ while (count < num)
+ {
+ const Integer idx(rng_->uniform_int(0, mtype->size() - 1));
+ if (remove_voxel(mtype->at(idx).coordinate))
+ {
+ ++count;
+ }
+ }
+}
+
+bool SpatiocyteWorld::remove_voxel(const coordinate_type coord)
+{
+ return (*space_).remove_voxel(coord);
+}
+
+bool SpatiocyteWorld::move(
+ const coordinate_type& src, const coordinate_type& dest, const std::size_t candidate)
+{
+ return (*space_).move(src, dest, candidate);
+}
+
+bool SpatiocyteWorld::can_move(const coordinate_type& src,
+ const coordinate_type& dest) const
+{
+ return (*space_).can_move(src, dest);
+}
+
+std::pair<SpatiocyteWorld::coordinate_type, bool>
+SpatiocyteWorld::move_to_neighbor(
+ VoxelPool* const& from_mt, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand)
+{
+ return (*space_).move_to_neighbor(from_mt, loc, info, nrand);
+}
+
+std::pair<SpatiocyteWorld::coordinate_type, bool>
+SpatiocyteWorld::check_neighbor(
+ const coordinate_type coord, const std::string& loc)
+{
+ std::vector<coordinate_type> tmp;
+ tmp.reserve(12);
+ for (unsigned int rnd(0); rnd < 12; ++rnd)
+ {
+ const coordinate_type neighbor(get_neighbor(coord, rnd));
+ const VoxelPool* mt(get_voxel_pool_at(neighbor));
+ const std::string
+ serial(mt->is_vacant() ? "" : mt->species().serial());
+ if (serial == loc)
+ {
+ tmp.push_back(neighbor);
+ }
+ }
+
+ if (tmp.size() == 0)
+ {
+ return std::make_pair(coord, false);
+ }
+
+ return std::make_pair(
+ tmp[rng()->uniform_int(0, tmp.size() - 1)], true);
+
+ // const Integer rnd(rng()->uniform_int(0, 11));
+ // const coordinate_type neighbor(get_neighbor(coord, rnd));
+ // bool flg = find_voxel_pool(neighbor)->is_vacant(); //XXX: loc
+ // return std::make_pair(neighbor, flg);
+}
+
+} // spatiocyte
+
+} // ecell4
diff --git a/ecell4/spatiocyte/SpatiocyteWorld.hpp b/ecell4/spatiocyte/SpatiocyteWorld.hpp
new file mode 100644
index 0000000..b7c827c
--- /dev/null
+++ b/ecell4/spatiocyte/SpatiocyteWorld.hpp
@@ -0,0 +1,611 @@
+#ifndef __ECELL4_LATTICE_LATTICE_WORLD_HPP
+#define __ECELL4_LATTICE_LATTICE_WORLD_HPP
+
+#include <sstream>
+#include <stdexcept>
+#include <boost/shared_ptr.hpp>
+#include <boost/weak_ptr.hpp>
+
+// #include <ecell4/core/LatticeSpace.hpp>
+#include <ecell4/core/LatticeSpaceCellListImpl.hpp>
+#include <ecell4/core/LatticeSpaceVectorImpl.hpp>
+#include <ecell4/core/VoxelPool.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+#include <ecell4/core/SerialIDGenerator.hpp>
+#include <ecell4/core/Model.hpp>
+#include <ecell4/core/Shape.hpp>
+#include <ecell4/core/extras.hpp>
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+struct MoleculeInfo
+{
+ const Real radius;
+ const Real D;
+ const std::string loc;
+};
+
+class SpatiocyteWorld
+ : public Space
+{
+public:
+
+ // typedef LatticeSpaceCellListImpl default_space_type;
+ typedef LatticeSpaceVectorImpl default_space_type;
+
+ typedef MoleculeInfo molecule_info_type;
+
+ typedef LatticeSpace::coordinate_id_pair_type coordinate_id_pair_type;
+ typedef LatticeSpace::coordinate_type coordinate_type;
+
+public:
+
+ SpatiocyteWorld(const Real3& edge_lengths, const Real& voxel_radius,
+ const boost::shared_ptr<RandomNumberGenerator>& rng)
+ : space_(new default_space_type(edge_lengths, voxel_radius)), rng_(rng)
+ {
+ ; // do nothing
+ }
+
+ SpatiocyteWorld(const Real3& edge_lengths, const Real& voxel_radius)
+ : space_(new default_space_type(edge_lengths, voxel_radius))
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ (*rng_).seed();
+ }
+
+ SpatiocyteWorld(const Real3& edge_lengths = Real3(1, 1, 1))
+ : space_(new default_space_type(edge_lengths, edge_lengths[0] / 100)) //XXX: sloppy default
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ (*rng_).seed();
+ }
+
+ SpatiocyteWorld(const std::string filename)
+ : space_(new default_space_type(Real3(1, 1, 1), 1 / 100)) //XXX: sloppy default
+ {
+ rng_ = boost::shared_ptr<RandomNumberGenerator>(
+ new GSLRandomNumberGenerator());
+ this->load(filename);
+ }
+
+ SpatiocyteWorld(LatticeSpace* space,
+ const boost::shared_ptr<RandomNumberGenerator>& rng)
+ : space_(space), rng_(rng)
+ {
+ ; // do nothing
+ }
+
+ /**
+ * draw attributes of species and return it as a molecule info.
+ * @param sp a species
+ * @return info a molecule info
+ */
+ MoleculeInfo get_molecule_info(const Species& sp) const
+ {
+ const bool with_D(sp.has_attribute("D"));
+ const bool with_radius(sp.has_attribute("radius"));
+ const bool with_loc(sp.has_attribute("location"));
+
+ Real radius(voxel_radius()), D(0.0);
+ std::string loc("");
+
+ if (with_D && with_radius)
+ {
+ radius = std::atof(sp.get_attribute("radius").c_str());
+ D = std::atof(sp.get_attribute("D").c_str());
+
+ if (with_loc)
+ {
+ loc = sp.get_attribute("location");
+ }
+ }
+ else
+ {
+ if (with_D)
+ {
+ D = std::atof(sp.get_attribute("D").c_str());
+ }
+
+ if (with_radius)
+ {
+ radius = std::atof(sp.get_attribute("radius").c_str());
+ }
+
+ if (with_loc)
+ {
+ loc = sp.get_attribute("location");
+ }
+
+ if (boost::shared_ptr<Model> bound_model = lock_model())
+ {
+ Species attributed(bound_model->apply_species_attributes(sp));
+ if (!with_D && attributed.has_attribute("D"))
+ {
+ D = std::atof(attributed.get_attribute("D").c_str());
+ }
+ if (!with_radius && attributed.has_attribute("radius"))
+ {
+ radius = std::atof(
+ attributed.get_attribute("radius").c_str());
+ }
+ if (!with_loc && attributed.has_attribute("location"))
+ {
+ loc = attributed.get_attribute("location");
+ }
+ }
+ }
+
+ MoleculeInfo info = {radius, D, loc};
+ return info;
+ }
+
+ const Real t() const;
+ void set_t(const Real& t);
+
+ const Real3& edge_lengths() const;
+ const Real volume() const;
+ Integer num_species() const;
+ bool has_species(const Species &sp) const;
+ // bool has_species_exact(const Species &sp) const;
+
+ Integer num_molecules(const Species& sp) const;
+ Integer num_molecules_exact(const Species& sp) const;
+ Integer num_particles() const;
+ Integer num_particles(const Species& sp) const;
+ Integer num_particles_exact(const Species& sp) const;
+ Integer num_voxels() const;
+ Integer num_voxels(const Species& sp) const;
+ Integer num_voxels_exact(const Species& sp) const;
+
+ void set_value(const Species& sp, const Real value);
+
+ Real get_value(const Species& sp) const
+ {
+ return (*space_).get_value(sp);
+ }
+
+ Real get_value_exact(const Species& sp) const
+ {
+ return (*space_).get_value_exact(sp);
+ }
+
+ /**
+ * create and add a new particle
+ * @param p a particle
+ * @return a pair of a pair of pid (a particle id) and p (a particle)
+ * and bool (if it's succeeded or not)
+ */
+ std::pair<std::pair<ParticleID, Particle>, bool>
+ new_particle(const Particle& p)
+ {
+ // ParticleID pid(sidgen_());
+ // const bool is_succeeded(update_particle(pid, p));
+ // return std::make_pair(get_particle(pid), is_succeeded);
+ const molecule_info_type minfo(get_molecule_info(p.species()));
+ const Voxel v(
+ p.species(), position2coordinate(p.position()), p.radius(), p.D(), minfo.loc);
+ if ((*space_).on_structure(v))
+ {
+ return std::make_pair(std::make_pair(ParticleID(), p), false);
+ }
+ const std::pair<std::pair<ParticleID, Voxel>, bool> retval = new_voxel(v);
+ return std::make_pair(std::make_pair(retval.first.first, p), retval.second);
+ }
+
+ std::pair<std::pair<ParticleID, Particle>, bool>
+ new_particle(const Species& sp, const Real3& pos)
+ {
+ const MoleculeInfo info(get_molecule_info(sp));
+ return new_particle(Particle(sp, pos, info.radius, info.D));
+ }
+
+ std::pair<ParticleID, Particle> get_particle(const ParticleID& pid) const
+ {
+ return (*space_).get_particle(pid);
+ }
+
+ std::pair<ParticleID, Voxel> get_voxel(const ParticleID& pid) const
+ {
+ return (*space_).get_voxel(pid);
+ }
+
+ std::pair<ParticleID, Voxel> get_voxel_at(const coordinate_type& coord) const
+ {
+ return (*space_).get_voxel_at(coord);
+ }
+
+ bool remove_particle(const ParticleID& pid)
+ {
+ return (*space_).remove_particle(pid);
+ }
+
+ bool remove_voxel(const ParticleID& pid)
+ {
+ return (*space_).remove_voxel(pid);
+ }
+
+ bool has_voxel(const ParticleID& pid) const;
+ bool has_particle(const ParticleID& pid) const;
+
+ std::vector<std::pair<ParticleID, Particle> > list_particles() const;
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Particle> >
+ list_particles_exact(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Particle> > list_structure_particles() const;
+ std::vector<std::pair<ParticleID, Particle> > list_non_structure_particles() const;
+
+ bool update_particle(const ParticleID& pid, const Particle& p)
+ {
+ const molecule_info_type minfo(get_molecule_info(p.species()));
+ return update_voxel(pid, Voxel(p.species(),
+ position2coordinate(p.position()), p.radius(), p.D(), minfo.loc));
+ }
+
+ std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels() const;
+ std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels(const Species& sp) const;
+ std::vector<std::pair<ParticleID, Voxel> >
+ list_voxels_exact(const Species& sp) const;
+
+ std::vector<Species> list_species() const;
+ std::vector<Species> list_non_structure_species() const;
+ std::vector<Species> list_structure_species() const;
+ // std::vector<coordinate_type> list_coords(const Species& sp) const;
+
+ bool has_molecule_pool(const Species& sp) const
+ {
+ return (*space_).has_molecule_pool(sp);
+ }
+
+ MoleculePool* find_molecule_pool(const Species& species)
+ {
+ return (*space_).find_molecule_pool(species);
+ }
+
+ const MoleculePool* find_molecule_pool(const Species& species) const
+ {
+ return (*space_).find_molecule_pool(species);
+ }
+
+ VoxelPool* find_voxel_pool(const Species& species);
+ const VoxelPool* find_voxel_pool(const Species& species) const;
+ VoxelPool* get_voxel_pool_at(const coordinate_type& coord) const;
+
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_voxel(const Voxel& v);
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_voxel(const Species& sp, const coordinate_type& coord);
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_voxel_structure(const Species& sp, const coordinate_type& coord);
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_voxel_structure(const Voxel& v);
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_voxel_interface(const Species& sp, const coordinate_type& coord);
+ std::pair<std::pair<ParticleID, Voxel>, bool> new_voxel_interface(const Voxel& v);
+
+ bool add_molecules(const Species& sp, const Integer& num);
+ bool add_molecules(const Species& sp, const Integer& num, const boost::shared_ptr<const Shape> shape);
+ Integer add_structure(const Species& sp, const boost::shared_ptr<const Shape> shape);
+ Integer add_interface(const Species& sp);
+ Integer add_neighbors(const Species& sp, const coordinate_type center); // TODO
+
+ void remove_molecules(const Species& sp, const Integer& num);
+ // void remove_molecules_exact(const Species& sp, const Integer& num);
+ bool remove_voxel(const coordinate_type coord);
+
+ bool move(const coordinate_type& src, const coordinate_type& dest,
+ const std::size_t candidate=0);
+ bool can_move(const coordinate_type& src, const coordinate_type& dest) const;
+
+ // std::pair<coordinate_type, bool> move_to_neighbor(
+ // coordinate_type coord, Integer nrand);
+ // std::pair<coordinate_type, bool> move_to_neighbor(
+ // coordinate_id_pair_type& info, Integer nrand);
+ // std::pair<std::pair<coordinate_id_pair_type, coordinate_type>, bool>
+ // move_to_neighbor(VoxelPool* mtype, Integer index);
+ std::pair<coordinate_type, bool> move_to_neighbor(
+ VoxelPool* const& from_mt, VoxelPool* const& loc,
+ coordinate_id_pair_type& info, const Integer nrand);
+
+ coordinate_type get_neighbor(coordinate_type coord, Integer nrand) const
+ {
+ return (*space_).get_neighbor(coord, nrand);
+ }
+
+ coordinate_type get_neighbor_boundary(
+ coordinate_type coord, Integer nrand) const
+ {
+ return (*space_).get_neighbor_boundary(coord, nrand);
+ }
+
+ std::pair<coordinate_type, bool> check_neighbor(
+ const coordinate_type coord, const std::string& loc);
+ // bool update_molecule(coordinate_type at, Species species);
+
+ const Species& draw_species(const Species& pttrn) const;
+
+ // std::pair<std::pair<ParticleID, Voxel>, bool> place_voxel(
+ // const Species& sp, const coordinate_type& coord)
+ // {
+ // const molecule_info_type& info(get_molecule_info(sp));
+ // return new_voxel(ecell4::Voxel(sp, coord, info.radius, info.D));
+ // }
+
+ // void update_voxel(const Voxel& v)
+ // {
+ // (*space_).update_voxel(v);
+ // }
+
+ bool update_voxel(const ParticleID& pid, const Voxel& v)
+ {
+ return (*space_).update_voxel(pid, v);
+ }
+
+ Real voxel_radius() const
+ {
+ return (*space_).voxel_radius();
+ }
+
+ Real voxel_volume() const
+ {
+ return (*space_).voxel_volume();
+ }
+
+ Real unit_area() const
+ {
+ return (*space_).unit_area();
+ }
+
+ Real get_volume(const Species& sp) const
+ {
+ if (!has_species(sp) || !find_molecule_pool(sp)->is_structure())
+ {
+ return 0.0;
+ }
+ return (*space_).get_volume(sp);
+ }
+
+ Real3 actual_lengths() const
+ {
+ return (*space_).actual_lengths();
+ }
+
+ boost::shared_ptr<RandomNumberGenerator> rng()
+ {
+ return rng_;
+ }
+
+ const Integer size() const
+ {
+ return (*space_).size();
+ }
+
+ const Integer3 shape() const
+ {
+ return (*space_).shape();
+ }
+
+ const Integer inner_size() const
+ {
+ return (*space_).inner_size();
+ }
+
+ // TODO
+ // const Integer3 inner_shape() const
+ // {
+ // return (*space_).inner_shape();
+ // }
+
+ const coordinate_type inner2coordinate(const coordinate_type inner)
+ {
+ return (*space_).inner2coordinate(inner);
+ }
+
+ coordinate_type position2coordinate(const Real3& pos) const
+ {
+ return (*space_).position2coordinate(pos);
+ }
+
+ const Real3 coordinate2position(const coordinate_type& coord) const
+ {
+ return (*space_).coordinate2position(coord);
+ }
+
+ /**
+ * temp
+ */
+
+ const molecule_info_type get_molecule_info(const VoxelPool* mt) const
+ {
+ const std::string loc(
+ mt->location()->is_vacant() ? "" : mt->location()->species().serial());
+ molecule_info_type info = {mt->radius(), mt->D(), loc};
+ return info;
+ }
+
+ std::pair<ParticleID, Voxel> make_pid_voxel_pair(
+ const VoxelPool* mt, const coordinate_type& coord) const
+ {
+ const ParticleID pid(mt->get_particle_id(coord));
+ const coordinate_id_pair_type info(pid, coord);
+ return make_pid_voxel_pair(mt, info);
+ }
+
+ std::pair<ParticleID, Voxel> make_pid_voxel_pair(
+ const VoxelPool* mt, const coordinate_id_pair_type& info) const
+ {
+ const std::string loc(
+ mt->location()->is_vacant() ? "" : mt->location()->species().serial());
+ return std::make_pair<ParticleID, Voxel>(
+ ParticleID(info.pid),
+ Voxel(mt->species(), info.coordinate, mt->radius(), mt->D(), loc));
+ }
+
+ std::pair<ParticleID, Voxel> choice(const Species& sp)
+ {
+ const MoleculePool* mt(find_molecule_pool(sp));
+ const Integer i(rng_->uniform_int(0, mt->size() - 1));
+ const coordinate_id_pair_type& info(mt->at(i));
+ return make_pid_voxel_pair(mt, info);
+ }
+
+ // bool on_structure(const Species& sp, const coordinate_type& coord)
+ // {
+ // const molecule_info_type minfo(get_molecule_info(sp));
+ // return on_structure(
+ // Voxel(sp, coord, minfo.radius, minfo.D, minfo.loc));
+ // }
+
+ bool on_structure(const Voxel& v)
+ {
+ return (*space_).on_structure(v);
+ }
+
+ /*
+ * HDF5 Save
+ */
+ void save(const std::string& filename) const
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fout(new H5::H5File(filename.c_str(), H5F_ACC_TRUNC));
+ rng_->save(fout.get());
+ sidgen_.save(fout.get());
+ boost::scoped_ptr<H5::Group>
+ group(new H5::Group(fout->createGroup("LatticeSpace")));
+ (*space_).save_hdf5(group.get());
+ extras::save_version_information(fout.get(), std::string("ecell4-spatiocyte-") + std::string(ECELL4_VERSION));
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ void load(const std::string& filename)
+ {
+#ifdef WITH_HDF5
+ boost::scoped_ptr<H5::H5File>
+ fin(new H5::H5File(filename.c_str(), H5F_ACC_RDONLY));
+
+ const std::string required = "ecell4-spatiocyte-4.1.0";
+ try
+ {
+ const std::string version = extras::load_version_information(*fin);
+ if (!extras::check_version_information(version, required))
+ {
+ std::stringstream ss;
+ ss << "The version of the given file [" << version
+ << "] is too old. [" << required << "] or later is required.";
+ throw NotSupported(ss.str());
+ }
+ }
+ catch(H5::GroupIException not_found_error)
+ {
+ throw NotFound("No version information was found.");
+ }
+
+ const H5::Group group(fin->openGroup("LatticeSpace"));
+ (*space_).load_hdf5(group);
+ sidgen_.load(*fin);
+ rng_->load(*fin);
+#else
+ throw NotSupported(
+ "This method requires HDF5. The HDF5 support is turned off.");
+#endif
+ }
+
+ void bind_to(boost::shared_ptr<Model> model)
+ {
+ if (boost::shared_ptr<Model> bound_model = lock_model())
+ {
+ if (bound_model.get() != model.get())
+ {
+ std::cerr << "Warning: Model already bound to SpatiocyteWorld"
+ << std::endl;
+ }
+ }
+
+ model_ = model;
+ }
+
+ boost::shared_ptr<Model> lock_model() const
+ {
+ return model_.lock();
+ }
+
+ /**
+ * static members
+ */
+ static inline Real calculate_voxel_volume(const Real r)
+ {
+ return LatticeSpace::calculate_voxel_volume(r);
+ }
+
+ static inline Real3 calculate_hcp_lengths(const Real voxel_radius)
+ {
+ return LatticeSpace::calculate_hcp_lengths(voxel_radius);
+ }
+
+ static inline Integer3 calculate_shape(const Real3& edge_lengths, const Real& voxel_radius)
+ {
+ return LatticeSpace::calculate_shape(edge_lengths, voxel_radius, true);
+ }
+
+ static inline Real calculate_volume(const Real3& edge_lengths, const Real& voxel_radius)
+ {
+ return LatticeSpace::calculate_volume(edge_lengths, voxel_radius, true);
+ }
+
+protected:
+
+ Integer add_structure2(const Species& sp, const boost::shared_ptr<const Shape> shape);
+ Integer add_structure3(const Species& sp, const boost::shared_ptr<const Shape> shape);
+ bool is_surface_voxel(const coordinate_type coord,
+ const boost::shared_ptr<const Shape> shape) const;
+
+protected:
+
+ boost::scoped_ptr<LatticeSpace> space_;
+ boost::shared_ptr<RandomNumberGenerator> rng_;
+ SerialIDGenerator<ParticleID> sidgen_;
+
+ boost::weak_ptr<Model> model_;
+};
+
+SpatiocyteWorld* create_spatiocyte_world_cell_list_impl(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const Integer3& matrix_sizes,
+ const boost::shared_ptr<RandomNumberGenerator>& rng);
+SpatiocyteWorld* create_spatiocyte_world_vector_impl(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const boost::shared_ptr<RandomNumberGenerator>& rng);
+
+/**
+ * Alias functions for Cython
+ */
+
+inline SpatiocyteWorld* create_spatiocyte_world_cell_list_impl_alias(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const Integer3& matrix_sizes,
+ const boost::shared_ptr<RandomNumberGenerator>& rng)
+{
+ return create_spatiocyte_world_cell_list_impl(
+ edge_lengths, voxel_radius, matrix_sizes, rng);
+}
+
+inline SpatiocyteWorld* create_spatiocyte_world_vector_impl_alias(
+ const Real3& edge_lengths, const Real& voxel_radius,
+ const boost::shared_ptr<RandomNumberGenerator>& rng)
+{
+ return create_spatiocyte_world_vector_impl(edge_lengths, voxel_radius, rng);
+}
+
+} // spatiocyte
+
+} // ecell4
+
+#endif /* __ECELL4_LATTICE_LATTICE_WORLD_HPP */
diff --git a/ecell4/spatiocyte/StepEvent.cpp b/ecell4/spatiocyte/StepEvent.cpp
new file mode 100644
index 0000000..8726b54
--- /dev/null
+++ b/ecell4/spatiocyte/StepEvent.cpp
@@ -0,0 +1,211 @@
+#include "SpatiocyteEvent.hpp"
+#include "utils.hpp"
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+StepEvent::StepEvent(boost::shared_ptr<Model> model, boost::shared_ptr<SpatiocyteWorld> world,
+ const Species& species, const Real& t, const Real alpha)
+ : SpatiocyteEvent(t), model_(model), world_(world), species_(species), alpha_(alpha)
+{
+ const SpatiocyteWorld::molecule_info_type
+ minfo(world_->get_molecule_info(species));
+ const Real R(minfo.radius);
+ const Real D(minfo.D);
+ const VoxelPool* mtype(world_->find_voxel_pool(species));
+ // const Real R(world_->voxel_radius());
+ // Real D = boost::lexical_cast<Real>(species.get_attribute("D"));
+ if (D <= 0)
+ {
+ dt_ = inf;
+ } else if(mtype->get_dimension() == Shape::THREE) {
+ dt_ = 2 * R * R / 3 / D * alpha_;
+ } else if(mtype->get_dimension() == Shape::TWO) {
+ // TODO: Regular Lattice
+ // dt_ = pow((2*sqrt(2.0)+4*sqrt(3.0)+3*sqrt(6.0)+sqrt(22.0))/
+ // (6*sqrt(2.0)+4*sqrt(3.0)+3*sqrt(6.0)), 2) * R * R / D * alpha_;
+ dt_ = R * R / D * alpha_;
+ } else if(mtype->get_dimension() == Shape::ONE) {
+ dt_ = 2 * R * R / D * alpha_;
+ }
+ else
+ {
+ throw NotSupported(
+ "The dimension of a structure must be two or three.");
+ }
+
+ time_ = t + dt_;
+ // time_ = t;
+
+ nids_.clear();
+ for (unsigned int i(0); i < 12; ++i)
+ nids_.push_back(i);
+}
+
+void StepEvent::fire_()
+{
+ walk(alpha_);
+ time_ += dt_;
+}
+
+void StepEvent::walk(const Real& alpha)
+{
+ if (alpha < 0 || alpha > 1)
+ {
+ return; // INVALID ALPHA VALUE
+ }
+
+ const boost::shared_ptr<RandomNumberGenerator>& rng(world_->rng());
+ const MoleculePool* mtype(world_->find_molecule_pool(species_));
+
+ if (mtype->get_dimension() == Shape::THREE)
+ walk_in_space_(mtype, alpha);
+ else // dimension == TWO, etc.
+ walk_on_surface_(mtype, alpha);
+}
+
+void StepEvent::walk_in_space_(const MoleculePool* mtype, const Real& alpha)
+{
+ const boost::shared_ptr<RandomNumberGenerator>& rng(world_->rng());
+ MoleculePool::container_type voxels;
+ copy(mtype->begin(), mtype->end(), back_inserter(voxels));
+
+ std::size_t idx(0);
+ for (MoleculePool::container_type::iterator itr(voxels.begin());
+ itr != voxels.end(); ++itr)
+ {
+ const Integer rnd(rng->uniform_int(0, 11));
+ const SpatiocyteWorld::coordinate_id_pair_type& info(*itr);
+ if (world_->get_voxel_pool_at(info.coordinate) != mtype)
+ {
+ // should skip if a voxel is not the target species.
+ // when reaction has occured before, a voxel can be changed.
+ continue;
+ }
+ const SpatiocyteWorld::coordinate_type neighbor(
+ world_->get_neighbor_boundary(info.coordinate, rnd));
+ if (world_->can_move(info.coordinate, neighbor))
+ {
+ if (rng->uniform(0,1) <= alpha)
+ world_->move(info.coordinate, neighbor, /*candidate=*/idx);
+ }
+ else
+ {
+ attempt_reaction_(info, neighbor, alpha);
+ }
+ ++idx;
+ }
+}
+
+void StepEvent::walk_on_surface_(const MoleculePool* mtype, const Real& alpha)
+{
+ const boost::shared_ptr<RandomNumberGenerator>& rng(world_->rng());
+ MoleculePool::container_type voxels;
+ copy(mtype->begin(), mtype->end(), back_inserter(voxels));
+
+ const VoxelPool* location(mtype->location());
+ std::size_t idx(0);
+ for (MoleculePool::container_type::iterator itr(voxels.begin());
+ itr != voxels.end(); ++itr)
+ {
+ const SpatiocyteWorld::coordinate_id_pair_type& info(*itr);
+ if (world_->get_voxel_pool_at(info.coordinate) != mtype)
+ {
+ // should skip if a voxel is not the target species.
+ // when reaction has occured before, a voxel can be changed.
+ continue;
+ }
+
+ ecell4::shuffle(*(rng.get()), nids_);
+ for (std::vector<unsigned int>::const_iterator itr(nids_.begin());
+ itr != nids_.end(); ++itr)
+ {
+ const SpatiocyteWorld::coordinate_type neighbor(
+ world_->get_neighbor_boundary(info.coordinate, *itr));
+ const VoxelPool* target(world_->get_voxel_pool_at(neighbor));
+
+ if (target->get_dimension() > mtype->get_dimension())
+ continue;
+
+ if (world_->can_move(info.coordinate, neighbor))
+ {
+ if (rng->uniform(0,1) <= alpha)
+ world_->move(info.coordinate, neighbor, /*candidate=*/idx);
+ }
+ else
+ {
+ attempt_reaction_(info, neighbor, alpha);
+ }
+ break;
+ }
+ ++idx;
+ }
+}
+
+std::pair<StepEvent::attempt_reaction_result_type, StepEvent::reaction_type>
+StepEvent::attempt_reaction_(
+ const SpatiocyteWorld::coordinate_id_pair_type& info,
+ const SpatiocyteWorld::coordinate_type to_coord,
+ const Real& alpha)
+{
+ const VoxelPool* from_mt(
+ world_->get_voxel_pool_at(info.coordinate));
+ const VoxelPool* to_mt(
+ world_->get_voxel_pool_at(to_coord));
+
+ if (to_mt->is_vacant())
+ {
+ return std::make_pair(NO_REACTION, reaction_type());
+ }
+
+ const Species& speciesA(from_mt->species());
+ const Species& speciesB(to_mt->species());
+
+ const std::vector<ReactionRule> rules(
+ model_->query_reaction_rules(speciesA, speciesB));
+
+ if (rules.empty())
+ {
+ return std::make_pair(NO_REACTION, reaction_type());
+ }
+
+ const Real factor(calculate_dimensional_factor(from_mt, to_mt,
+ boost::const_pointer_cast<const SpatiocyteWorld>(world_)));
+
+ const Real rnd(world_->rng()->uniform(0,1));
+ Real accp(0.0);
+ for (std::vector<ReactionRule>::const_iterator itr(rules.begin()); itr != rules.end(); ++itr)
+ {
+ const Real k((*itr).k());
+ const Real P(k * factor * alpha);
+ accp += P;
+ if (accp > 1)
+ {
+ std::cerr << "The total acceptance probability [" << accp
+ << "] exceeds 1 for '" << speciesA.serial()
+ << "' and '" << speciesB.serial() << "'." << std::endl;
+ }
+ if (accp >= rnd)
+ {
+ ReactionInfo rinfo(apply_second_order_reaction(
+ world_, *itr,
+ world_->make_pid_voxel_pair(from_mt, info),
+ world_->make_pid_voxel_pair(to_mt, to_coord)));
+ if (rinfo.has_occurred())
+ {
+ reaction_type reaction(std::make_pair(*itr, rinfo));
+ push_reaction(reaction);
+ return std::make_pair(REACTION_SUCCEEDED, reaction);
+ }
+ return std::make_pair(REACTION_FAILED, std::make_pair(*itr, rinfo));
+ }
+ }
+ return std::make_pair(REACTION_FAILED, reaction_type());
+}
+
+} // spatiocyte
+
+} // ecell4
diff --git a/ecell4/spatiocyte/samples/CMakeLists.txt b/ecell4/spatiocyte/samples/CMakeLists.txt
new file mode 100644
index 0000000..5d3eb6d
--- /dev/null
+++ b/ecell4/spatiocyte/samples/CMakeLists.txt
@@ -0,0 +1,5 @@
+add_executable(simple_lattice simple_lattice.cpp)
+target_link_libraries(simple_lattice ecell4-spatiocyte)
+
+add_executable(diffusion diffusion.cpp)
+target_link_libraries(diffusion ecell4-spatiocyte)
diff --git a/ecell4/spatiocyte/samples/diffusion.cpp b/ecell4/spatiocyte/samples/diffusion.cpp
new file mode 100644
index 0000000..25a0493
--- /dev/null
+++ b/ecell4/spatiocyte/samples/diffusion.cpp
@@ -0,0 +1,64 @@
+#include <iostream>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+#include <ecell4/spatiocyte/SpatiocyteWorld.hpp>
+#include <ecell4/spatiocyte/SpatiocyteSimulator.hpp>
+typedef ecell4::spatiocyte::SpatiocyteWorld world_type;
+typedef ecell4::spatiocyte::SpatiocyteSimulator simulator_type;
+
+namespace ecell4
+{
+
+void run()
+{
+ const Real world_size(1);
+ const Real3 edge_lengths(world_size, world_size, world_size);
+ const Real voxel_radius(0.0025);
+
+ const Integer N(60);
+
+ const std::string D("1.0"), radius("0.0025");
+
+ Species sp("A", radius, D);
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ boost::shared_ptr<RandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ rng->seed(0);
+ // rng->seed(time(NULL));
+
+ // boost::shared_ptr<world_type> world(
+ // new world_type(edge_lengths, voxel_radius, rng));
+ // boost::shared_ptr<world_type> world(
+ // create_spatiocyte_world_vector_impl(edge_lengths, voxel_radius, rng));
+ boost::shared_ptr<world_type> world(
+ ecell4::spatiocyte::create_spatiocyte_world_cell_list_impl(
+ edge_lengths, voxel_radius, Integer3(5, 5, 5), rng));
+
+ std::cout << "total size = " << world->inner_size() << std::endl;
+
+ world->add_molecules(sp, N);
+
+ simulator_type sim(model, world);
+ std::cout << "dt = " << sim.dt() << std::endl;
+ for (unsigned int i(0); i != 1000; ++i)
+ {
+ sim.step();
+ }
+
+ // while (sim.step(1.0)) ; // do nothing
+}
+
+} // ecell4
+
+/**
+ * main function
+ */
+int main(int argc, char** argv)
+{
+ ecell4::run();
+}
diff --git a/ecell4/spatiocyte/samples/simple_lattice.cpp b/ecell4/spatiocyte/samples/simple_lattice.cpp
new file mode 100644
index 0000000..3174041
--- /dev/null
+++ b/ecell4/spatiocyte/samples/simple_lattice.cpp
@@ -0,0 +1,79 @@
+#include <iostream>
+#include <boost/shared_ptr.hpp>
+
+#include <ecell4/core/NetworkModel.hpp>
+#include <ecell4/core/Real3.hpp>
+#include <ecell4/core/RandomNumberGenerator.hpp>
+
+#include <ecell4/spatiocyte/SpatiocyteSimulator.hpp>
+typedef ecell4::spatiocyte::SpatiocyteWorld world_type;
+typedef ecell4::spatiocyte::SpatiocyteSimulator simulator_type;
+
+namespace ecell4
+{
+
+void run()
+{
+ const Real world_size(1e-6);
+ const Real3 edge_lengths(world_size, world_size, world_size);
+ const Real volume(world_size * world_size * world_size);
+ const Real voxel_radius(2.5e-9);
+
+ const Integer N(60);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ //const Real kd(0.1), U(0.5);
+ const Real kd(0.5), U(0.5);
+ const Real ka(kd * volume * (1 - U) / (U * U * N));
+
+ Species sp1("A", radius, D), sp2("B", radius, D), sp3("C", radius, D);
+ ReactionRule rr1(create_unbinding_reaction_rule(sp1, sp2, sp3, kd)),
+ rr2(create_binding_reaction_rule(sp2, sp3, sp1, ka));
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+ model->add_reaction_rule(rr1);
+ model->add_reaction_rule(rr2);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ rng->seed(time(NULL));
+
+ boost::shared_ptr<world_type> world(
+ new world_type(edge_lengths, voxel_radius, rng));
+
+ world->add_molecules(sp1, N);
+
+ simulator_type sim(model, world);
+
+ Real next_time(0.0), dt(0.02);
+ std::cout << sim.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ for (unsigned int i(0); i < 100; ++i)
+ {
+ next_time += dt;
+ while (sim.step(next_time)) {}
+
+ std::cout << sim.t()
+ << "\t" << world->num_molecules(sp1)
+ << "\t" << world->num_molecules(sp2)
+ << "\t" << world->num_molecules(sp3)
+ << std::endl;
+ }
+}
+
+} // ecell4
+
+/**
+ * main function
+ */
+int main(int argc, char** argv)
+{
+ ecell4::run();
+}
diff --git a/ecell4/spatiocyte/tests/CMakeLists.txt b/ecell4/spatiocyte/tests/CMakeLists.txt
new file mode 100644
index 0000000..d45c126
--- /dev/null
+++ b/ecell4/spatiocyte/tests/CMakeLists.txt
@@ -0,0 +1,16 @@
+set(TEST_NAMES
+ SpatiocyteSimulator_test SpatiocyteWorld_test)
+
+set(test_library_dependencies)
+find_library(BOOST_UNITTEST_FRAMEWORK_LIBRARY boost_unit_test_framework)
+if (BOOST_UNITTEST_FRAMEWORK_LIBRARY)
+ add_definitions(-DBOOST_TEST_DYN_LINK)
+ add_definitions(-DUNITTEST_FRAMEWORK_LIBRARY_EXIST)
+ set(test_library_dependencies boost_unit_test_framework)
+endif()
+
+foreach(TEST_NAME ${TEST_NAMES})
+ add_executable(${TEST_NAME} ${TEST_NAME}.cpp)
+ target_link_libraries(${TEST_NAME} ecell4-spatiocyte ${test_library_dependencies})
+ add_test(NAME ${TEST_NAME} COMMAND ${TEST_NAME})
+endforeach(TEST_NAME)
diff --git a/ecell4/spatiocyte/tests/SpatiocyteSimulator_test.cpp b/ecell4/spatiocyte/tests/SpatiocyteSimulator_test.cpp
new file mode 100644
index 0000000..20a9ba8
--- /dev/null
+++ b/ecell4/spatiocyte/tests/SpatiocyteSimulator_test.cpp
@@ -0,0 +1,571 @@
+#define BOOST_TEST_MODULE "SpatiocyteSimulator_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include <ecell4/core/NetworkModel.hpp>
+#include "../SpatiocyteSimulator.hpp"
+#include <ecell4/core/Sphere.hpp>
+
+using namespace ecell4;
+using namespace ecell4::spatiocyte;
+
+const Real DEFAULT_VOXEL_RADIUS = 1e-8;
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_constructor)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ ecell4::Species sp1("A", radius, D),
+ sp2("B", radius, D),
+ sp3("C", radius, D);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp1);
+ (*model).add_species_attribute(sp2);
+ (*model).add_species_attribute(sp3);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_hdf5_save)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ const Integer N(60);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ ecell4::Species sp("A", radius, D);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ world->add_molecules(sp, N);
+ BOOST_ASSERT(world->num_molecules(sp) == N);
+
+ SpatiocyteSimulator sim(model, world);
+#ifdef WITH_HDF5
+ world->save("data.h5");
+#endif
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_step_with_single_particle)
+{
+ const Real L(2.5e-8);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ ecell4::Species sp("A", radius, D);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ BOOST_CHECK(world->new_voxel(sp, world->inner2coordinate(36)).second);
+
+ SpatiocyteSimulator sim(model, world);
+
+ const std::string hdf5path("/");
+
+ for (int i(0); i < 50; ++i)
+ {
+ std::ostringstream oss;
+ oss << "data_with_single_particle_";
+ if (i < 10)
+ {
+ oss << "0" << i;
+ }
+ else
+ {
+ oss << i;
+ }
+ oss << ".h5";
+ sim.step();
+#ifdef WITH_HDF5
+ world->save(oss.str());
+#endif
+ }
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_step_with_single_species)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const Integer N(60);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ ecell4::Species sp("A", radius, D);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ world->add_molecules(sp, N / 2);
+
+ BOOST_ASSERT(world->num_molecules(sp) == N / 2);
+
+ SpatiocyteSimulator sim(model, world);
+
+ world->add_molecules(sp, N / 2);
+ BOOST_ASSERT(world->num_molecules(sp) == N);
+
+ sim.initialize();
+ sim.step();
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_save_step_with_single_species)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const Integer N(60);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ ecell4::Species sp("A", radius, D);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ world->add_molecules(sp, N);
+ sim.initialize();
+
+ const std::string hdf5path("/");
+
+ for (int i(0); i < 50; ++i)
+ {
+ std::ostringstream oss;
+ oss << "data_with_single_species_";
+ if (i < 10)
+ {
+ oss << "0" << i;
+ }
+ else
+ {
+ oss << i;
+ }
+ oss << ".h5";
+ sim.step();
+#ifdef WITH_HDF5
+ world->save(oss.str());
+#endif
+ }
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_save_step_with_periodic)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const Integer N(60);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ ecell4::Species sp("A", radius, D);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ world->add_molecules(sp, N);
+ sim.initialize();
+
+ const std::string hdf5path("/");
+
+ for (int i(0); i < 50; ++i)
+ {
+ std::ostringstream oss;
+ oss << "data_with_single_species_";
+ if (i < 10)
+ {
+ oss << "0" << i;
+ }
+ else
+ {
+ oss << i;
+ }
+ oss << ".h5";
+ sim.step();
+#ifdef WITH_HDF5
+ world->save(oss.str());
+#endif
+ }
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_unimolecular_reaction)
+{
+ const Real L(2.5e-8);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const std::string radius("1.25e-9");
+ const ecell4::Species sp1("A", radius, "1.0e-12"),
+ sp2("B", radius, "1.1e-12"),
+ sp3("C", "2.5e-9", "1.2e-12");
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+
+ model->add_reaction_rule(create_unimolecular_reaction_rule(sp1,sp3,1e6));
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ BOOST_CHECK(world->add_molecules(sp1, 25));
+ BOOST_CHECK(world->add_molecules(sp2, 25));
+ sim.initialize();
+
+#ifdef WITH_HDF5
+ world->save("data_unimolecular_reaction_single0.h5");
+#endif
+ for (Integer i(0); i < 10; ++i)
+ {
+ sim.step();
+ }
+ BOOST_ASSERT(world->num_molecules(sp3) > 0);
+ BOOST_ASSERT(25 - world->num_molecules(sp1) == world->num_molecules(sp3));
+#ifdef WITH_HDF5
+ world->save("data_unimolecular_reaction_single1.h5");
+#endif
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_binding_reaction)
+{
+ const Real L(2.5e-8);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const std::string radius("1.25e-9");
+ const ecell4::Species sp1("A", radius, "1.0e-12"),
+ sp2("B", radius, "1.1e-12"),
+ sp3("C", "2.5e-9", "1.2e-12");
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+
+ model->add_reaction_rule(create_binding_reaction_rule(sp1,sp2,sp3,1e-20));
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ BOOST_CHECK(world->add_molecules(sp1, 25));
+ BOOST_CHECK(world->add_molecules(sp2, 25));
+ sim.initialize();
+
+#ifdef WITH_HDF5
+ world->save("data_binging_reaction0.h5");
+#endif
+ for (Integer i(0); i < 20; ++i)
+ {
+ sim.step();
+ }
+#ifdef WITH_HDF5
+ world->save("data_binding_reaction1.h5");
+#endif
+ Integer num_sp3(world->num_molecules(sp3));
+ BOOST_ASSERT(num_sp3 > 0);
+ BOOST_CHECK_EQUAL(25 - world->num_molecules(sp1), num_sp3);
+ BOOST_CHECK_EQUAL(25 - world->num_molecules(sp2), num_sp3);
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_unbinding_reaction)
+{
+ const Real L(2.5e-8);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const std::string radius("1.25e-9");
+ const ecell4::Species sp1("A", radius, "1.0e-12"),
+ sp2("B", radius, "1.1e-12"),
+ sp3("C", "2.5e-9", "1.2e-12");
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+ model->add_species_attribute(sp2);
+ model->add_species_attribute(sp3);
+
+ model->add_reaction_rule(create_unbinding_reaction_rule(sp1,sp2,sp3,1e5));
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ BOOST_CHECK(world->add_molecules(sp1, 25));
+ sim.initialize();
+
+#ifdef WITH_HDF5
+ world->save("data_unbinding_reaction0.h5");
+#endif
+ for (Integer i(0); i < 10; ++i)
+ {
+ sim.step();
+ }
+ const Integer num_sp1(world->num_molecules(sp1));
+ BOOST_ASSERT(num_sp1 < 25);
+ BOOST_CHECK_EQUAL(25 - num_sp1, world->num_molecules(sp2));
+ BOOST_CHECK_EQUAL(25 - num_sp1, world->num_molecules(sp3));
+#ifdef WITH_HDF5
+ world->save("data_unbinding_reaction1.h5");
+#endif
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_degradation_reaction)
+{
+ const Real L(2.5e-8);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const std::string radius("1.25e-9");
+ const ecell4::Species sp1("A", radius, "1.0e-12");
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ model->add_species_attribute(sp1);
+
+ model->add_reaction_rule(create_degradation_reaction_rule(sp1,1e5));
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ BOOST_CHECK(world->add_molecules(sp1, 25));
+ sim.initialize();
+
+#ifdef WITH_HDF5
+ world->save("data_degradation_reaction0.h5");
+#endif
+ for (Integer i(0); i < 10; ++i)
+ {
+ sim.step();
+ }
+ BOOST_ASSERT(world->num_molecules(sp1) < 25);
+#ifdef WITH_HDF5
+ world->save("data_degradation_reaction1.h5");
+#endif
+}
+
+BOOST_AUTO_TEST_CASE(LattiecSimulator_test_scheduler)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+
+ const std::string D1("1.0e-12"),
+ D2("1.1e-12"),
+ D3("1.2e-12"),
+ radius("2.5e-9");
+
+ const ecell4::Species sp1("A", radius, D1),
+ sp2("B", radius, D2),
+ sp3("C", radius, D3);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp1);
+ (*model).add_species_attribute(sp2);
+ (*model).add_species_attribute(sp3);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteWorld::coordinate_type
+ c1(world->inner2coordinate(41*400*400+35*400+56)),
+ c2(world->inner2coordinate(33*400*400+51*400+25)),
+ c3(world->inner2coordinate(61*400*400+37*400+90));
+ BOOST_CHECK(world->new_voxel(sp1, c1).second);
+ BOOST_CHECK(world->new_voxel(sp2, c2).second);
+ BOOST_CHECK(world->new_voxel(sp3, c3).second);
+
+ SpatiocyteSimulator sim(model, world);
+
+ sim.initialize();
+
+ BOOST_ASSERT(world->has_molecule_pool(sp1));
+ BOOST_ASSERT(world->has_molecule_pool(sp2));
+ BOOST_ASSERT(world->has_molecule_pool(sp3));
+
+ const MoleculePool
+ *mt1(world->find_molecule_pool(sp1)),
+ *mt2(world->find_molecule_pool(sp2)),
+ *mt3(world->find_molecule_pool(sp3));
+
+ MoleculePool::const_iterator
+ itr1(mt1->begin()),
+ itr2(mt2->begin()),
+ itr3(mt3->begin());
+
+ BOOST_ASSERT(itr1 != mt1->end());
+ BOOST_ASSERT(itr2 != mt2->end());
+ BOOST_ASSERT(itr3 != mt3->end());
+
+ c1 = (*itr1).coordinate;
+ c2 = (*itr2).coordinate;
+ c3 = (*itr3).coordinate;
+
+ sim.step();
+ itr1 = mt1->begin();
+ itr2 = mt2->begin();
+ itr3 = mt3->begin();
+ BOOST_ASSERT((*itr1).coordinate == c1);
+ BOOST_ASSERT((*itr2).coordinate == c2);
+ BOOST_ASSERT((*itr3).coordinate != c3);
+ c3 = (*itr3).coordinate;
+
+ sim.step();
+ itr1 = mt1->begin();
+ itr2 = mt2->begin();
+ itr3 = mt3->begin();
+ BOOST_ASSERT((*itr1).coordinate == c1);
+ BOOST_ASSERT((*itr2).coordinate != c2);
+ BOOST_ASSERT((*itr3).coordinate == c3);
+ c2 = (*itr2).coordinate;
+
+ sim.step();
+ itr1 = mt1->begin();
+ itr2 = mt2->begin();
+ itr3 = mt3->begin();
+ BOOST_ASSERT((*itr1).coordinate != c1);
+ BOOST_ASSERT((*itr2).coordinate == c2);
+ BOOST_ASSERT((*itr3).coordinate == c3);
+ c1 = (*itr1).coordinate;
+
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_finalize)
+{
+ const Real L(1e-6);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(2.5e-9);
+ const Integer N(60);
+
+ const std::string D("1e-12"), radius("2.5e-9");
+
+ ecell4::Species sp("A", radius, D);
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp);
+
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ world->add_molecules(sp, N);
+ sim.initialize();
+
+ while(sim.step(0.311111111))
+ ;
+
+#ifdef WITH_HDF5
+ world->save("data_finalize_before.h5");
+#endif
+ sim.finalize();
+#ifdef WITH_HDF5
+ world->save("data_finalize_after.h5");
+#endif
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteSimulator_test_shape)
+{
+ const Real L(2.5e-8);
+ const Real3 edge_lengths(L, L, L);
+ const Real voxel_radius(1e-9);
+ const std::string D("1e-12"), radius("2.5e-9");
+ Species membrane("Membrane", "2.5e-9", "0");
+
+ Species sp("SpeciesA", "2.5e-9", "1e-12");
+ sp.set_attribute("location", "Membrane");
+
+ boost::shared_ptr<NetworkModel> model(new NetworkModel());
+ (*model).add_species_attribute(sp);
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ boost::shared_ptr<SpatiocyteWorld> world(
+ new SpatiocyteWorld(edge_lengths, voxel_radius, rng));
+
+ SpatiocyteSimulator sim(model, world);
+
+ boost::shared_ptr<const Sphere> sphere(new Sphere(Real3(L/2, L/2, L/2), L*1/3));
+
+ BOOST_CHECK(world->add_structure(membrane, sphere) > 0);
+ BOOST_CHECK(!world->new_particle(Particle(sp, Real3(L/2, L/2, L*5/6),
+ 2.5e-9, 1e-12)).second); // This should fail
+ BOOST_CHECK(world->new_particle(Particle(sp, Real3(L/2, L/2, L*5/6 - voxel_radius),
+ 2.5e-9, 1e-12)).second);
+
+ sim.initialize();
+#ifdef WITH_HDF5
+ world->save("structure_before.h5");
+#endif
+
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+ sim.step();
+
+#ifdef WITH_HDF5
+ world->save("structure_after.h5");
+#endif
+}
diff --git a/ecell4/spatiocyte/tests/SpatiocyteWorld_test.cpp b/ecell4/spatiocyte/tests/SpatiocyteWorld_test.cpp
new file mode 100644
index 0000000..1d58c5d
--- /dev/null
+++ b/ecell4/spatiocyte/tests/SpatiocyteWorld_test.cpp
@@ -0,0 +1,264 @@
+#define BOOST_TEST_MODULE "SpatiocyteWorld_test"
+
+#ifdef UNITTEST_FRAMEWORK_LIBRARY_EXIST
+# include <boost/test/unit_test.hpp>
+#else
+# define BOOST_TEST_NO_LIB
+# include <boost/test/included/unit_test.hpp>
+#endif
+
+#include <boost/test/floating_point_comparison.hpp>
+
+#include "../SpatiocyteWorld.hpp"
+#include "../../core/Sphere.hpp"
+//#include <ecell4/core/Sphere.hpp>
+#include <fstream>
+
+using namespace ecell4;
+using namespace ecell4::spatiocyte;
+
+const Real DEFAULT_VOXEL_RADIUS = 1e-8;
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_constructor)
+{
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ const Real3 edge_lengths(1e-6, 1e-6, 1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_t)
+{
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ const Real3 edge_lengths(1e-6, 1e-6, 1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+ BOOST_CHECK_EQUAL(world.t(), 0);
+ world.set_t(23.4);
+ BOOST_CHECK_EQUAL(world.t(), 23.4);
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_num_species)
+{
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ const Real3 edge_lengths(1e-6, 1e-6, 1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+ BOOST_CHECK_EQUAL(world.num_species(), 0);
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_has_species)
+{
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ const Real3 edge_lengths(1e-6, 1e-6, 1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+ Species sp(std::string("Species"));
+ BOOST_CHECK(!world.has_species(sp));
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_list_particles)
+{
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ const Real3 edge_lengths(1e-6, 1e-6, 1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+ std::vector<std::pair<ParticleID, Particle> > particles(world.list_particles());
+ BOOST_CHECK_EQUAL(particles.size(), 0);
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_update_particles)
+{
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ SerialIDGenerator<ParticleID> sidgen;
+ const Real3 edge_lengths(1e-6, 1e-6, 1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+
+ ParticleID pid(sidgen());
+ Species sp(std::string("A"));
+ const Real3 pos(2e-7, 1e-7, 0);
+ Real r(0);
+ Real d(0);
+ Particle p(sp, pos, r, d);
+
+ world.update_particle(pid, p);
+
+ BOOST_CHECK(world.has_species(sp));
+ BOOST_CHECK(world.has_particle(pid));
+ BOOST_CHECK_EQUAL(world.list_particles().size(), 1);
+ BOOST_CHECK_EQUAL(world.list_particles(sp).size(), 1);
+}
+
+// BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_register_species)
+// {
+// const Real3 edge_lengths(1e-6,1e-6,1e-6);
+// const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+// boost::shared_ptr<GSLRandomNumberGenerator>
+// rng(new GSLRandomNumberGenerator());
+// SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+//
+// Species sp(std::string("TEST"));
+//
+// BOOST_CHECK(world.register_species(sp));
+// BOOST_CHECK(world.has_species(sp));
+//
+// std::vector<Species> list;
+// list.push_back(sp);
+//
+// BOOST_CHECK(list == world.list_species());
+// }
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_add_molecule)
+{
+ const Real3 edge_lengths(1e-6,1e-6,1e-6);
+ const Real voxel_radius(2.5e-9);
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+
+ Species sp(std::string("TEST"));
+ sp.set_attribute("radius", "2.5e-9");
+ sp.set_attribute("D", "1e-12");
+
+ SpatiocyteWorld::coordinate_type coord(486420);
+ // BOOST_CHECK(world.place_voxel(sp, coord).second);
+ BOOST_CHECK(world.new_voxel(sp, coord).second);
+ BOOST_CHECK_EQUAL(world.num_particles(sp), 1);
+
+ VoxelPool* mt(world.get_voxel_pool_at(coord));
+ BOOST_CHECK(!mt->is_vacant());
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_add_molecules)
+{
+ const Real3 edge_lengths(1e-6,1e-6,1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+
+ Species sp(std::string("TEST"));
+ sp.set_attribute("radius", "2.5e-9");
+ sp.set_attribute("D", "1e-12");
+ const Integer N(60);
+
+ BOOST_CHECK(world.add_molecules(sp, N));
+ BOOST_CHECK_EQUAL(world.num_particles(sp), N);
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_neighbor)
+{
+ const Real3 edge_lengths(1e-6,1e-6,1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+
+ const SpatiocyteWorld::coordinate_type coord(26 + 52 * 26 + 52 * 52 * 26);
+ const Real3 cp(world.coordinate2position(coord));
+
+ Species sp(std::string("TEST"));
+ sp.set_attribute("radius", "2.5e-9");
+ sp.set_attribute("D", "1e-12");
+ const Integer n(world.add_neighbors(sp, coord));
+ std::vector<std::pair<ParticleID, Particle> > particles(
+ world.list_particles());
+ std::ofstream ofs("neighbor.txt");
+ ofs << "center" << std::endl;
+ // ofs << "(" << cp[0] << "," << cp[1] << "," << cp[2] << ") "
+ // << world.coordinate2coord(coord) << std::endl;
+ ofs << "(" << cp[0] << "," << cp[1] << "," << cp[2] << ") " << coord << std::endl;
+ for (std::vector<std::pair<ParticleID, Particle> >::iterator itr(
+ particles.begin()); itr != particles.end(); ++itr)
+ {
+ Real3 pos((*itr).second.position());
+ BOOST_ASSERT(length(pos-cp) < voxel_radius*2.1);
+ const SpatiocyteWorld::coordinate_type coord(world.position2coordinate(pos));
+ //pos /= voxel_radius * 2;
+ ofs << "(" << pos[0] << "," << pos[1] << "," << pos[2] << ") "
+ << coord << std::endl;
+ }
+ ofs.close();
+
+#ifdef WITH_HDF5
+ world.save("neighbor.h5");
+#endif
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_add_shape)
+{
+ const Real3 edge_lengths(1e-6,1e-6,1e-6);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+
+ Species sp(std::string("TEST"));
+ sp.set_attribute("radius", "2.5e-9");
+ sp.set_attribute("D", "1e-12");
+
+ boost::shared_ptr<const Sphere> sphere(new Sphere(Real3(5e-7, 5e-7, 5e-7), 5e-7*1.5));
+
+ const Integer n(world.add_structure(sp, sphere));
+ BOOST_ASSERT(n > 0);
+ BOOST_CHECK_EQUAL(world.num_particles(sp), n);
+
+#ifdef WITH_HDF5
+ world.save("sphere.h5");
+#endif
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_move)
+{
+ const Real3 edge_lengths(1e-6,1e-6,1e-6);
+ const Real voxel_radius(2.5e-9);
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+
+ Species sp(std::string("TEST"));
+ sp.set_attribute("radius", "2.5e-9");
+ sp.set_attribute("D", "1e-12");
+
+ SpatiocyteWorld::coordinate_type from(world.inner2coordinate(1034));
+ SpatiocyteWorld::coordinate_type to(world.inner2coordinate(786420));
+
+ BOOST_CHECK(world.new_voxel(sp, from).second);
+ BOOST_CHECK(world.move(from, to));
+
+ VoxelPool* mt(world.get_voxel_pool_at(to));
+ BOOST_CHECK(!mt->is_vacant());
+
+ BOOST_CHECK(world.move(from, to));
+}
+
+BOOST_AUTO_TEST_CASE(SpatiocyteWorld_test_structure)
+{
+ const Real3 edge_lengths(5e-7, 5e-7, 5e-7);
+ const Real voxel_radius(DEFAULT_VOXEL_RADIUS);
+ boost::shared_ptr<GSLRandomNumberGenerator>
+ rng(new GSLRandomNumberGenerator());
+ SpatiocyteWorld world(edge_lengths, voxel_radius, rng);
+
+ Species membrane("Membrane", "2.5e-9", "0");
+
+ Species sp("SpeciesA", "2.5e-9", "1e-12");
+ sp.set_attribute("location", "Membrane");
+
+ boost::shared_ptr<const Sphere> sphere(new Sphere(Real3(2.5e-7, 2.5e-7, 2.5e-7), 2e-7));
+
+ BOOST_CHECK(world.add_structure(membrane, sphere) == 5892);
+ BOOST_CHECK(!world.new_particle(Particle(sp, Real3(2.5e-7, 2.5e-7, 4.5e-7), 2.5e-9, 1e-12)).second);
+ BOOST_CHECK(world.new_particle(Particle(sp, Real3(2.5e-7, 2.5e-7, 4.5e-7 - voxel_radius * 2), 2.5e-9, 1e-12)).second);
+
+#ifdef WITH_HDF5
+ world.save("structure.h5");
+#endif
+}
diff --git a/ecell4/spatiocyte/utils.cpp b/ecell4/spatiocyte/utils.cpp
new file mode 100644
index 0000000..c011695
--- /dev/null
+++ b/ecell4/spatiocyte/utils.cpp
@@ -0,0 +1,112 @@
+#include "utils.hpp"
+
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+const Real calculate_dimensional_factor(
+ const VoxelPool* mt0, const VoxelPool* mt1,
+ const boost::shared_ptr<const SpatiocyteWorld>& world)
+{
+ const Real voxel_radius(world->voxel_radius());
+ const Real unit_area(world->unit_area());
+
+ const Species
+ speciesA(mt0->species()),
+ speciesB(mt1->species());
+ const Real
+ D_A(mt0->D()),
+ D_B(mt1->D());
+ const Shape::dimension_kind
+ dimensionA(mt0->get_dimension()),
+ dimensionB(mt1->get_dimension());
+ const Real Dtot(D_A + D_B);
+ const Real gamma(pow(2 * sqrt(2.0) + 4 * sqrt(3.0) + 3 * sqrt(6.0) + sqrt(22.0), 2) /
+ (72 * (6 * sqrt(2.0) + 4 * sqrt(3.0) + 3 * sqrt(6.0))));
+ Real factor(0);
+ if (dimensionA == Shape::THREE && dimensionB == Shape::THREE)
+ {
+ // if (speciesA != speciesB)
+ // factor = 1. / (6 * sqrt(2.0) * Dtot * voxel_radius);
+ // else
+ // factor = 1. / (6 * sqrt(2.0) * D_A * voxel_radius);
+ factor = 1. / (6 * sqrt(2.0) * Dtot * voxel_radius);
+ }
+ else if (dimensionA == Shape::TWO && dimensionB == Shape::TWO)
+ {
+ // if (speciesA != speciesB)
+ // factor = gamma / Dtot;
+ // else
+ // factor = gamma / D_A;
+ factor = gamma / Dtot;
+ }
+ else if (dimensionA == Shape::THREE && dimensionB == Shape::TWO)
+ {
+ factor = sqrt(2.0) / (3 * D_A * voxel_radius);
+ if (mt1->is_structure()) // B is Surface
+ {
+ factor *= unit_area;
+ }
+ }
+ else if (dimensionA == Shape::TWO && dimensionB == Shape::THREE)
+ {
+ factor = sqrt(2.0) / (3 * D_B * voxel_radius);
+ if (mt0->is_structure()) // A is Surface
+ {
+ factor *= unit_area;
+ }
+ }
+ else
+ throw NotSupported("The dimension of a structure must be two or three.");
+ return factor;
+}
+
+const Real calculate_alpha(const ReactionRule& rr, const boost::shared_ptr<SpatiocyteWorld>& world)
+{
+ const ReactionRule::reactant_container_type& reactants(rr.reactants());
+ if (reactants.size() != 2)
+ return 1.0;
+
+ const Species species[2] = {reactants.at(0), reactants.at(1)};
+ const MoleculeInfo info[2] = {
+ world->get_molecule_info(species[0]),
+ world->get_molecule_info(species[1])
+ };
+ VoxelPool* mt[2];
+ bool is_created[2] = {false, false};
+ for (int i(0); i < 2; ++i) {
+ try
+ {
+ mt[i] = world->find_voxel_pool(species[i]);
+ }
+ catch(NotFound e)
+ {
+ VoxelPool* location(&(VacantType::getInstance()));
+ if (info[i].loc != "") {
+ try
+ {
+ location = world->find_voxel_pool(Species(info[i].loc));
+ }
+ catch(NotFound e)
+ {
+ ;
+ }
+ }
+ mt[i] = new MolecularType(species[i], location, info[i].radius, info[i].D);
+ is_created[i] = true;
+ }
+ }
+ const Real factor(calculate_dimensional_factor(mt[0], mt[1], boost::const_pointer_cast<const SpatiocyteWorld>(world)));
+ for (int i(0); i < 2; ++i)
+ if (is_created[i])
+ delete mt[i];
+ const Real alpha(1.0 / (factor * rr.k()));
+ return alpha < 1.0 ? alpha : 1.0;
+}
+
+} // spatiocyte
+
+} // ecell4
diff --git a/ecell4/spatiocyte/utils.hpp b/ecell4/spatiocyte/utils.hpp
new file mode 100644
index 0000000..e98ea4b
--- /dev/null
+++ b/ecell4/spatiocyte/utils.hpp
@@ -0,0 +1,23 @@
+#ifndef __ECELL4_SPATIOCYTE_UTILS_HPP
+#define __ECELL4_SPATIOCYTE_UTILS_HPP
+
+#include "SpatiocyteWorld.hpp"
+
+namespace ecell4
+{
+
+namespace spatiocyte
+{
+
+const Real calculate_dimensional_factor(
+ const VoxelPool* mt0, const VoxelPool* mt1,
+ const boost::shared_ptr<const SpatiocyteWorld>& world);
+
+const Real calculate_alpha(
+ const ReactionRule& rr, const boost::shared_ptr<SpatiocyteWorld>& world);
+
+} // spatiocyte
+
+} // ecell4
+
+#endif /* __ECELL4_SPATIOCYTE_UTILS_HPP */
diff --git a/licenses/NOTICE.txt b/licenses/NOTICE.txt
new file mode 100644
index 0000000..5ab23c6
--- /dev/null
+++ b/licenses/NOTICE.txt
@@ -0,0 +1,10 @@
+E-Cell system version 4
+
+This product includes software developed by
+E-Cell project (http://www.e-cell.org)
+
+This product includes HDF5 software library. We reproduce the copyright
+notice, the list of conditions, and the disclaimer in hdf5.txt.
+
+This product includes the GNU Scientific Library (GSL).
+It is free software under the GNU General Public License.
diff --git a/licenses/hdf5.txt b/licenses/hdf5.txt
new file mode 100644
index 0000000..54126de
--- /dev/null
+++ b/licenses/hdf5.txt
@@ -0,0 +1,69 @@
+HDF5 (Hierarchical Data Format 5) Software Library and Utilities
+Copyright 2006-2007 by The HDF Group (THG).
+
+NCSA HDF5 (Hierarchical Data Format 5) Software Library and Utilities
+Copyright 1998-2006 by the Board of Trustees of the University of Illinois.
+
+All rights reserved.
+
+Contributors: National Center for Supercomputing Applications (NCSA)
+at the University of Illinois, Fortner Software, Unidata Program
+Center (netCDF), The Independent JPEG Group (JPEG), Jean-loup Gailly
+and Mark Adler (gzip), and Digital Equipment Corporation (DEC).
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted for any purpose (including commercial
+purposes) provided that the following conditions are met:
+
+ 1. Redistributions of source code must retain the above copyright
+notice, this list of conditions, and the following disclaimer.
+ 2. Redistributions in binary form must reproduce the above
+copyright notice, this list of conditions, and the following
+disclaimer in the documentation and/or materials provided with the
+distribution.
+ 3. In addition, redistributions of modified forms of the source or
+binary code must carry prominent notices stating that the original
+code was changed and the date of the change.
+ 4. All publications or advertising materials mentioning features or
+use of this software are asked, but not required, to acknowledge that
+it was developed by The HDF Group and by the National Center for
+Supercomputing Applications at the University of Illinois at
+Urbana-Champaign and credit the contributors.
+ 5. Neither the name of The HDF Group, the name of the University,
+nor the name of any Contributor may be used to endorse or promote
+products derived from this software without specific prior written
+permission from THG, the University, or the Contributor, respectively.
+
+DISCLAIMER: THIS SOFTWARE IS PROVIDED BY THE HDF GROUP (THG) AND THE
+CONTRIBUTORS "AS IS" WITH NO WARRANTY OF ANY KIND, EITHER EXPRESSED OR
+IMPLIED. In no event shall THG or the Contributors be liable for any
+damages suffered by the users arising out of the use of this software,
+even if advised of the possibility of such damage.
+
+Portions of HDF5 were developed with support from the University of
+California, Lawrence Livermore National Laboratory (UC LLNL). The
+following statement applies to those portions of the product and must
+be retained in any redistribution of source code, binaries,
+documentation, and/or accompanying materials:
+
+This work was partially produced at the University of California,
+Lawrence Livermore National Laboratory (UC LLNL) under contract
+no. W-7405-ENG-48 (Contract 48) between the U.S. Department of Energy
+(DOE) and The Regents of the University of California (University) for
+the operation of UC LLNL.
+
+DISCLAIMER: This work was prepared as an account of work sponsored by
+an agency of the United States Government. Neither the United States
+Government nor the University of California nor any of their
+employees, makes any warranty, express or implied, or assumes any
+liability or responsibility for the accuracy, completeness, or
+usefulness of any information, apparatus, product, or process
+disclosed, or represents that its use would not infringe privately-
+owned rights. Reference herein to any specific commercial products,
+process, or service by trade name, trademark, manufacturer, or
+otherwise, does not necessarily constitute or imply its endorsement,
+recommendation, or favoring by the United States Government or the
+University of California. The views and opinions of authors expressed
+herein do not necessarily state or reflect those of the United States
+Government or the University of California, and shall not be used for
+advertising or product endorsement purposes.
diff --git a/misc/benchmark.png b/misc/benchmark.png
new file mode 100644
index 0000000..040d103
Binary files /dev/null and b/misc/benchmark.png differ
diff --git a/misc/benchmark.py b/misc/benchmark.py
new file mode 100644
index 0000000..4add2a5
--- /dev/null
+++ b/misc/benchmark.py
@@ -0,0 +1,223 @@
+import time
+
+from ecell4 import *
+
+radius = 0.005
+D = 1
+
+def singlerun(f, L, num, max_steps, min_duration=0.0):
+ """
+ Parameters
+ ----------
+ f : Factory
+ L : Real
+ A size of the World
+ num : Real
+ The number of molecules
+ max_steps : Integer
+ The maximum number of steps
+ min_duration : Real, optional
+ The minimum duration
+ """
+ m = NetworkModel()
+ m.add_species_attribute(Species("A", str(radius), str(D)))
+ w = f.create_world(ones() * L)
+ w.bind_to(m)
+ w.add_molecules(Species("A"), num)
+ sim = f.create_simulator(w)
+ sim.initialize()
+ tstart = time.time()
+ i, telapsed = 0, 0.0
+ while i < max_steps or telapsed < min_duration:
+ sim.step()
+ telapsed = time.time() - tstart
+ i += 1
+ return telapsed / sim.t()
+
+def run(num_trials, *args):
+ retval = []
+ for _ in range(num_trials):
+ retval.append(singlerun(*args))
+ return retval
+
+def matrix_sizes(L, N, r):
+ N = int(min(L / (2 * r), max(3, cbrt(N))))
+ return Integer3(N, N, N)
+
+def partitioned_factory_maker(ftype, *args, **kwargs):
+ def create_factory(L, num):
+ return ftype(matrix_sizes(L, num, radius), *args, **kwargs).rng(GSLRandomNumberGenerator(0))
+ return create_factory
+
+def non_partitioned_factory_maker(ftype, *args, **kwargs):
+ def create_factory(L, num):
+ return ftype(*args, **kwargs).rng(GSLRandomNumberGenerator(0))
+ return create_factory
+
+def savedata(filename, x, data):
+ with open(filename, "a") as fout:
+ line = "{}\t{}".format(x, "\t".join([str(t) for t in data]))
+ fout.write(line)
+ fout.write("\n")
+ print("{} => {}".format(filename, line))
+
+def plotdata(ax, filename, label=None, c="k", marker="s", lines=[(0, 1.0)]):
+ import numpy
+ data = numpy.loadtxt(filename)
+ # data = numpy.log10(data)
+ data = numpy.array([(row[0], numpy.mean(row[1: ]), numpy.std(row[1: ])) for row in data]).T
+ ax.errorbar(data[0], data[1], data[2], fmt='o', color=c, marker=marker, mec=c, label=label)
+ # ax.plot(data[0], data[0] + data[1][0] - data[0][0], '--', color=c)
+
+ if lines is not None:
+ left, right = ax.get_xlim()
+ x = numpy.linspace(left, right, 3)
+ # x = numpy.logspace(0.5, 6.5, 5)
+ # x = data[0]
+ for line in lines:
+ ax.plot(x, numpy.power(x, line[1]) * (data[1][line[0]] / numpy.power(data[0][line[0]], line[1])), '--', color=c)
+
+
+if __name__ == "__main__":
+ import numpy
+ import os
+ import os.path
+
+ def profile1(filename, ns, create_factory, fixed_volume, one_particle_per_step, max_steps, min_duration):
+ if os.path.isfile(filename):
+ os.remove(filename)
+
+ numarray = numpy.logspace(*ns).astype(int)
+ for num in numarray:
+ if fixed_volume:
+ L = cbrt(40.0) # 3.42
+ else:
+ L = cbrt(num / 60.0 * 1.0) # 100nM
+
+ if one_particle_per_step:
+ max_steps_ = num * max_steps
+ else:
+ max_steps_ = max_steps
+
+ savedata(filename, num, run(5, create_factory(L, num), L, num, max_steps_, min_duration))
+
+ def profile2(filename, cs, create_factory, num, one_particle_per_step, max_steps, min_duration):
+ if os.path.isfile(filename):
+ os.remove(filename)
+
+ concarray = numpy.logspace(*cs)
+ for conc in concarray:
+ volume = num / (conc * 1e-6 * N_A) * 1e-3
+ L = cbrt(volume) * 1e+6
+
+ if one_particle_per_step:
+ max_steps_ = num * max_steps
+ else:
+ max_steps_ = max_steps
+
+ savedata(filename, conc, run(5, create_factory(L, num), L, num, max_steps_, min_duration))
+
+ def profileall(solvers, ftypes=None):
+ if ftypes is None:
+ ftypes = solvers.keys()
+
+ if not os.path.isdir("N"):
+ os.mkdir("N")
+
+ for ftype in ftypes:
+ for fixed_volume in (True, False):
+ if (ftype, fixed_volume) in (("Spatiocyte", False), ):
+ ns = (1.0, 5.0, 9)
+ else:
+ ns = (1.0, 6.0, 11)
+ create_factory, one_particle_per_step, c, marker = solvers[ftype]
+ filename = "N/{}-{}.tsv".format(ftype, "volume" if fixed_volume else "conc")
+ profile1(filename, ns, create_factory, fixed_volume, one_particle_per_step, max_steps, min_duration)
+
+ if not os.path.isdir("C"):
+ os.mkdir("C")
+
+ for ftype in ("eGFRD", "BD"):
+ for num in (300, 3000):
+ cs = (-3, 3, 7)
+ create_factory, one_particle_per_step, c, marker = solvers[ftype]
+ filename = "C/{}-{:d}.tsv".format(ftype, num)
+ profile2(filename, cs, create_factory, num, one_particle_per_step, max_steps, min_duration)
+
+ def plotall(outputfilename, solvers, ftypes=None):
+ if ftypes is None:
+ ftypes = sorted(tuple(solvers.keys()))
+
+ import matplotlib
+ matplotlib.use('Agg')
+
+ import matplotlib.pyplot as plt
+ plt.rcParams["font.size"] = 16
+
+ fig, ax = plt.subplots(1, 1, figsize=(11, 7))
+ plt.subplots_adjust(left = 0.10, right = 0.72)
+ ax.set_xscale("log")
+ ax.set_yscale("log")
+ ax.set_xlim(10.0 ** 0.5, 10.0 ** 6.5)
+ ax.set_xlabel("N [# particles]")
+ ax.set_ylabel("time [sec]")
+ ax.grid()
+
+ for ftype in ftypes:
+ for fixed_volume in (True, False):
+ create_factory, one_particle_per_step, c, marker = solvers[ftype]
+ filename = "N/{}-{}.tsv".format(ftype.replace(".", "-"), "volume" if fixed_volume else "conc")
+ label = "{} ({})".format(ftype, "volume" if fixed_volume else "conc")
+ if (ftype, fixed_volume) == ("eGFRD", True):
+ plotdata(ax, filename, label, c, "^" if fixed_volume else "v", [(0, 5.0 / 3.0)])
+ elif ftype == "Spatiocyte":
+ plotdata(ax, filename, label, c, "^" if fixed_volume else "v", [(5, 1.0)])
+ else:
+ if fixed_volume:
+ plotdata(ax, filename, label, c, "^", None)
+ # plotdata(ax, filename, label, c, "^")
+ else:
+ plotdata(ax, filename, label, c, "v")
+
+ handles, labels = ax.get_legend_handles_labels()
+ handles = [h[0] for h in handles] # remove the errorbars
+ ax.legend(handles, labels, loc='upper left', numpoints=1, shadow=True, fontsize=11, bbox_to_anchor=(1.0, 1.0))
+
+ inset = fig.add_axes([0.16, 0.60, 0.22, 0.26])
+ inset.set_xscale("log")
+ inset.set_yscale("log")
+ inset.tick_params(labelsize=11)
+ inset.set_xlabel("Concentration [uM]", fontsize=11)
+ inset.set_ylabel("time [sec]", fontsize=11)
+ inset.set_xlim(10.0 ** -3.5, 10.0 ** +3.5)
+ inset.set_ylim(10.0 ** -1.0, 10.0 ** +8.0)
+ for ftype in ("eGFRD", "BD"):
+ for num in (300, 3000):
+ create_factory, one_particle_per_step, c, marker = solvers[ftype]
+ filename = "C/{}-{:d}.tsv".format(ftype, num)
+ if ftype == "eGFRD":
+ if num == 300:
+ plotdata(inset, filename, c='k', marker=marker, lines=[(0, 2.0 / 3.0), (-1, 1.5)])
+ else:
+ plotdata(inset, filename, c='k', marker=marker, lines=None)
+ else:
+ plotdata(inset, filename, c='k', marker=marker, lines=None)
+
+ plt.savefig(outputfilename)
+ # plt.show()
+
+ max_steps = 10
+ min_duration = 10.0 # 1.0
+
+ solvers = {
+ "Mesoscopic": (non_partitioned_factory_maker(meso.MesoscopicFactory, subvolume_length=0.1), True, "b", "o"),
+ "Mesoscopic relaxed": (non_partitioned_factory_maker(meso.MesoscopicFactory, subvolume_length=0.3), True, "navy", "o"),
+ "BD": (partitioned_factory_maker(bd.BDFactory, bd_dt_factor=1e-5), False, "k", "x"),
+ "BD relaxed": (partitioned_factory_maker(bd.BDFactory, bd_dt_factor=1e-3), False, "gray", "x"),
+ "BD eGFRD": (partitioned_factory_maker(egfrd.BDFactory, bd_dt_factor=1e-5), False, "silver", "v"),
+ "eGFRD": (partitioned_factory_maker(egfrd.EGFRDFactory), True, "r", "d"),
+ "Spatiocyte": (non_partitioned_factory_maker(spatiocyte.SpatiocyteFactory, voxel_radius=radius), False, "g", "o"),
+ }
+
+ profileall(solvers)
+ plotall("benchmark.png", solvers)
diff --git a/misc/ecell4paraview.py b/misc/ecell4paraview.py
new file mode 100644
index 0000000..03eb75d
--- /dev/null
+++ b/misc/ecell4paraview.py
@@ -0,0 +1,113 @@
+"""A macro for ParaView
+
+This is a macro for visualizing the E-Cell4 output with ParaView (http://www.paraview.org/).
+
+1. Save particles by using `FixedIntervalCSVObserver`.
+2. Launch ParaView ($PATH_TO_PARAVIEW/bin/paraview).
+3. Add this macro just at the first time (Macros -> Add new macro...).
+4. Open the output CSV files (File -> Open, or just Ctr+O).
+5. Run the macro (Macros -> ecell4paraview)
+
+"""
+
+from paraview.simple import *
+
+meso = GetActiveSource()
+
+renderView1 = FindViewOrCreate('RenderView1', viewtype='RenderView')
+viewLayout1 = GetLayout()
+
+# create a new 'Programmable Filter'
+programmableFilter1 = ProgrammableFilter(Input=meso)
+programmableFilter1.Script = """
+sidmap = None # {3: 3, 4: 4} # A serial ID mapper
+r0 = 0.05 # Default radius when the input is zero
+
+import numpy as np
+
+inputs0 = inputs[0]
+
+if sidmap is not None:
+ sid = inputs0.RowData['sid'].copy()
+ mask = np.logical_or.reduce([sid == key for key in sidmap.keys()])
+ for key, value in sidmap.items():
+ sid[sid == key] = value
+ output.RowData.append(sid[mask], 'sid')
+else:
+ mask = np.ones_like(inputs0.RowData['sid'], dtype=bool)
+ output.RowData.append(inputs0.RowData['sid'][mask], 'sid')
+
+for key in ('x', 'y', 'z'):
+ output.RowData.append(inputs0.RowData[key][mask], key)
+
+if r0 is not None:
+ r = inputs0.RowData['r'][mask].copy()
+ r = np.where(r <= 0, r0, r)
+ output.RowData.append(r, 'r')
+else:
+ output.RowData.append(inputs0.RowData['r'][mask], 'r')
+"""
+programmableFilter1.RequestInformationScript = ''
+programmableFilter1.RequestUpdateExtentScript = ''
+programmableFilter1.PythonPath = ''
+
+# create a new 'Table To Points'
+tableToPoints1 = TableToPoints(Input=programmableFilter1)
+tableToPoints1.XColumn = 'x'
+tableToPoints1.YColumn = 'y'
+tableToPoints1.ZColumn = 'z'
+
+# create a new 'Glyph'
+glyph1 = Glyph(Input=tableToPoints1, GlyphType='Sphere')
+glyph1.Scalars = ['POINTS', 'r']
+glyph1.ScaleMode = 'scalar'
+glyph1.Vectors = ['POINTS', 'None']
+glyph1.ScaleFactor = 1.0
+glyph1.GlyphTransform = 'Transform2'
+glyph1.GlyphMode = 'All Points'
+
+# set active view
+SetActiveView(renderView1)
+
+# set active source
+SetActiveSource(glyph1)
+
+# get color transfer function/color map for 'r'
+sidLUT = GetColorTransferFunction('sid')
+
+# show data in view
+glyph1Display_1 = Show(glyph1, renderView1)
+
+# trace defaults for the display properties.
+glyph1Display_1.ColorArrayName = ['POINTS', 'sid']
+glyph1Display_1.LookupTable = sidLUT
+glyph1Display_1.GlyphType = 'Arrow'
+glyph1Display_1.SetScaleArray = ['POINTS', 'sid']
+glyph1Display_1.ScaleTransferFunction = 'PiecewiseFunction'
+glyph1Display_1.OpacityArray = ['POINTS', 'sid']
+glyph1Display_1.OpacityTransferFunction = 'PiecewiseFunction'
+glyph1Display_1.SetScalarBarVisibility(renderView1, True)
+
+# reset view to fit data
+renderView1.ResetCamera()
+
+sidPWF = GetOpacityTransferFunction('sid')
+sidLUT.NumberOfTableValues = 32
+sidLUT.ColorSpace = 'HSV'
+sidLUT.RescaleTransferFunction(0.0, 32.0)
+sidPWF.RescaleTransferFunction(0.0, 32.0)
+
+# Properties modified on renderView1
+renderView1.UseGradientBackground = 1
+
+#### saving camera placements for all active views
+
+# current camera placement for renderView1
+renderView1.CameraPosition = [-5.776684363101421, 8.094366607688107, 5.7143244602859875]
+renderView1.CameraFocalPoint = [2.3135256972163916, 0.550464017316699, 0.5488972440361977]
+renderView1.CameraViewUp = [0.237542764231946, 0.7092276746338985, -0.6637541266873143]
+renderView1.CameraParallelScale = 3.203095814674732
+
+#### uncomment the following to render all views
+# RenderAllViews()
+# alternatively, if you want to write images, you can use SaveScreenshot(...).
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
new file mode 100644
index 0000000..059fd64
--- /dev/null
+++ b/python/CMakeLists.txt
@@ -0,0 +1,82 @@
+find_package(PythonInterp ${PY_VERSION})
+
+if (PYTHONINTERP_FOUND)
+ if (DEFINED PYTHON_VERSION_MAJOR AND DEFINED PYTHON_VERSION_MINOR)
+ set(PYTHON_VERSION ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR})
+ else (DEFINED PYTHON_VERSION_MAJOR AND DEFINED PYTHON_VERSION_MINOR)
+ execute_process(COMMAND ${PYTHON_EXECUTABLE} --version
+ OUTPUT_VARIABLE PYTHON_VERSION_RAW
+ ERROR_VARIABLE PYTHON_VERSION_RAW)
+ string(REPLACE "\n" "" PYTHON_VERSION_RAW "${PYTHON_VERSION_RAW}")
+ string(REGEX MATCH "[0-9]\\.[0-9]" PYTHON_VERSION "${PYTHON_VERSION_RAW}")
+ endif (DEFINED PYTHON_VERSION_MAJOR AND DEFINED PYTHON_VERSION_MINOR)
+
+ # set(ENV{LD_LIBRARY_PATH} ${BINARY_DIRECTORIES}:$ENV{LD_LIBRARY_PATH}})
+ # set(ENV{PYTHONPATH} ${CMAKE_INSTALL_PREFIX}/lib/python${PYTHON_VERSION}/site-packages)
+
+ get_directory_property(INCLUDE_PATH INCLUDE_DIRECTORIES)
+ set(_TMP_RESULT "")
+ set(_GLUE "") # effective glue is empty at the beginning
+ foreach(SINGLE_PATH ${INCLUDE_PATH})
+ set(_TMP_RESULT "${_TMP_RESULT}${_GLUE}${SINGLE_PATH}")
+ set(_GLUE ";") # delimiter
+ endforeach()
+ set(INCLUDE_PATH ${_TMP_RESULT})
+
+ set(_TMP_RESULT "")
+ set(_GLUE "") # effective glue is empty at the beginning
+ foreach(SINGLE_PATH ${HDF5_CXX_LIBRARIES})
+ get_filename_component(HDF5_LIBRARY_DIRS ${SINGLE_PATH} DIRECTORY)
+ set(_TMP_RESULT "${_TMP_RESULT}${_GLUE}${HDF5_LIBRARY_DIRS}")
+ set(_GLUE ";") # delimiter
+ endforeach()
+ set(HDF5_LIBRARY_DIRS ${_TMP_RESULT})
+
+ # message("XXX: CMAKE_CURRENT_SOURCE_DIR '${CMAKE_CURRENT_SOURCE_DIR}'")
+ # message("XXX: HDF5_LIBRARY_DIRS '${HDF5_LIBRARY_DIRS}'")
+ # message("XXX: VTK_LIBRARIES '${VTK_LIBRARIES}'")
+ # message("XXX: VTK_LIBRARY_DIRS '${VTK_LIBRARY_DIRS}'")
+ # message("XXX: ECELL4_SHARED_DIRS '${ECELL4_SHARED_DIRS}'")
+
+ set(SETUP_PY_IN ${CMAKE_CURRENT_SOURCE_DIR}/setup.py.in)
+ # set(SETUP_PY ${CMAKE_CURRENT_SOURCE_DIR}/setup.py)
+ set(SETUP_PY ${CMAKE_CURRENT_BINARY_DIR}/setup.py)
+ set(INIT_PY_IN ${CMAKE_CURRENT_SOURCE_DIR}/lib/ecell4/__init__.py.in)
+ set(INIT_PY ${CMAKE_CURRENT_SOURCE_DIR}/lib/ecell4/__init__.py)
+ set(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/build/timestanp)
+
+ configure_file(${SETUP_PY_IN} ${SETUP_PY})
+ configure_file(${INIT_PY_IN} ${INIT_PY})
+
+ if (NO_SHARED)
+ add_custom_command(
+ OUTPUT ${OUTPUT}
+ COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} build_ext
+ COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} bdist_wheel
+ COMMAND ${CMAKE_COMMAND} -E touch ${OUTPUT})
+ else()
+ add_custom_command(
+ OUTPUT ${OUTPUT}
+ COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} build_ext -L${ECELL4_SHARED_DIRS} --prefer-shared
+ COMMAND ${CMAKE_COMMAND} -E touch ${OUTPUT})
+ endif()
+
+ add_custom_target(python ALL DEPENDS ${OUTPUT})
+ add_test(
+ NAME python_test
+ COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} test ${OPTS})
+ install(DIRECTORY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/python${PYTHON_VERSION}/site-packages)
+
+ if (NO_SHARED)
+ install(CODE "
+ set(ENV{PYTHONPATH} ${CMAKE_INSTALL_PREFIX}/lib/python${PYTHON_VERSION}/site-packages)
+ set(ENV{LIBRARY_PATH} ${CMAKE_INSTALL_PREFIX}/lib)
+ execute_process(COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --prefix=${CMAKE_INSTALL_PREFIX})")
+ else()
+ install(CODE "
+ set(ENV{PYTHONPATH} ${CMAKE_INSTALL_PREFIX}/lib/python${PYTHON_VERSION}/site-packages)
+ set(ENV{LIBRARY_PATH} ${CMAKE_INSTALL_PREFIX}/lib)
+ execute_process(COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --prefix=${CMAKE_INSTALL_PREFIX} --prefer-shared)")
+ endif()
+ # execute_process(COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --prefix=${CMAKE_INSTALL_PREFIX} ${OPTS})")
+endif()
diff --git a/python/MANIFEST.in b/python/MANIFEST.in
new file mode 100644
index 0000000..830549c
--- /dev/null
+++ b/python/MANIFEST.in
@@ -0,0 +1,18 @@
+include setup.py
+include MANIFEST.in
+
+graft lib
+graft src
+
+global-exclude *.so
+global-exclude *.pyc
+global-exclude *.pyo
+global-exclude *~
+global-exclude *.swp
+global-exclude \#*
+global-exclude .git*
+global-exclude .DS_Store
+global-exclude *.cmake
+global-exclude Makefile
+global-exclude CMakeFiles
+
diff --git a/python/lib/ecell4/.gitignore b/python/lib/ecell4/.gitignore
new file mode 100644
index 0000000..ce1da4c
--- /dev/null
+++ b/python/lib/ecell4/.gitignore
@@ -0,0 +1 @@
+*.cpp
diff --git a/python/lib/ecell4/CompartmentSpace.pxi b/python/lib/ecell4/CompartmentSpace.pxi
new file mode 100644
index 0000000..9f01dd7
--- /dev/null
+++ b/python/lib/ecell4/CompartmentSpace.pxi
@@ -0,0 +1,40 @@
+from cython cimport address
+from cython.operator cimport dereference as deref
+
+
+cdef class CompartmentSpaceVectorImpl:
+
+ def __cinit__(self, Real3 edge_lengths):
+ self.thisptr = new Cpp_CompartmentSpaceVectorImpl(deref(edge_lengths.thisptr))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def volume(self):
+ return self.thisptr.volume()
+
+ def edge_lengths(self):
+ cdef Cpp_Real3 lengths = self.thisptr.edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def num_molecules(self, Species sp):
+ return self.thisptr.num_molecules(deref(sp.thisptr))
+
+ def list_species(self):
+ cdef vector[Cpp_Species] raw_species_list = self.thisptr.list_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = raw_species_list.begin()
+ while it != raw_species_list.end():
+ retval.append(
+ Species_from_Cpp_Species(<Cpp_Species*>address(deref(it))))
+ inc(it)
+ return retval
+
+ def set_volume(self, Real volume):
+ self.thisptr.set_volume(volume)
+
+ def add_molecules(self, Species sp, Integer num):
+ self.thisptr.add_molecules(deref(sp.thisptr), num)
+
+ def remove_molecules(self, Species sp, Integer num):
+ self.thisptr.remove_molecules(deref(sp.thisptr), num)
diff --git a/python/lib/ecell4/Integer3.pxi b/python/lib/ecell4/Integer3.pxi
new file mode 100644
index 0000000..46433a7
--- /dev/null
+++ b/python/lib/ecell4/Integer3.pxi
@@ -0,0 +1,217 @@
+from cython.operator cimport dereference as deref
+from cython cimport address
+cimport integer3operators
+
+cdef class Integer3:
+ """A class representing a vector consisting of three integers.
+
+ Integer3(Integer p1, Integer p2, Integer p3)
+
+ """
+
+ def __init__(self, Integer p1, Integer p2, Integer p3):
+ """Constructor.
+
+ Parameters
+ ----------
+ p1 : Integer
+ The first value in the vector.
+ p2 : Integer
+ The second value in the vector.
+ p3 : Integer
+ The third value in the vector.
+
+ """
+ pass
+
+ def __cinit__(self, Integer col, Integer row, Integer layer):
+ self.thisptr = new Cpp_Integer3(col, row, layer)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ @property
+ def col(self):
+ """Return the first value."""
+ return self.thisptr.col
+
+ @property
+ def row(self):
+ """Return the second value."""
+ return self.thisptr.row
+
+ @property
+ def layer(self):
+ """Return the third value."""
+ return self.thisptr.layer
+
+ def __setitem__(self, Integer i, Integer val):
+ if i > 2:
+ raise IndexError("index out of bounds")
+ deref(self.thisptr)[i] = val
+
+ def __getitem__(self, Integer i):
+ if i > 2:
+ raise IndexError("index out of bounds")
+ return deref(self.thisptr)[i]
+
+ def __add__(Integer3 self, Integer3 other):
+ return integer3_add(self, other)
+
+ def __sub__(Integer3 self, Integer3 other):
+ return integer3_subtract(self, other)
+
+ def __abs__(Integer3 self):
+ return integer3_abs(self)
+
+ def __mul__(self, other):
+ if isinstance(self, Integer3):
+ return integer3_multiply(<Integer3>self, <Integer>other)
+ elif isinstance(other, Integer3):
+ return integer3_multiply(<Integer3>other, <Integer>self)
+ else:
+ raise ValueError(
+ 'invalid value was given: '
+ + repr(self) + ' : ' + repr(other))
+
+ # def __div__(Integer3 self, Integer other):
+ # return integer3_divide(self, other)
+
+ # def __truediv__(Integer3 self, Integer other):
+ # return integer3_divide(self, other)
+
+ # def __mul__(self, other):
+ # if isinstance(self, Integer3):
+ # return integer3_multiply(<Integer3>self, <Integer>other)
+ # elif isinstance(other, Integer3):
+ # return integer3_multiply(<Integer3>other, <Integer>self)
+ # else:
+ # raise ValueError(
+ # 'invalid value was given: '
+ # + repr(self) + ' : ' + repr(other))
+
+ def __reduce__(self):
+ return (Integer3, tuple(self))
+
+cdef Integer3 Integer3_from_Cpp_Integer3(Cpp_Integer3 *p):
+ cdef Cpp_Integer3 *new_obj = new Cpp_Integer3(<Cpp_Integer3> deref(p))
+ r = Integer3(0.0, 0.0, 0.0)
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+def integer3_add(Integer3 p1, Integer3 p2):
+ """integer3_add(p1, p2) -> Integer3
+
+ Add two ``Integer3``s, and returns the sum.
+
+ Parameters
+ ----------
+ p1 : Integer3
+ The first vector.
+ p2 : Integer3
+ The second vector.
+
+ Returns
+ -------
+ Integer3:
+ The sum of two vectors, ``p1 + p2``.
+
+ """
+ cdef Cpp_Integer3 r = integer3operators.add(deref(p1.thisptr), deref(p2.thisptr))
+ return Integer3_from_Cpp_Integer3(address(r))
+
+def integer3_subtract(Integer3 p1, Integer3 p2):
+ """integer3_subtract(p1, p2) -> Integer3
+
+ Subtract p2 from p1.
+
+ Parameters
+ ----------
+ p1 : Integer3
+ The left-hand-side vector.
+ p2 : Integer3
+ The right-hand-side vector.
+
+ Returns
+ -------
+ Integer3:
+ Its difference, ``p1 - p2``.
+
+ """
+ cdef Cpp_Integer3 r = integer3operators.subtract(deref(p1.thisptr), deref(p2.thisptr))
+ return Integer3_from_Cpp_Integer3(address(r))
+
+def integer3_multiply(Integer3 p1, Integer p2):
+ """integer3_multiply(p1, p2) -> Integer3
+
+ Multiply p1 by p2.
+
+ Parameters
+ ----------
+ p1 : Integer3
+ A vector.
+ p2 : Integer
+ A factor.
+
+ Returns
+ -------
+ Integer3:
+ The multipled vector, ``p1 * p2``.
+
+ """
+ cdef Cpp_Integer3 r = integer3operators.multiply(deref(p1.thisptr), p2)
+ return Integer3_from_Cpp_Integer3(address(r))
+
+def integer3_length_sq(Integer3 p1):
+ """integer3_length_sq(p1) -> Integer
+
+ Return a square of a Euclidean norm of the given vector.
+
+ """
+ return integer3operators.length_sq(deref(p1.thisptr))
+
+def integer3_length(Integer3 p1):
+ """integer3_length(p1) -> Real
+
+ Return a Euclidean norm of the given vector.
+ This is almost equivalent to call ``sqrt(length_sq(p1))``
+
+ """
+ return integer3operators.length(deref(p1.thisptr))
+
+def integer3_dot_product(Integer3 p1, Integer3 p2):
+ """integer3_dot_product(p1, p2) -> Integer
+
+ Return a dot product between two vectors
+
+ """
+ return integer3operators.dot_product(deref(p1.thisptr), deref(p2.thisptr))
+
+def integer3_abs(Integer3 p1):
+ """integer3_abs(p1) -> Integer3
+
+ Return an absolute vector of the given vector.
+
+ Parameters
+ ----------
+ p1 : Integer3
+ A vector.
+
+ Returns
+ -------
+ Integer3:
+ The absolute vector, which consists of absolute value
+ of the given vector.
+
+ Notes
+ -----
+ This is NOT for taking the norm of a vector.
+
+ See Also
+ --------
+ length
+
+ """
+ cdef Cpp_Integer3 r = integer3operators.abs(deref(p1.thisptr))
+ return Integer3_from_Cpp_Integer3(address(r))
diff --git a/python/lib/ecell4/Model.pxi b/python/lib/ecell4/Model.pxi
new file mode 100644
index 0000000..c7aed4f
--- /dev/null
+++ b/python/lib/ecell4/Model.pxi
@@ -0,0 +1,253 @@
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+
+from libcpp.vector cimport vector
+
+
+cdef class Model:
+ """A base class of a model
+
+ Model()
+ """
+
+ def __init__(self):
+ """Constructor"""
+ pass
+
+ def __cinit__(self):
+ # self.thisptr = new shared_ptr[Cpp_Model](
+ # new Cpp_Model()) # cannot allocate an object of abstract type
+ # self.thisptr = new shared_ptr[Cpp_Model](
+ # <Cpp_Model*>(new Cpp_NetworkModel()))
+ self.thisptr = <shared_ptr[Cpp_Model]>(shared_ptr[Cpp_NetworkModel](new Cpp_NetworkModel()))
+
+ # def __dealloc__(self):
+ # del self.thisptr
+
+ def add_species_attribute(self, Species sp):
+ """add_species_attribute(sp)
+
+ Add a species attribute to the bottom.
+
+ Parameters
+ ----------
+ sp : Species
+ A new species with attributes.
+
+ """
+ self.thisptr.get().add_species_attribute(deref(sp.thisptr))
+
+ def has_species_attribute(self, Species sp):
+ """has_species_attribute(sp) -> bool
+
+ Return if the given species can be attributed or not.
+
+ """
+ return self.thisptr.get().has_species_attribute(deref(sp.thisptr))
+
+ def remove_species_attribute(self, Species sp):
+ """remove_species_attribute(sp)
+
+ Remove the species attribute.
+
+ """
+ self.thisptr.get().remove_species_attribute(deref(sp.thisptr))
+
+ def add_reaction_rule(self, ReactionRule rr):
+ """add_reaction_rule(rr)
+
+ Add a new reaction rule.
+
+ Parameters
+ ----------
+ rr : ReactionRule
+ A new reaction rule.
+
+ """
+ self.thisptr.get().add_reaction_rule(deref(rr.thisptr))
+
+ def remove_reaction_rule(self, ReactionRule rr):
+ """remove_reaction_rule(rr)
+
+ Remove a reaction rule.
+
+ """
+ self.thisptr.get().remove_reaction_rule(deref(rr.thisptr))
+
+ def has_reaction_rule(self, ReactionRule rr):
+ """has_reaction_rule(rr) -> bool
+
+ Return if the given reaction rule is existing or not.
+
+ """
+ return self.thisptr.get().has_reaction_rule(deref(rr.thisptr))
+
+ def apply_species_attributes(self, Species sp):
+ """apply_species_attributes(sp) -> Species
+
+ Return a species with attributes.
+
+ Parameters
+ ----------
+ sp : Species
+ An original species.
+
+ Returns
+ -------
+ Species:
+ A new species attributed by species attributes in the model.
+
+ """
+ cdef Cpp_Species retval = self.thisptr.get().apply_species_attributes(
+ deref(sp.thisptr))
+ return Species_from_Cpp_Species(address(retval))
+
+ def num_reaction_rules(self):
+ """Return a number of reaction rules contained in the model."""
+ return self.thisptr.get().num_reaction_rules()
+
+ def reaction_rules(self):
+ """Return a list of reaction rules contained in the model."""
+ cdef vector[Cpp_ReactionRule] c_rr_vector = self.thisptr.get().reaction_rules()
+ retval = []
+ cdef vector[Cpp_ReactionRule].iterator it = c_rr_vector.begin()
+ while it != c_rr_vector.end():
+ retval.append(ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def species_attributes(self):
+ """Return a list of species attributes contained in the model."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().species_attributes()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def list_species(self):
+ """Return a list of species, contained in reaction rules in the model."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def query_reaction_rules(self, Species sp1, Species sp2 = None):
+ """query_reaction_rules(sp1, sp2=None) -> [ReactionRule]
+
+ Query and return a list of reaction rules, which have the given species
+ as their reactants.
+
+ Parameters
+ ----------
+ sp1 : Species
+ The first reactant
+ sp2 : Species
+ The second reactant.
+ This is for querying second order reaction rules.
+
+ Returns
+ -------
+ list:
+ A list of ``ReactionRule``s.
+
+ """
+ cdef vector[Cpp_ReactionRule] rules
+ if sp2 is None:
+ rules = self.thisptr.get().query_reaction_rules(
+ deref(sp1.thisptr))
+ else:
+ rules = self.thisptr.get().query_reaction_rules(
+ deref(sp1.thisptr), deref(sp2.thisptr))
+ retval = []
+ cdef vector[Cpp_ReactionRule].iterator it = rules.begin()
+ while it != rules.end():
+ retval.append(ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def add_species_attributes(self, attrs):
+ """add_species_attributes(attrs)
+
+ Extend a list of species attributes to the bottom.
+
+ Parameters
+ ----------
+ attrs : list
+ A list of new ``Species`` with attributes.
+
+ """
+ cdef vector[Cpp_Species] species
+ for sp in attrs:
+ species.push_back(deref((<Species>sp).thisptr))
+ self.thisptr.get().add_species_attributes(species)
+
+ def add_reaction_rules(self, rrs):
+ """add_reaction_rules(rrs)
+
+ Add a list of new reaction rules.
+
+ Parameters
+ ----------
+ rrs : list
+ A list of new ``ReactionRule``s.
+
+ """
+ cdef vector[Cpp_ReactionRule] reaction_rules
+ for rr in rrs:
+ reaction_rules.push_back(deref((<ReactionRule>rr).thisptr))
+ self.thisptr.get().add_reaction_rules(reaction_rules)
+
+ def expand(self, seeds, max_itr=None, max_stoich=None):
+ """expand(seeds, max_itr=None, max_stoich=None) -> Model
+
+ Expand a rule-based model into a network model.
+
+ Parameters
+ ----------
+ seeds : list
+ A list of ``Species`` which gives seeds.
+ max_itr : Integer
+ A maximum number of iterations to generate new products.
+ max_stoich : Integer
+ A maximum stoichiometry of ``UnitSpecies`` in a ``Species``.
+
+ Returns
+ -------
+ Model:
+ A network model.
+
+ """
+ cdef vector[Cpp_Species] _seeds
+ cdef map[Cpp_Species, Integer] _max_stoich
+ for sp in seeds:
+ if not isinstance(sp, Species):
+ raise ValueError(
+ 'seeds must be given as a list of Species.'
+ + ' {0} given.'.format(repr(sp)))
+ _seeds.push_back(deref((<Species>sp).thisptr))
+
+ if max_stoich is not None:
+ for sp, n in max_stoich.items():
+ _max_stoich[deref((<Species>sp).thisptr)] = <Integer>n
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds, <Integer>max_itr, _max_stoich))
+ elif max_itr is not None:
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds, <Integer>max_itr))
+ else:
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds))
+
+cdef Model Model_from_Cpp_Model(shared_ptr[Cpp_Model] m):
+ r = Model()
+ r.thisptr.swap(m)
+ return r
diff --git a/python/lib/ecell4/NetfreeModel.pxi b/python/lib/ecell4/NetfreeModel.pxi
new file mode 100644
index 0000000..c2824e1
--- /dev/null
+++ b/python/lib/ecell4/NetfreeModel.pxi
@@ -0,0 +1,290 @@
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+
+from libcpp.vector cimport vector
+from libcpp.map cimport map
+from shared_ptr cimport shared_ptr
+
+
+cdef class NetfreeModel:
+ """A netfree model class.
+
+ NetfreeModel()
+
+ """
+
+ def __init__(self):
+ """Constructor."""
+ pass
+
+ def __cinit__(self):
+ # self.thisptr = new NetfreeModel()
+ # self.thisptr = new shared_ptr[Cpp_NetfreeModel](new Cpp_NetfreeModel())
+ self.thisptr = shared_ptr[Cpp_NetfreeModel](new Cpp_NetfreeModel())
+
+ # def __dealloc__(self):
+ # del self.thisptr
+
+ def add_species_attribute(self, Species sp):
+ """add_species_attribute(sp)
+
+ Add a species attribute to the bottom.
+
+ Parameters
+ ----------
+ sp : Species
+ A new species with attributes.
+
+ """
+ self.thisptr.get().add_species_attribute(deref(sp.thisptr))
+
+ def has_species_attribute(self, Species sp):
+ """has_species_attribute(sp) -> bool
+
+ Return if the given species can be attributed or not.
+
+ """
+ return self.thisptr.get().has_species_attribute(deref(sp.thisptr))
+
+ def remove_species_attribute(self, Species sp):
+ """remove_species_attribute(sp)
+
+ Remove the species attribute.
+
+ """
+ self.thisptr.get().remove_species_attribute(deref(sp.thisptr))
+
+ def add_reaction_rule(self, ReactionRule rr):
+ """add_reaction_rule(rr)
+
+ Add a new reaction rule.
+
+ Parameters
+ ----------
+ rr : ReactionRule
+ A new reaction rule.
+
+ """
+ self.thisptr.get().add_reaction_rule(deref(rr.thisptr))
+
+ def remove_reaction_rule(self, ReactionRule rr):
+ """remove_reaction_rule(rr)
+
+ Remove a reaction rule.
+
+ """
+ self.thisptr.get().remove_reaction_rule(deref(rr.thisptr))
+
+ def has_reaction_rule(self, ReactionRule rr):
+ """has_reaction_rule(rr) -> bool
+
+ Return if the given reaction rule is existing or not.
+
+ """
+ return self.thisptr.get().has_reaction_rule(deref(rr.thisptr))
+
+ def num_reaction_rules(self):
+ """Return a number of reaction rules contained in the model."""
+ return self.thisptr.get().num_reaction_rules()
+
+ def apply_species_attributes(self, Species sp):
+ """apply_species_attributes(sp) -> Species
+
+ Return a species with attributes.
+
+ Parameters
+ ----------
+ sp : Species
+ An original species.
+
+ Returns
+ -------
+ Species:
+ A new species attributed by species attributes in the model.
+
+ """
+ cdef Cpp_Species retval = self.thisptr.get().apply_species_attributes(
+ deref(sp.thisptr))
+ return Species_from_Cpp_Species(address(retval))
+
+ # def create_species(self, string name):
+ # cdef Cpp_Species retval = self.thisptr.get().create_species(name)
+ # return Species_from_Cpp_Species(address(retval))
+
+ def reaction_rules(self):
+ """Return a list of reaction rules contained in the model."""
+ cdef vector[Cpp_ReactionRule] c_rr_vector = self.thisptr.get().reaction_rules()
+ retval = []
+ cdef vector[Cpp_ReactionRule].iterator it = c_rr_vector.begin()
+ while it != c_rr_vector.end():
+ retval.append(ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def species_attributes(self):
+ """Return a list of species attributes contained in the model."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().species_attributes()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def list_species(self):
+ """Return a list of species, contained in reaction rules in the model."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def query_reaction_rules(self, Species sp1, Species sp2 = None):
+ """query_reaction_rules(sp1, sp2=None) -> [ReactionRule]
+
+ Query and return a list of reaction rules, which have the given species
+ as their reactants.
+
+ Parameters
+ ----------
+ sp1 : Species
+ The first reactant
+ sp2 : Species
+ The second reactant. This is for querying second order reaction rules.
+
+ Returns
+ -------
+ list:
+ A list of ``ReactionRule``s.
+
+ """
+ cdef vector[Cpp_ReactionRule] rules
+ if sp2 is None:
+ rules = self.thisptr.get().query_reaction_rules(
+ deref(sp1.thisptr))
+ else:
+ rules = self.thisptr.get().query_reaction_rules(
+ deref(sp1.thisptr), deref(sp2.thisptr))
+ retval = []
+ cdef vector[Cpp_ReactionRule].iterator it = rules.begin()
+ while it != rules.end():
+ retval.append(ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def add_species_attributes(self, attrs):
+ """add_species_attributes(attrs)
+
+ Extend a list of species attributes to the bottom.
+
+ Parameters
+ ----------
+ attrs : list
+ A list of new ``Species`` with attributes.
+
+ """
+ cdef vector[Cpp_Species] species
+ for sp in attrs:
+ species.push_back(deref((<Species>sp).thisptr))
+ self.thisptr.get().add_species_attributes(species)
+
+ def add_reaction_rules(self, rrs):
+ """add_reaction_rules(rrs)
+
+ Add a list of new reaction rules.
+
+ Parameters
+ ----------
+ rrs : list
+ A list of new ``ReactionRule``s.
+
+ """
+ cdef vector[Cpp_ReactionRule] reaction_rules
+ for rr in rrs:
+ reaction_rules.push_back(deref((<ReactionRule>rr).thisptr))
+ self.thisptr.get().add_reaction_rules(reaction_rules)
+
+ def expand(self, seeds, max_itr=None, max_stoich=None):
+ """expand(seeds, max_itr=None, max_stoich=None) -> Model
+
+ Expand a rule-based model into a network model.
+
+ Parameters
+ ----------
+ seeds : list
+ A list of ``Species`` which gives seeds.
+ max_itr : Integer
+ A maximum number of iterations to generate new products.
+ max_stoich : dict
+ A maximum stoichiometry of each ``UnitSpecies`` in a ``Species``.
+ Given as a set of pairs of ``Species`` and the stoichiometry.
+
+ Returns
+ -------
+ Model:
+ A network model.
+
+ """
+ cdef vector[Cpp_Species] _seeds
+ cdef map[Cpp_Species, Integer] _max_stoich
+ for sp in seeds:
+ if not isinstance(sp, Species):
+ raise ValueError(
+ 'seeds must be given as a list of Species.'
+ + ' {0} given.'.format(repr(sp)))
+ _seeds.push_back(deref((<Species>sp).thisptr))
+
+ if max_stoich is not None:
+ for sp, n in max_stoich.items():
+ _max_stoich[deref((<Species>sp).thisptr)] = <Integer>n
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds, <Integer>max_itr, _max_stoich))
+ elif max_itr is not None:
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds, <Integer>max_itr))
+ else:
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds))
+
+ def set_effective(self, effective):
+ """set_effective(effective)
+
+ Set if this model uses effective or intrinsic kinetic rates.
+
+ Parameters
+ ----------
+ effective : bool
+ Whether this model is based on the effective reaction rates or not.
+ If True, this model automatically halve the rate of homodimerization
+ reactions.
+
+ """
+ self.thisptr.get().set_effective(effective)
+
+ def effective(self):
+ """effective()
+
+ Return if this model uses effective or intrinsic kinetic rates.
+ """
+ return self.thisptr.get().effective()
+
+ def __reduce__(self):
+ return (__rebuild_netfree_model, (self.species_attributes(), self.reaction_rules()))
+
+cdef __rebuild_netfree_model(attrs, rrs):
+ m = NetfreeModel()
+ m.add_species_attributes(attrs)
+ m.add_reaction_rules(rrs)
+ return m
+
+cdef NetfreeModel NetfreeModel_from_Cpp_NetfreeModel(
+ shared_ptr[Cpp_NetfreeModel] m):
+ r = NetfreeModel()
+ r.thisptr.swap(m)
+ return r
diff --git a/python/lib/ecell4/NetworkModel.pxi b/python/lib/ecell4/NetworkModel.pxi
new file mode 100644
index 0000000..1998802
--- /dev/null
+++ b/python/lib/ecell4/NetworkModel.pxi
@@ -0,0 +1,265 @@
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+
+from libcpp.vector cimport vector
+
+
+cdef class NetworkModel:
+ """A network model class.
+
+ NetworkModel()
+
+ """
+
+ def __init__(self):
+ """Constructor."""
+ pass
+
+ def __cinit__(self):
+ # self.thisptr = new NetworkModel()
+ # self.thisptr = new shared_ptr[Cpp_NetworkModel](new Cpp_NetworkModel())
+ self.thisptr = shared_ptr[Cpp_NetworkModel](new Cpp_NetworkModel())
+
+ # def __dealloc__(self):
+ # del self.thisptr
+
+ def add_species_attribute(self, Species sp):
+ """add_species_attribute(sp)
+
+ Add a species attribute to the bottom.
+
+ Parameters
+ ----------
+ sp : Species
+ A new species with attributes.
+
+ """
+ self.thisptr.get().add_species_attribute(deref(sp.thisptr))
+
+ def has_species_attribute(self, Species sp):
+ """has_species_attribute(sp) -> bool
+
+ Return if the given species can be attributed or not.
+
+ """
+ return self.thisptr.get().has_species_attribute(deref(sp.thisptr))
+
+ def remove_species_attribute(self, Species sp):
+ """remove_species_attribute(sp)
+
+ Remove the species attribute.
+
+ """
+ self.thisptr.get().remove_species_attribute(deref(sp.thisptr))
+
+ def add_reaction_rule(self, ReactionRule rr):
+ """add_reaction_rule(rr)
+
+ Add a new reaction rule.
+
+ Parameters
+ ----------
+ rr : ReactionRule
+ A new reaction rule.
+
+ """
+ self.thisptr.get().add_reaction_rule(deref(rr.thisptr))
+
+ def remove_reaction_rule(self, ReactionRule rr):
+ """remove_reaction_rule(rr)
+
+ Remove a reaction rule.
+
+ """
+ self.thisptr.get().remove_reaction_rule(deref(rr.thisptr))
+
+ def has_reaction_rule(self, ReactionRule rr):
+ """has_reaction_rule(rr) -> bool
+
+ Return if the given reaction rule is existing or not.
+
+ """
+ return self.thisptr.get().has_reaction_rule(deref(rr.thisptr))
+
+ def num_reaction_rules(self):
+ """Return a number of reaction rules contained in the model."""
+ return self.thisptr.get().num_reaction_rules()
+
+ def apply_species_attributes(self, Species sp):
+ """apply_species_attributes(sp) -> Species
+
+ Return a species with attributes.
+
+ Parameters
+ ----------
+ sp : Species
+ An original species.
+
+ Returns
+ -------
+ Species:
+ A new species attributed by species attributes in the model.
+
+ """
+ cdef Cpp_Species retval = self.thisptr.get().apply_species_attributes(
+ deref(sp.thisptr))
+ return Species_from_Cpp_Species(address(retval))
+
+ # def create_species(self, string name):
+ # cdef Cpp_Species retval = self.thisptr.get().create_species(name)
+ # return Species_from_Cpp_Species(address(retval))
+
+ def reaction_rules(self):
+ """Return a list of reaction rules contained in the model."""
+ cdef vector[Cpp_ReactionRule] c_rr_vector = self.thisptr.get().reaction_rules()
+ retval = []
+ cdef vector[Cpp_ReactionRule].iterator it = c_rr_vector.begin()
+ while it != c_rr_vector.end():
+ retval.append(ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def species_attributes(self):
+ """Return a list of species attributes contained in the model."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().species_attributes()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def list_species(self):
+ """Return a list of species, contained in reaction rules in the model."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def query_reaction_rules(self, Species sp1, Species sp2 = None):
+ """query_reaction_rules(sp1, sp2=None) -> [ReactionRule]
+
+ Query and return a list of reaction rules, which have the given species
+ as their reactants.
+
+ Parameters
+ ----------
+ sp1 : Species
+ The first reactant
+ sp2 : Species
+ The second reactant. This is for querying second order reaction rules.
+
+ Returns
+ -------
+ list:
+ A list of ``ReactionRule``s.
+
+ """
+ cdef vector[Cpp_ReactionRule] rules
+ if sp2 is None:
+ rules = self.thisptr.get().query_reaction_rules(
+ deref(sp1.thisptr))
+ else:
+ rules = self.thisptr.get().query_reaction_rules(
+ deref(sp1.thisptr), deref(sp2.thisptr))
+ retval = []
+ cdef vector[Cpp_ReactionRule].iterator it = rules.begin()
+ while it != rules.end():
+ retval.append(ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def add_species_attributes(self, attrs):
+ """add_species_attributes(attrs)
+
+ Extend a list of species attributes to the bottom.
+
+ Parameters
+ ----------
+ attrs : list
+ A list of new ``Species`` with attributes.
+
+ """
+ cdef vector[Cpp_Species] species
+ for sp in attrs:
+ species.push_back(deref((<Species>sp).thisptr))
+ self.thisptr.get().add_species_attributes(species)
+
+ def add_reaction_rules(self, rrs):
+ """add_reaction_rules(rrs)
+
+ Add a list of new reaction rules.
+
+ Parameters
+ ----------
+ rrs : list
+ A list of new ``ReactionRule``s.
+
+ """
+ cdef vector[Cpp_ReactionRule] reaction_rules
+ for rr in rrs:
+ reaction_rules.push_back(deref((<ReactionRule>rr).thisptr))
+ self.thisptr.get().add_reaction_rules(reaction_rules)
+
+ def expand(self, seeds, max_itr=None, max_stoich=None):
+ """expand(seeds, max_itr=None, max_stoich=None) -> Model
+
+ Expand a rule-based model into a network model.
+
+ Parameters
+ ----------
+ seeds : list
+ A list of ``Species`` which gives seeds.
+ max_itr : Integer
+ A maximum number of iterations to generate new products.
+ max_stoich : Integer
+ A maximum stoichiometry of ``UnitSpecies`` in a ``Species``.
+
+ Returns
+ -------
+ Model:
+ A network model.
+
+ """
+ cdef vector[Cpp_Species] _seeds
+ cdef map[Cpp_Species, Integer] _max_stoich
+ for sp in seeds:
+ if not isinstance(sp, Species):
+ raise ValueError(
+ 'seeds must be given as a list of Species.'
+ + ' {0} given.'.format(repr(sp)))
+ _seeds.push_back(deref((<Species>sp).thisptr))
+
+ if max_stoich is not None:
+ for sp, n in max_stoich.items():
+ _max_stoich[deref((<Species>sp).thisptr)] = <Integer>n
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds, <Integer>max_itr, _max_stoich))
+ elif max_itr is not None:
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds, <Integer>max_itr))
+ else:
+ return Model_from_Cpp_Model(
+ self.thisptr.get().expand(_seeds))
+
+ def __reduce__(self):
+ return (__rebuild_network_model, (self.species_attributes(), self.reaction_rules()))
+
+def __rebuild_network_model(attrs, rrs):
+ m = NetworkModel()
+ m.add_species_attributes(attrs)
+ m.add_reaction_rules(rrs)
+ return m
+
+cdef NetworkModel NetworkModel_from_Cpp_NetworkModel(
+ shared_ptr[Cpp_NetworkModel] m):
+ r = NetworkModel()
+ r.thisptr.swap(m)
+ return r
diff --git a/python/lib/ecell4/Particle.pxi b/python/lib/ecell4/Particle.pxi
new file mode 100644
index 0000000..8a82a2d
--- /dev/null
+++ b/python/lib/ecell4/Particle.pxi
@@ -0,0 +1,132 @@
+from cython.operator cimport dereference as deref
+from cython cimport address, declare
+from libcpp.vector cimport vector
+from libcpp.pair cimport pair
+from libcpp.string cimport string
+cimport util
+
+
+cdef class ParticleID:
+ """A class representing an ID of each particle
+
+ ParticleID(value)
+
+ """
+
+ def __init__(self, value = None):
+ """Constructor.
+
+ Parameters
+ ----------
+ value : tuple
+ A pair of integers, lot and serial.
+
+ """
+ pass
+
+ def __cinit__(self, value = None):
+ cdef pair[int, unsigned long long] val
+ if value is None:
+ self.thisptr = new Cpp_ParticleID()
+ else:
+ val.first = value[0]
+ val.second = value[1]
+ self.thisptr = new Cpp_ParticleID(val)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def __richcmp__(ParticleID self, ParticleID rhs, int op):
+ cdef int compare
+ if deref(self.thisptr) > deref(rhs.thisptr):
+ compare = 1
+ elif deref(self.thisptr) < deref(rhs.thisptr):
+ compare = -1
+ else: # self == rhs
+ compare = 0
+ return util.richcmp_helper(compare, op)
+
+ def lot(self):
+ """Return the first value."""
+ return self.thisptr.lot()
+
+ def serial(self):
+ """Return the second value."""
+ return self.thisptr.serial()
+
+ def __reduce__(self):
+ return (ParticleID, ((self.lot(), self.serial()), ))
+
+cdef ParticleID ParticleID_from_Cpp_ParticleID(Cpp_ParticleID* p):
+ cdef Cpp_ParticleID *new_obj = new Cpp_ParticleID(<Cpp_ParticleID> deref(p))
+ r = ParticleID((0, 0))
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+cdef class Particle:
+ """A class representing a particle
+
+ Particle(Species sp, Real3 pos, Real radius, Real D)
+
+ """
+
+ def __init__(self, Species sp, Real3 pos, Real radius, Real D):
+ """Constructor.
+
+ Parameters
+ ----------
+ sp : Species
+ A species, which the particle belongs to.
+ pos : Real3
+ A position of the particle.
+ radius : Real
+ A radius of the particle. This must be positive.
+ D : Real
+ A diffusion constant. This must be positive.
+
+ """
+ pass
+
+ def __cinit__(self, Species sp, Real3 pos, Real radius, Real D):
+ self.thisptr = new Cpp_Particle(
+ deref(sp.thisptr), deref(pos.thisptr), radius, D)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def position(self):
+ """position() -> Real3
+
+ Return the position.
+
+ """
+ cdef Cpp_Real3 pos = self.thisptr.position()
+ return Real3_from_Cpp_Real3(address(pos))
+
+ def radius(self):
+ """Return the radius."""
+ return self.thisptr.radius()
+
+ def D(self):
+ """Return the diffusion coefficient."""
+ return self.thisptr.D()
+
+ def species(self):
+ """species() -> Species
+
+ Return the species.
+
+ """
+ cdef Cpp_Species sp = self.thisptr.species()
+ return Species_from_Cpp_Species(address(sp))
+
+ def __reduce__(self):
+ return (Particle, (self.species(), self.position(), self.radius(), self.D()))
+
+cdef Particle Particle_from_Cpp_Particle(Cpp_Particle* p):
+ cdef Cpp_Particle *new_obj = new Cpp_Particle(<Cpp_Particle> deref(p))
+ r = Particle(Species(), Real3(0, 0, 0), 0, 0)
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
diff --git a/python/lib/ecell4/ParticleSpace.pxi b/python/lib/ecell4/ParticleSpace.pxi
new file mode 100644
index 0000000..369453c
--- /dev/null
+++ b/python/lib/ecell4/ParticleSpace.pxi
@@ -0,0 +1,77 @@
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+
+from libcpp.pair cimport pair
+from libcpp.vector cimport vector
+
+
+cdef class ParticleSpaceVectorImpl:
+
+ def __cinit__(self, Real3 edge_lengths):
+ self.thisptr = new Cpp_ParticleSpaceVectorImpl(deref(edge_lengths.thisptr))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def edge_lengths(self):
+ cdef Cpp_Real3 r = self.thisptr.edge_lengths()
+ return Real3_from_Cpp_Real3(address(r))
+
+ def num_particles(self, Species sp = None):
+ if sp is None:
+ return self.thisptr.num_particles()
+ else:
+ return self.thisptr.num_particles(deref(sp.thisptr))
+
+ def update_particle(self, ParticleID pid, Particle p):
+ return self.thisptr.update_particle(deref(pid.thisptr), deref(p.thisptr))
+
+ def list_particles(self):
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] \
+ particles = self.thisptr.list_particles()
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def has_particle(self, ParticleID pid):
+ return self.thisptr.has_particle(deref(pid.thisptr))
+
+ def get_particle(self, ParticleID pid):
+ cdef pair[Cpp_ParticleID, Cpp_Particle] raw_particle_set = self.thisptr.get_particle(deref(pid.thisptr))
+ return ( ParticleID_from_Cpp_ParticleID(address(raw_particle_set.first)), Particle_from_Cpp_Particle(address(raw_particle_set.second)) )
+
+ def remove_particle(self, ParticleID pid):
+ self.thisptr.remove_particle(deref(pid.thisptr))
+
+ def list_particles_within_radius(self, Real3 pos, Real radius, ParticleID ignore1 = None, ParticleID ignore2 = None):
+ cdef vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real] ] raw_list_particles_within_radius
+ if ignore1 == None and ignore2 == None:
+ raw_list_particles_within_radius = self.thisptr.list_particles_within_radius(
+ deref(pos.thisptr), radius)
+ elif ignore2 == None:
+ raw_list_particles_within_radius = self.thisptr.list_particles_within_radius(
+ deref(pos.thisptr), radius, deref(ignore1.thisptr) )
+ else:
+ raw_list_particles_within_radius = self.thisptr.list_particles_within_radius(
+ deref(pos.thisptr), radius, deref(ignore1.thisptr), deref(ignore2.thisptr))
+
+ retval = []
+ cdef vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real] ].iterator it = raw_list_particles_within_radius.begin()
+ while it != raw_list_particles_within_radius.end():
+ retval.append(
+ ((ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first.first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).first.second)))),
+ deref(it).second)
+ )
+ return retval
+
diff --git a/python/lib/ecell4/RandomNumberGenerator.pxi b/python/lib/ecell4/RandomNumberGenerator.pxi
new file mode 100644
index 0000000..7bc2a75
--- /dev/null
+++ b/python/lib/ecell4/RandomNumberGenerator.pxi
@@ -0,0 +1,166 @@
+cdef class GSLRandomNumberGenerator:
+ """A random number generator using the GNU Scientific Library (GSL).
+
+ GSLRandomNumberGenerator(Integer myseed=None)
+
+ """
+
+ def __init__(self, val=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ val : Integer or string, optional
+ A seed for the random number generation (Integer),
+ or a HDF5 filename (string).
+
+ """
+ pass
+
+ def __cinit__(self, val=None):
+ if val is None:
+ self.thisptr = new shared_ptr[Cpp_RandomNumberGenerator](
+ <Cpp_RandomNumberGenerator*> (new Cpp_GSLRandomNumberGenerator()))
+ elif isinstance(val, str):
+ self.thisptr = new shared_ptr[Cpp_RandomNumberGenerator](
+ <Cpp_RandomNumberGenerator*> (
+ new Cpp_GSLRandomNumberGenerator(tostring(val))))
+ else:
+ self.thisptr = new shared_ptr[Cpp_RandomNumberGenerator](
+ <Cpp_RandomNumberGenerator*> (
+ new Cpp_GSLRandomNumberGenerator(<Integer>val)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def uniform(self, Real min, Real max):
+ """uniform(min, max) -> Real
+
+ Return a uniform random number within the given range.
+
+ Parameters
+ ----------
+ min : Real
+ The minimum value in the range.
+ max : Real
+ The maximum value in the range.
+
+ Returns
+ -------
+ Real:
+ A random number uniformly distributed in the range [min, max).
+
+ """
+ return self.thisptr.get().uniform(min, max)
+
+ def uniform_int(self, Integer min, Integer max):
+ """uniform_int(min, max) -> Integer
+
+ Return a uniform random number within the given range.
+
+ Parameters
+ ----------
+ min : Real
+ The minimum value in the range.
+ max : Real
+ The maximum value in the range.
+
+ Returns
+ -------
+ Integer:
+ A random integer uniformly distributed in the range [min, max].
+
+ """
+ return self.thisptr.get().uniform_int(min, max)
+
+ def gaussian(self, Real sigma, mean = None):
+ """gaussian(sigma, mean = None) -> Real
+
+ Return a Gaussian variate with the given mean and standard deviation.
+
+ Parameters
+ ----------
+ sigma : Real
+ The standard deviation.
+ mean : Real
+ The mean value.
+
+ Returns
+ -------
+ Real:
+ A random number from a Gaussian distribution.
+
+ """
+ if mean is None:
+ return self.thisptr.get().gaussian(sigma)
+ else:
+ return self.thisptr.get().gaussian(sigma, <Real>mean)
+
+ def binomial(self, Real p, Integer n):
+ """binomial(p, n) -> Integer
+
+ Return a random integer from the binomial distribution,
+ the number of successes in n independent trials with probability p.
+
+ Parameters
+ ----------
+ p : Real
+ A probability.
+ n : Integer
+ The number of trials.
+
+ Returns
+ -------
+ Integer:
+ A random integer from a binomial distribution.
+
+ """
+ return self.thisptr.get().binomial(p, n)
+
+ def seed(self, val = None):
+ """seed(val=None)
+
+ Reset the random number seed.
+
+ Parameters
+ ----------
+ val : Integer, optional
+ A new seed. If no seed is given, reset the seed by the current time.
+
+ """
+ if val is None:
+ self.thisptr.get().seed()
+ else:
+ self.thisptr.get().seed(<Integer> val)
+
+ def save(self, filename):
+ """save(filename)
+
+ Save the random number generator state to a file.
+
+ Parameters
+ ----------
+ filename : str
+ A filename to save to
+
+ """
+ self.thisptr.get().save(tostring(filename))
+
+ def load(self, filename):
+ """load(filename)
+
+ Load the random number generator state from a file.
+
+ Parameters
+ ----------
+ filename : str
+ A filename to load from
+
+ """
+ self.thisptr.get().load(tostring(filename))
+
+cdef GSLRandomNumberGenerator GSLRandomNumberGenerator_from_Cpp_RandomNumberGenerator(
+ shared_ptr[Cpp_RandomNumberGenerator] rng):
+ r = GSLRandomNumberGenerator()
+ r.thisptr.swap(rng)
+ return r
diff --git a/python/lib/ecell4/Ratelaw.pxi b/python/lib/ecell4/Ratelaw.pxi
new file mode 100644
index 0000000..a8995e5
--- /dev/null
+++ b/python/lib/ecell4/Ratelaw.pxi
@@ -0,0 +1,70 @@
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+
+from libcpp.vector cimport vector
+
+cdef class Ratelaw:
+
+ def __cinit__(self):
+ self.thisptr = new shared_ptr[Cpp_Ratelaw](
+ <Cpp_Ratelaw*>(new Cpp_RatelawMassAction(0.0))) #XXX: DUMMY
+
+ def __dealloc__(self):
+ del self.thisptr
+
+cdef class RatelawMassAction:
+
+ def __cinit__(self, Real k):
+ self.thisptr = new shared_ptr[Cpp_RatelawMassAction](
+ <Cpp_RatelawMassAction*>(new Cpp_RatelawMassAction(k)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def set_k(self, Real k):
+ self.thisptr.get().set_k(k)
+
+ def get_k(self):
+ return self.thisptr.get().get_k()
+
+ def as_base(self):
+ retval = Ratelaw()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Ratelaw](
+ <shared_ptr[Cpp_Ratelaw]>deref(self.thisptr))
+ return retval
+
+cdef double indirect_function(
+ void *func, vector[Real] reactants, vector[Real] products, Real volume):
+ py_reactants = []
+ cdef vector[Real].iterator it1 = reactants.begin()
+ while it1 != reactants.end():
+ py_reactants.append(deref(it1))
+ inc(it1)
+ py_products = []
+ cdef vector[Real].iterator it2 = products.begin()
+ while it2 != products.end():
+ py_products.append(deref(it2))
+ inc(it2)
+ return (<object>func)(py_reactants, py_products, volume)
+
+cdef class RatelawCallback:
+
+ def __cinit__(self, pyfunc):
+ self.thisptr = new shared_ptr[Cpp_RatelawCythonCallback](
+ <Cpp_RatelawCythonCallback*>(new Cpp_RatelawCythonCallback(
+ <Indirect_Functype>indirect_function, <void*>pyfunc)))
+ self.pyfunc = pyfunc
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def set_callback(self, pyfunc):
+ self.thisptr.get().set_callback_pyfunc(<Python_Functype>pyfunc)
+
+ def as_base(self):
+ retval = Ratelaw()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Ratelaw](
+ <shared_ptr[Cpp_Ratelaw]>deref(self.thisptr))
+ return retval
diff --git a/python/lib/ecell4/ReactionRule.pxi b/python/lib/ecell4/ReactionRule.pxi
new file mode 100644
index 0000000..c203cd8
--- /dev/null
+++ b/python/lib/ecell4/ReactionRule.pxi
@@ -0,0 +1,450 @@
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+
+cimport create_reaction_rule as crr
+
+
+cdef class ReactionRule:
+ """A class representing a reaction rule between ``Species``.
+
+ ReactionRule(reactants=None, products=None, k=None)
+
+ """
+
+ STRICT = Cpp_STRICT
+ IMPLICIT = Cpp_IMPLICIT
+ DESTROY = Cpp_DESTROY
+
+ def __init__(self, reactants=None, products=None, k=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ reactants : list, optional
+ A list of reactant ``Species``.
+ products : list, optional
+ A list of product ``Species``.
+ k : float, optional
+ A kinetic rate constant.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, reactants=None, products=None, k=None):
+ cdef vector[Cpp_Species] cpp_reactants
+ cdef vector[Cpp_Species] cpp_products
+
+ if products is None:
+ self.thisptr = new Cpp_ReactionRule()
+ else:
+ for sp in reactants:
+ cpp_reactants.push_back(deref((<Species>sp).thisptr))
+ for sp in products:
+ cpp_products.push_back(deref((<Species>sp).thisptr))
+
+ if k is None:
+ self.thisptr = new Cpp_ReactionRule(cpp_reactants, cpp_products)
+ else:
+ self.thisptr = new Cpp_ReactionRule(cpp_reactants, cpp_products, k)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def k(self):
+ """Return the kinetic rate constant as a float value."""
+ return self.thisptr.k()
+
+ def set_k(self, Real k):
+ """set_k(k)
+
+ Set a kinetic rate constant.
+
+ Parameters
+ ----------
+ k : float
+ A kinetic rate constant.
+
+ """
+ self.thisptr.set_k(k)
+
+ def reactants(self):
+ """List all reactants.
+
+ Returns
+ -------
+ list:
+ A list of reactant ``Species``.
+
+ """
+ cdef vector[Cpp_Species] reactants = self.thisptr.reactants()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = reactants.begin()
+ while it != reactants.end():
+ retval.append(
+ Species_from_Cpp_Species(<Cpp_Species*>address(deref(it))))
+ inc(it)
+ return retval
+
+ def products(self):
+ """List all products.
+
+ Returns
+ -------
+ list:
+ A list of product ``Species``.
+
+ """
+ cdef vector[Cpp_Species] products = self.thisptr.products()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = products.begin()
+ while it != products.end():
+ retval.append(
+ Species_from_Cpp_Species(<Cpp_Species*>address(deref(it))))
+ inc(it)
+ return retval
+
+ def add_reactant(self, Species sp):
+ """add_reactant(sp)
+
+ Append a reactant to the end.
+
+ Parameters
+ ----------
+ sp : Species
+ A new reactant.
+
+ """
+ self.thisptr.add_reactant(deref(sp.thisptr))
+
+ def add_product(self, Species sp):
+ """add_product(sp)
+
+ Append a product to the end.
+
+ Parameters
+ ----------
+ sp : Species
+ A new product.
+
+ """
+ self.thisptr.add_product(deref(sp.thisptr))
+
+ def as_string(self):
+ """as_string() -> str
+
+ Return an unicode string describing this object.
+
+ Returns
+ -------
+ str:
+ An unicode string describing this object.
+
+ Examples
+ --------
+ The string consists of a list of reactants, a list of products,
+ and a kinetic rate constant.
+
+ >>> rr = ReactionRule([Species("A"), Species("B")], [Species("C")], 1.0)
+ >>> rr.as_string()
+ u'A+B>C|1'
+ """
+ return self.thisptr.as_string().decode('UTF-8')
+
+ def policy(self):
+ """policy() -> int
+
+ Return a policy for the rule-based modeling.
+
+ """
+ return self.thisptr.policy()
+
+ def set_policy(self, policy):
+ """set_policy(policy)
+
+ Set a policy for the rule-based modeling.
+
+ Examples
+ --------
+
+ >>> rr = ReactionRule()
+ >>> rr.set_policy(ReactionRule.STRICT | ReactionRule.DESTROY)
+
+ """
+ self.thisptr.set_policy(policy)
+
+ def count(self, reactants):
+ """count(reactants) -> Integer
+
+ Count the number of matches for reactants.
+
+ Parameters
+ ----------
+ reactants : list
+ A list of ``Species``. The order of ``reactants``
+ is respected.
+
+ Returns
+ -------
+ Integer:
+ The number of matches.
+
+ """
+ cdef vector[Cpp_Species] cpp_reactants
+ for sp in reactants:
+ cpp_reactants.push_back(deref((<Species> sp).thisptr))
+ return self.thisptr.count(cpp_reactants)
+
+ def generate(self, reactants):
+ """generate(reactants) -> [ReactionRule]
+
+ Generate ``ReactionRule``s from given reactants.
+
+ Parameters
+ ----------
+ reactants : list
+ A list of ``Species``. The order of ``reactants`` is respected.
+
+ Returns
+ -------
+ list:
+ A list of ``ReactionRule``s. The reactants of each
+ ``ReactionRule`` are equal to the given ``reactants``.
+ If the ``ReactionRule`` does not match the ``reactants``,
+ return an empty list.
+
+ Examples
+ --------
+
+ >>> rr = ReactionRule([Species("_(b=x)")], [Species("_(b=y)")], 1.0)
+ >>> reactants = [Species("A(a^1,b=x).B(a^1,b=x)")]
+ >>> [r.as_string() for r in rr.generate(reactants)]
+ [u'A(a^1,b=x).B(a^1,b=x)>A(a^1,b=y).B(a^1,b=x)|1',
+ u'A(a^1,b=x).B(a^1,b=x)>A(a^1,b=x).B(a^1,b=y)|1']
+
+ """
+ cdef vector[Cpp_Species] cpp_reactants
+ for sp in reactants:
+ cpp_reactants.push_back(deref((<Species> sp).thisptr))
+ cdef vector[Cpp_ReactionRule] cpp_rules = self.thisptr.generate(cpp_reactants)
+ cdef vector[Cpp_ReactionRule].iterator it1 = cpp_rules.begin()
+ retval = []
+ while it1 != cpp_rules.end():
+ retval.append(ReactionRule_from_Cpp_ReactionRule(address(deref(it1))))
+ inc(it1)
+ return retval
+
+ def __reduce__(self):
+ return (ReactionRule, (self.reactants(), self.products(), self.k()))
+
+cdef ReactionRule ReactionRule_from_Cpp_ReactionRule(Cpp_ReactionRule *rr):
+ cdef Cpp_ReactionRule *new_obj = new Cpp_ReactionRule(deref(rr))
+ r = ReactionRule()
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+def create_degradation_reaction_rule(Species reactant1, Real k):
+ """create_degradation_reaction_rule(reactant1, k) -> ReactionRule
+
+ Create a degradation ``ReactionRule``.
+
+ Parameters
+ ----------
+ reactant1 : Species
+ A reactant to be degradated.
+ k : float
+ A kinetic parameter.
+
+ Notes
+ -----
+ This is equivalent to ``ReactionRule([reactant1], [], k)``.
+
+ """
+ cdef Cpp_ReactionRule rr = crr.create_degradation_reaction_rule(
+ deref(reactant1.thisptr), k)
+ return ReactionRule_from_Cpp_ReactionRule(address(rr))
+
+def create_synthesis_reaction_rule(Species product1, Real k):
+ """create_synthesis_reaction_rule(product1, k) -> ReactionRule
+
+ Create a synthesis ``ReactionRule``.
+
+ Parameters
+ ----------
+ product1 : Species
+ A product to be synthesized.
+ k : float
+ A kinetic parameter.
+
+ Notes
+ -----
+ This is equivalent to ``ReactionRule([], [product1], k)``.
+
+ """
+ cdef Cpp_ReactionRule rr = crr.create_synthesis_reaction_rule(
+ deref(product1.thisptr), k)
+ return ReactionRule_from_Cpp_ReactionRule(address(rr))
+
+def create_unimolecular_reaction_rule(Species reactant1, Species product1, Real k):
+ """create_unimolecular_reaction_rule(reactant1, product1, k) -> ReactionRule
+
+ Create an unimolecular ``ReactionRule``.
+
+ Parameters
+ ----------
+ reactant1 : Species
+ A reactant to be modified.
+ product1 : Species
+ A product.
+ k : float
+ A kinetic parameter.
+
+ Notes
+ -----
+ This is equivalent to ``ReactionRule([reactant1], [product1], k)``.
+
+ """
+ cdef Cpp_ReactionRule rr = crr.create_unimolecular_reaction_rule(
+ deref(reactant1.thisptr), deref(product1.thisptr), k)
+ return ReactionRule_from_Cpp_ReactionRule(address(rr))
+
+def create_binding_reaction_rule(
+ Species reactant1, Species reactant2, Species product1, Real k):
+ """create_binding_reaction_rule(reactant1, reactant2, product1, k) -> ReactionRule
+
+ Create a binding ``ReactionRule``.
+
+ Parameters
+ ----------
+ reactant1 : Species
+ One of two reactants.
+ reactant2 : Species
+ One of two reactants.
+ product1 : Species
+ A product.
+ k : float
+ A kinetic parameter.
+
+ Notes
+ -----
+ This is equivalent to ``ReactionRule([reactant1, reactant2], [product1], k)``.
+
+ """
+ cdef Cpp_ReactionRule rr = crr.create_binding_reaction_rule(
+ deref(reactant1.thisptr), deref(reactant2.thisptr),
+ deref(product1.thisptr), k)
+ return ReactionRule_from_Cpp_ReactionRule(address(rr))
+
+def create_unbinding_reaction_rule(
+ Species reactant1, Species product1, Species product2, Real k):
+ """create_unbinding_reaction_rule(reactant1, product1, product2, k) -> ReactionRule
+
+ Create an unbinding ``ReactionRule``.
+
+ Parameters
+ ----------
+ reactant1 : Species
+ A reactant.
+ product1 : Species
+ One of two products.
+ product2 : Species
+ One of two products.
+ k : float
+ A kinetic parameter.
+
+ Notes
+ -----
+ This is equivalent to ``ReactionRule([reactant1], [product1, product2], k)``.
+
+ """
+ cdef Cpp_ReactionRule rr = crr.create_unbinding_reaction_rule(
+ deref(reactant1.thisptr),
+ deref(product1.thisptr), deref(product2.thisptr), k)
+ return ReactionRule_from_Cpp_ReactionRule(address(rr))
+
+# def rrmatch(ReactionRule pttrn, reactants):
+# """rrmatch(pttrn, reactants) -> bool
+#
+# Return if a pattern matches the reactants or not.
+#
+# Parameters
+# ----------
+# pttrn : ReactionRule
+# A pattern.
+# reactants : list
+# A list of reactants, ``Species``. The order of reactants is respected.
+#
+# Returns
+# -------
+# bool:
+# True if ``pttrn`` matches ``reactants`` at least one time,
+# False otherwise.
+#
+# """
+# cdef vector[Cpp_Species] cpp_reactants
+# for sp in reactants:
+# cpp_reactants.push_back(deref((<Species> sp).thisptr))
+# return context.rrmatch(deref(pttrn.thisptr), cpp_reactants)
+#
+# def count_rrmatches(ReactionRule pttrn, reactants):
+# """count_rrmatches(pttrn, reactants) -> Integer
+#
+# Count the number of matches for a pattern given as a ``ReactionRule``.
+#
+# Parameters
+# ----------
+# pttrn : ReactionRule
+# A pattern.
+# reactants : list
+# A list of reactants, ``Species``. The order of reactants is respected.
+#
+# Returns
+# -------
+# Integer:
+# The number of matches.
+#
+# """
+# cdef vector[Cpp_Species] cpp_reactants
+# for sp in reactants:
+# cpp_reactants.push_back(deref((<Species> sp).thisptr))
+# return context.count_rrmatches(deref(pttrn.thisptr), cpp_reactants)
+#
+# def rrgenerate(ReactionRule pttrn, reactants):
+# """rrgenerate(pttrn, reactants) -> [Species]
+#
+# Generate a list of products from the given list of reactants.
+#
+# Parameters
+# ----------
+# pttrn : ReactionRule
+# A pattern.
+# reactants : list
+# A list of ``Species``. The order of ``reactants`` is respected.
+#
+# Returns
+# -------
+# list:
+# A list of products. The size of the list is equal to the number of matches.
+# Each element of the list is a list of ``Species``.
+#
+# Notes
+# -----
+# Rather use ``ReactionRule.generate``.
+#
+# """
+# cdef vector[Cpp_Species] cpp_reactants
+# for sp in reactants:
+# cpp_reactants.push_back(deref((<Species> sp).thisptr))
+# cdef vector[vector[Cpp_Species]] cpp_products_list = \
+# context.rrgenerate(deref(pttrn.thisptr), cpp_reactants)
+# cdef vector[vector[Cpp_Species]].iterator it1 = cpp_products_list.begin()
+# cdef vector[Cpp_Species].iterator it2
+# retval = []
+# while it1 != cpp_products_list.end():
+# retval.append([])
+# it2 = deref(it1).begin()
+# while it2 != deref(it1).end():
+# retval[-1].append(Species_from_Cpp_Species(address(deref(it2))))
+# inc(it2)
+# inc(it1)
+# return retval
diff --git a/python/lib/ecell4/Real3.pxi b/python/lib/ecell4/Real3.pxi
new file mode 100644
index 0000000..114982c
--- /dev/null
+++ b/python/lib/ecell4/Real3.pxi
@@ -0,0 +1,247 @@
+from cython.operator cimport dereference as deref
+from cython cimport address
+cimport real3operators
+
+
+cdef class Real3:
+ """A class representing a three-dimensional vector or position.
+
+ Real3(Real p1, Real p2, Real p3)
+
+ """
+
+ def __init__(self, Real p1, Real p2, Real p3):
+ """Constructor.
+
+ Parameters
+ ----------
+ p1 : Real
+ The first value in the vector.
+ p2 : Real
+ The second value in the vector.
+ p3 : Real
+ The third value in the vector.
+
+ """
+ pass
+
+ def __cinit__(self, Real p1, Real p2, Real p3):
+ self.thisptr = new Cpp_Real3(p1, p2, p3)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def __setitem__(self, Integer i, Real val):
+ if i > 2:
+ raise IndexError("index out of bounds")
+ deref(self.thisptr)[i] = val
+
+ def __getitem__(self, Integer i):
+ if i > 2:
+ raise IndexError("index out of bounds")
+ return deref(self.thisptr)[i]
+
+ def __add__(Real3 self, Real3 other):
+ return real3_add(self, other)
+
+ def __sub__(Real3 self, Real3 other):
+ return real3_subtract(self, other)
+
+ def __div__(Real3 self, Real other):
+ return real3_divide(self, other)
+
+ def __truediv__(Real3 self, Real other):
+ return real3_divide(self, other)
+
+ def __mul__(self, other):
+ if isinstance(self, Real3):
+ return real3_multiply(<Real3>self, <Real>other)
+ elif isinstance(other, Real3):
+ return real3_multiply(<Real3>other, <Real>self)
+ else:
+ raise ValueError(
+ 'invalid value was given: '
+ + repr(self) + ' : ' + repr(other))
+
+ def __abs__(self):
+ return real3_abs(self)
+
+ def __reduce__(self):
+ return (Real3, tuple(self))
+
+cdef Real3 Real3_from_Cpp_Real3(Cpp_Real3 *p):
+ cdef Cpp_Real3 *new_obj = new Cpp_Real3(<Cpp_Real3> deref(p))
+ r = Real3(0.0, 0.0, 0.0)
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+def real3_add(Real3 p1, Real3 p2):
+ """real3_add(p1, p2) -> Real3
+
+ Add two ``Real3``s, and returns the sum.
+
+ Parameters
+ ----------
+ p1 : Real3
+ The first vector.
+ p2 : Real3
+ The second vector.
+
+ Returns
+ -------
+ Real3:
+ The sum of two vectors, ``p1 + p2``.
+
+ """
+ cdef Cpp_Real3 r = real3operators.add(deref(p1.thisptr), deref(p2.thisptr))
+ return Real3_from_Cpp_Real3(address(r))
+
+def real3_subtract(Real3 p1, Real3 p2):
+ """real3_subtract(p1, p2) -> Real3
+
+ Subtract p2 from p1.
+
+ Parameters
+ ----------
+ p1 : Real3
+ The left-hand-side vector.
+ p2 : Real3
+ The right-hand-side vector.
+
+ Returns
+ -------
+ Real3:
+ Its difference, ``p1 - p2``.
+
+ """
+ cdef Cpp_Real3 r = real3operators.subtract(deref(p1.thisptr), deref(p2.thisptr))
+ return Real3_from_Cpp_Real3(address(r))
+
+def real3_divide(Real3 p1, Real p2):
+ """real3_divide(p1, p2) -> Real3
+
+ Divide p1 by p2.
+
+ Parameters
+ ----------
+ p1 : Real3
+ The numerator.
+ p2 : Real
+ The denominator.
+
+ Returns
+ -------
+ Real3:
+ The divided vector, ``p1 / p2``.
+
+ """
+ cdef Cpp_Real3 r = real3operators.divide(deref(p1.thisptr), p2)
+ return Real3_from_Cpp_Real3(address(r))
+
+def real3_multiply(Real3 p1, Real p2):
+ """real3_multiply(p1, p2) -> Real3
+
+ Multiply p1 by p2.
+
+ Parameters
+ ----------
+ p1 : Real3
+ A vector.
+ p2 : Real
+ A factor.
+
+ Returns
+ -------
+ Real3:
+ The multipled vector, ``p1 * p2``.
+
+ """
+ cdef Cpp_Real3 r = real3operators.multiply(deref(p1.thisptr), p2)
+ return Real3_from_Cpp_Real3(address(r))
+
+# def real3_modulo(Real3 p1, Real3 p2):
+# cdef Cpp_Real3 r = real3operators.modulo(
+# deref(p1.thisptr), <Real3>deref(p2.thisptr))
+# return Real3_from_Cpp_Real3(address(r))
+
+def real3_abs(Real3 p1):
+ """real3_abs(p1) -> Real3
+
+ Return an absolute vector of the given vector.
+
+ Parameters
+ ----------
+ p1 : Real3
+ A vector.
+
+ Returns
+ -------
+ Real3:
+ The absolute vector, which consists of absolute value of the given vector.
+
+ Notes
+ -----
+ This is NOT for taking the norm of a vector.
+
+ See Also
+ --------
+ length
+
+ """
+ cdef Cpp_Real3 r = real3operators.abs(deref(p1.thisptr))
+ return Real3_from_Cpp_Real3(address(r))
+
+def real3_dot_product(Real3 p1, Real3 p2):
+ """real3_dot_product(p1, p2) -> Real
+
+ Return a dot product between two vectors
+
+ """
+ return real3operators.dot_product(deref(p1.thisptr), deref(p2.thisptr))
+
+def cross_product(Real3 p1, Real3 p2):
+ """cross_product(p1, p2) -> Real3
+
+ Return a cross product between two vectors
+
+ """
+ cdef Cpp_Real3 r = real3operators.cross_product(deref(p1.thisptr), deref(p2.thisptr))
+ return Real3_from_Cpp_Real3(address(r))
+
+def real3_length_sq(Real3 p1):
+ """real3_length_sq(p1) -> Real
+
+ Return a square of a Euclidean norm of the given vector.
+
+ """
+ return real3operators.length_sq(deref(p1.thisptr))
+
+def real3_length(Real3 p1):
+ """real3_length(p1) -> Real
+
+ Return a Euclidean norm of the given vector.
+ This is almost equivalent to call ``sqrt(length_sq(p1))``
+
+ """
+ return real3operators.length(deref(p1.thisptr))
+
+def ones():
+ """Return Real3(1.0, 1.0, 1.0)."""
+ cdef Cpp_Real3 retval = real3operators.ones()
+ return Real3_from_Cpp_Real3(address(retval))
+
+def unitx():
+ """Return Real3(1.0, 0.0, 0.0)."""
+ cdef Cpp_Real3 retval = real3operators.unitx()
+ return Real3_from_Cpp_Real3(address(retval))
+
+def unity():
+ """Return Real3(0.0, 1.0, 0.0)."""
+ cdef Cpp_Real3 retval = real3operators.unity()
+ return Real3_from_Cpp_Real3(address(retval))
+
+def unitz():
+ """Return Real3(0.0, 0.0, 1.0)."""
+ cdef Cpp_Real3 retval = real3operators.unitz()
+ return Real3_from_Cpp_Real3(address(retval))
diff --git a/python/lib/ecell4/Space.pxi b/python/lib/ecell4/Space.pxi
new file mode 100644
index 0000000..f4c11ce
--- /dev/null
+++ b/python/lib/ecell4/Space.pxi
@@ -0,0 +1,18 @@
+cdef class Space:
+ """An abstract base class of all worlds. This is for developers.
+
+ Space()
+
+ """
+
+ def __init__(self):
+ """Constructor"""
+ pass
+
+ def __cinit__(self):
+ self.thisptr = new shared_ptr[Cpp_Space](
+ <Cpp_Space*>(new Cpp_CompartmentSpaceVectorImpl(
+ Cpp_Real3(1, 1, 1)))) #XXX: DUMMY
+
+ def __dealloc__(self):
+ del self.thisptr
diff --git a/python/lib/ecell4/Species.pxi b/python/lib/ecell4/Species.pxi
new file mode 100644
index 0000000..50f807d
--- /dev/null
+++ b/python/lib/ecell4/Species.pxi
@@ -0,0 +1,309 @@
+from cython.operator cimport dereference as deref, preincrement as inc
+from libcpp.string cimport string
+from cython cimport address
+cimport util
+
+cimport context
+
+
+cdef class Species:
+ """A class representing a type of molecules with attributes.
+
+ Species(serial=None, radius=None, D=None, location=None)
+
+ """
+
+ def __init__(self, serial=None, radius=None, D=None, location=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ serial : str, optional
+ The serial name.
+ radius : str, optional
+ The radius of a molecule.
+ This must be given as a string.
+ D : str, optional
+ The diffusion rate of a molecule.
+ This must be given as a string.
+ location : str, optional
+ The location of a molecule.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, serial=None, radius=None, D=None, location=None):
+ if serial is None:
+ self.thisptr = new Cpp_Species()
+ elif radius is not None and D is not None:
+ if location is None:
+ self.thisptr = new Cpp_Species(
+ tostring(serial),
+ tostring(radius),
+ tostring(D))
+ else:
+ self.thisptr = new Cpp_Species(
+ tostring(serial),
+ tostring(radius),
+ tostring(D),
+ tostring(location))
+ else:
+ self.thisptr = new Cpp_Species(tostring(serial)) #XXX:
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def __richcmp__(Species self, Species rhs, int op):
+ cdef int compare
+ if deref(self.thisptr) > deref(rhs.thisptr):
+ compare = 1
+ elif deref(self.thisptr) < deref(rhs.thisptr):
+ compare = -1
+ else: # self == rhs
+ compare = 0
+ return util.richcmp_helper(compare, op)
+
+ def __hash__(self):
+ return hash(self.thisptr.serial().decode('UTF-8'))
+
+ def serial(self):
+ """Return the serial name as an unicode string."""
+ return self.thisptr.serial().decode('UTF-8')
+
+ def get_attribute(self, name):
+ """get_attribute(name) -> str
+
+ Return an attribute as an unicode string.
+ If no corresponding attribute is found, raise an error.
+
+ Parameters
+ ----------
+ name : str
+ The name of an attribute.
+
+ Returns
+ -------
+ str:
+ The value of the attribute.
+
+ """
+ return self.thisptr.get_attribute(
+ tostring(name)).decode('UTF-8')
+
+ def set_attribute(self, name, value):
+ """set_attribute(name, value)
+
+ Set an attribute.
+ If existing already, the attribute will be overwritten.
+
+ Parameters
+ ----------
+ name : str
+ The name of an attribute.
+ value : str
+ The value of an attribute.
+
+ """
+ self.thisptr.set_attribute(tostring(name), tostring(value))
+
+ def remove_attribute(self, name):
+ """remove_attribute(name)
+
+ Remove an attribute.
+ If no corresponding attribute is found, raise an error.
+
+ Parameters
+ ----------
+ name : str
+ The name of an attribute to be removed.
+
+ """
+ self.thisptr.remove_attribute(tostring(name))
+
+ def has_attribute(self, name):
+ """has_attribute(name) -> bool
+
+ Return if the attribute exists or not.
+
+ Parameters
+ ----------
+ name : str
+ The name of an attribute.
+
+ Returns
+ -------
+ bool:
+ True if the attribute exists, False otherwise.
+
+ """
+ return self.thisptr.has_attribute(tostring(name))
+
+ def list_attributes(self):
+ """list_attributes() -> [(str, str)]
+
+ List all attributes.
+
+ Returns
+ -------
+ list:
+ A list of pairs of name and value.
+ ``name`` and ``value`` are given as unicode strings.
+
+ """
+ retval = self.thisptr.list_attributes()
+ return [(key.decode('UTF-8'), value.decode('UTF-8'))
+ for key, value in retval]
+
+ def add_unit(self, UnitSpecies usp):
+ """add_unit(usp)
+
+ Append an ``UnitSpecies`` to the end.
+
+ Parameters
+ ----------
+ usp : UnitSpecies
+ An ``UnitSpecies`` to be added.
+
+ """
+ self.thisptr.add_unit(deref(usp.thisptr))
+
+ def count(self, Species sp):
+ """count(sp) -> Integer
+
+ Count the number of matches for a target given as a ``Species``.
+
+ Parameters
+ ----------
+ sp : Species
+ A target to be count.
+
+ Returns
+ -------
+ Integer:
+ The number of matches.
+
+ """
+ return self.thisptr.count(deref(sp.thisptr))
+
+ def units(self):
+ """units() -> [UnitSpecies]
+
+ Return a list of all ``UnitSpecies`` contained.
+
+ """
+ cdef vector[Cpp_UnitSpecies] usps = self.thisptr.units()
+ retval = []
+ cdef vector[Cpp_UnitSpecies].iterator it = usps.begin()
+ while it != usps.end():
+ retval.append(UnitSpecies_from_Cpp_UnitSpecies(
+ <Cpp_UnitSpecies*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def D(self, value):
+ """D(string) -> Species
+
+ set attribute 'D', and return self.
+
+ """
+ cdef Cpp_Species *sp = self.thisptr.D_ptr(tostring(value))
+ assert sp == self.thisptr
+ return self
+
+ def radius(self, value):
+ """radius(string) -> Species
+
+ set attribute 'radius', and return self.
+
+ """
+ cdef Cpp_Species *sp = self.thisptr.radius_ptr(tostring(value))
+ assert sp == self.thisptr
+ return self
+
+ def location(self, value):
+ """location(string) -> Species
+
+ set attribute 'location', and return self.
+
+ """
+ cdef Cpp_Species *sp = self.thisptr.location_ptr(tostring(value))
+ assert sp == self.thisptr
+ return self
+
+ def __reduce__(self):
+ return (__rebuild_species, (self.serial(), self.list_attributes()))
+
+def __rebuild_species(serial, attrs):
+ sp = Species(serial)
+ for key, val in attrs:
+ sp.set_attribute(key, val)
+ return sp
+
+cdef Species Species_from_Cpp_Species(Cpp_Species *sp):
+ cdef Cpp_Species *new_obj = new Cpp_Species(deref(sp))
+ r = Species()
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+def spmatch(Species pttrn, Species sp):
+ """spmatch(pttrn, sp) -> bool
+
+ Return if a pattern matches the target ``Species`` or not.
+
+ Parameters
+ ----------
+ pttrn : Species
+ A pattern.
+ sp : Species
+ A target.
+
+ Returns
+ -------
+ bool:
+ True if ``pttrn`` matches ``sp`` at least one time, False otherwise.
+
+ """
+ return context.spmatch(deref(pttrn.thisptr), deref(sp.thisptr))
+
+def count_spmatches(Species pttrn, Species sp):
+ """count_spmatches(pttrn, sp) -> Integer
+
+ Count the number of matches for a pattern given as a ``Species``.
+
+ Parameters
+ ----------
+ pttrn : Species
+ A pattern.
+ sp : Species
+ A target.
+
+ Returns
+ -------
+ Integer:
+ The number of matches.
+
+ Notes
+ -----
+ Rather use ``Species.count``.
+
+ """
+ return context.count_spmatches(deref(pttrn.thisptr), deref(sp.thisptr))
+
+def format_species(Species sp):
+ """format_species(sp) -> Species
+
+ Return a species uniquely reformatted.
+
+ """
+ cdef Cpp_Species newsp = context.format_species(deref(sp.thisptr))
+ return Species_from_Cpp_Species(address(newsp))
+
+def unique_serial(Species sp):
+ """unique_serial(sp) -> str
+
+ Return a serial of a species uniquely reformatted.
+ This is equivalent to call ``format_species(sp).serial()``
+
+ """
+ return context.unique_serial(deref(sp.thisptr)).decode('UTF-8')
diff --git a/python/lib/ecell4/UnitSpecies.pxi b/python/lib/ecell4/UnitSpecies.pxi
new file mode 100644
index 0000000..80a1fb5
--- /dev/null
+++ b/python/lib/ecell4/UnitSpecies.pxi
@@ -0,0 +1,101 @@
+from cython.operator cimport dereference as deref
+from libcpp.string cimport string
+cimport util
+
+
+cdef class UnitSpecies:
+ """A class representing an unit of species.
+
+ UnitSpecies(name=None)
+
+ See Also
+ --------
+ Species
+
+ """
+
+ def __init__(self, name=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ name : str, optional
+ A name.
+
+ """
+ pass
+
+ def __cinit__(self, name=None):
+ if name is None:
+ self.thisptr = new Cpp_UnitSpecies()
+ else:
+ self.thisptr = new Cpp_UnitSpecies(tostring(name))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def __richcmp__(UnitSpecies self, UnitSpecies rhs, int op):
+ cdef int compare
+ if deref(self.thisptr) > deref(rhs.thisptr):
+ compare = 1
+ elif deref(self.thisptr) < deref(rhs.thisptr):
+ compare = -1
+ else: # self == rhs
+ compare = 0
+ return util.richcmp_helper(compare, op)
+
+ def __hash__(self):
+ return hash(self.thisptr.serial())
+
+ def serial(self):
+ """Return the serial, which consists of a name and sites."""
+ return self.thisptr.serial().decode('UTF-8')
+
+ def name(self):
+ """Return a name."""
+ return self.thisptr.name().decode('UTF-8')
+
+ def add_site(self, name, state, bond):
+ """add_site(name, state, bond)
+
+ Add a new site.
+
+ Parameters
+ ----------
+ name : str
+ A name of the site
+ state : str
+ A state name of the site
+ bond : str
+ A bond of the site.
+
+ """
+ return self.thisptr.add_site(tostring(name), tostring(state), tostring(bond))
+
+ def deserialize(self, serial):
+ """deserialize(serial)
+
+ Deserialize the given serial, and load it.
+
+ Parameters
+ ----------
+ serial : str
+ A serial
+
+ """
+ self.thisptr.deserialize(tostring(serial))
+
+ def __reduce__(self):
+ return (__rebuild_unit_species, (self.serial(), ))
+
+def __rebuild_unit_species(serial):
+ usp = UnitSpecies()
+ usp.deserialize(serial)
+ return usp
+
+cdef UnitSpecies UnitSpecies_from_Cpp_UnitSpecies(Cpp_UnitSpecies *sp):
+ cdef Cpp_UnitSpecies *new_obj = new Cpp_UnitSpecies(deref(sp))
+ r = UnitSpecies('')
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
diff --git a/python/lib/ecell4/Voxel.pxi b/python/lib/ecell4/Voxel.pxi
new file mode 100644
index 0000000..23f36ff
--- /dev/null
+++ b/python/lib/ecell4/Voxel.pxi
@@ -0,0 +1,81 @@
+from cython.operator cimport dereference as deref
+from cython cimport address, declare
+from libcpp.vector cimport vector
+from libcpp.pair cimport pair
+from libcpp.string cimport string
+
+
+cdef class Voxel:
+ """A class representing a voxel in LatticeSpace.
+
+ Voxel(Species sp, Integer coord, Real radius, Real D, loc=None)
+
+ """
+
+ def __init__(self, Species sp, Integer coord, Real radius, Real D, loc=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ sp : Species
+ The species.
+ coord : Integer
+ The coordinate given as an Integer.
+ radius : Real
+ The radius of a molecule.
+ D : Real
+ The diffusion rate of a molecule.
+ loc : str, optional
+ The location of a molecule.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Species sp, Integer coord, Real radius, Real D, loc=None):
+ if loc is None:
+ self.thisptr = new Cpp_Voxel(
+ deref(sp.thisptr), coord, radius, D)
+ else:
+ self.thisptr = new Cpp_Voxel(
+ deref(sp.thisptr), coord, radius, D, tostring(loc))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def coordinate(self):
+ """Return the coordinate."""
+ return self.thisptr.coordinate()
+
+ def D(self):
+ """Return the diffusion coefficient."""
+ return self.thisptr.D()
+
+ def radius(self):
+ """Return the radius."""
+ return self.thisptr.radius()
+
+ def species(self):
+ """species() -> Species
+
+ Return the species.
+
+ """
+ return Species_from_Cpp_Species(address(self.thisptr.species()))
+
+ def loc(self):
+ """loc() -> str
+
+ Return the location information as a string.
+
+ """
+ return self.thisptr.loc().decode('UTF-8')
+
+ def __reduce__(self):
+ return (Voxel, (self.species(), self.coordinate(), self.radius(), self.D(), self.loc()))
+
+cdef Voxel Voxel_from_Cpp_Voxel(Cpp_Voxel* p):
+ cdef Cpp_Voxel *new_obj = new Cpp_Voxel(<Cpp_Voxel> deref(p))
+ r = Voxel(Species(), 0, 0, 0)
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
diff --git a/python/lib/ecell4/__init__.py.in b/python/lib/ecell4/__init__.py.in
new file mode 100644
index 0000000..39d2c14
--- /dev/null
+++ b/python/lib/ecell4/__init__.py.in
@@ -0,0 +1,5 @@
+from ecell4.core import *
+from ecell4.util import *
+from ecell4 import bd, ode, gillespie, egfrd, spatiocyte, meso
+
+__version__ = '${PROJECT_VERSION}'
diff --git a/python/lib/ecell4/bd.pxd b/python/lib/ecell4/bd.pxd
new file mode 100644
index 0000000..81652b8
--- /dev/null
+++ b/python/lib/ecell4/bd.pxd
@@ -0,0 +1,145 @@
+from libcpp.string cimport string
+from libcpp cimport bool
+from libcpp.vector cimport vector
+
+from ecell4.types cimport *
+from ecell4.shared_ptr cimport shared_ptr
+from ecell4.core cimport *
+
+
+## Cpp_ReactionInfo
+cdef extern from "ecell4/bd/BDPropagator.hpp" namespace "ecell4::bd":
+ cdef cppclass Cpp_ReactionInfo "ecell4::bd::ReactionInfo":
+ Cpp_ReactionInfo(Real, vector[pair[Cpp_ParticleID, Cpp_Particle]], vector[pair[Cpp_ParticleID, Cpp_Particle]])
+ Cpp_ReactionInfo(Cpp_ReactionInfo&)
+ Real t()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] reactants()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] products()
+
+## ReactionInfo
+# a python wrapper for Cpp_ReactionInfo
+cdef class ReactionInfo:
+ cdef Cpp_ReactionInfo* thisptr
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri)
+
+## Cpp_BDWorld
+# ecell4::bd::BDWorld
+cdef extern from "ecell4/bd/BDWorld.hpp" namespace "ecell4::bd":
+ cdef cppclass Cpp_BDWorld "ecell4::bd::BDWorld":
+ Cpp_BDWorld() except +
+ Cpp_BDWorld(string& filename) except +
+ Cpp_BDWorld(Cpp_Real3& edge_lengths) except +
+ Cpp_BDWorld(
+ Cpp_Real3& edge_lengths,
+ Cpp_Integer3& matrix_sizes) except +
+ Cpp_BDWorld(
+ Cpp_Real3& edge_lengths,
+ Cpp_Integer3& matrix_sizes,
+ shared_ptr[Cpp_RandomNumberGenerator] rng) except +
+
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Particle& p)
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Species& sp, Cpp_Real3& pos)
+ void set_t(Real t)
+ Real t()
+ Cpp_Real3& edge_lengths()
+ Cpp_Real3 actual_lengths()
+ Real get_value(Cpp_Species&)
+ Real get_value_exact(Cpp_Species&)
+ vector[Cpp_Species] list_species()
+ Integer num_particles()
+ Integer num_particles(Cpp_Species& sp)
+ Integer num_particles_exact(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles_exact(Cpp_Species& sp)
+ bool has_particle(Cpp_ParticleID& pid)
+ bool update_particle(Cpp_ParticleID& pid, Cpp_Particle& p)
+ pair[Cpp_ParticleID, Cpp_Particle] get_particle(Cpp_ParticleID& pid)
+ void remove_particle(Cpp_ParticleID& pid)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius, Cpp_ParticleID& ignore)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius, Cpp_ParticleID& ignore1, Cpp_ParticleID& ignore2)
+ Cpp_Real3 periodic_transpose(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ Cpp_Real3 apply_boundary(Cpp_Real3& pos)
+ Real distance_sq(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ Real distance(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ Real volume()
+ # bool has_species(Cpp_Species& sp)
+ Integer num_molecules(Cpp_Species& sp)
+ Integer num_molecules_exact(Cpp_Species& sp)
+ void add_molecules(Cpp_Species& sp, Integer num)
+ void add_molecules(Cpp_Species& sp, Integer num, shared_ptr[Cpp_Shape])
+ void remove_molecules(Cpp_Species& sp, Integer num)
+ void save(string filename) except +
+ void load(string filename)
+ void bind_to(shared_ptr[Cpp_Model])
+ shared_ptr[Cpp_RandomNumberGenerator] rng()
+
+## BDWorld
+# a python wrapper for Cpp_BDWorld
+cdef class BDWorld:
+ cdef shared_ptr[Cpp_BDWorld]* thisptr
+
+cdef BDWorld BDWorld_from_Cpp_BDWorld(shared_ptr[Cpp_BDWorld] m)
+
+## Cpp_BDSimulator
+# ecell4::bd::BDSimulator
+cdef extern from "ecell4/bd/BDSimulator.hpp" namespace "ecell4::bd":
+ cdef cppclass Cpp_BDSimulator "ecell4::bd::BDSimulator":
+ # Cpp_BDSimulator(
+ # shared_ptr[Cpp_NetworkModel], shared_ptr[Cpp_BDWorld],
+ # Integer dissociation_retry_moves) except +
+ Cpp_BDSimulator(
+ shared_ptr[Cpp_Model], shared_ptr[Cpp_BDWorld]) except +
+ Cpp_BDSimulator(
+ shared_ptr[Cpp_BDWorld]) except +
+ Cpp_BDSimulator(
+ shared_ptr[Cpp_Model], shared_ptr[Cpp_BDWorld], Real) except +
+ Cpp_BDSimulator(
+ shared_ptr[Cpp_BDWorld], Real) except +
+ Integer num_steps()
+ void step() except +
+ bool step(Real& upto) except +
+ Real t()
+ Real dt()
+ void set_t(Real& t)
+ void set_dt(Real& dt)
+ vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] last_reactions()
+ bool check_reaction()
+ Real next_time()
+ void initialize()
+ shared_ptr[Cpp_Model] model()
+ shared_ptr[Cpp_BDWorld] world()
+ void run(Real) except +
+ void run(Real, shared_ptr[Cpp_Observer]) except +
+ void run(Real, vector[shared_ptr[Cpp_Observer]]) except +
+
+## BDSimulator
+# a python wrapper for Cpp_BDSimulator
+cdef class BDSimulator:
+ cdef Cpp_BDSimulator* thisptr
+
+cdef BDSimulator BDSimulator_from_Cpp_BDSimulator(Cpp_BDSimulator* s)
+
+## Cpp_BDFactory
+# ecell4::bd::BDFactory
+cdef extern from "ecell4/bd/BDFactory.hpp" namespace "ecell4::bd":
+ cdef cppclass Cpp_BDFactory "ecell4::bd::BDFactory":
+ Cpp_BDFactory(Cpp_Integer3&, Real) except +
+ Cpp_BDWorld* create_world()
+ Cpp_BDWorld* create_world(string)
+ Cpp_BDWorld* create_world(Cpp_Real3&)
+ Cpp_BDWorld* create_world(shared_ptr[Cpp_Model])
+ Cpp_BDSimulator* create_simulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_BDWorld])
+ Cpp_BDSimulator* create_simulator(shared_ptr[Cpp_BDWorld])
+ Cpp_BDFactory* rng_ptr(shared_ptr[Cpp_RandomNumberGenerator]&)
+ @staticmethod
+ Cpp_Integer3 default_matrix_sizes()
+ @staticmethod
+ Real default_bd_dt_factor()
+
+## BDFactory
+# a python wrapper for Cpp_BDFactory
+cdef class BDFactory:
+ cdef Cpp_BDFactory* thisptr
diff --git a/python/lib/ecell4/bd.pyx b/python/lib/ecell4/bd.pyx
new file mode 100644
index 0000000..c392f86
--- /dev/null
+++ b/python/lib/ecell4/bd.pyx
@@ -0,0 +1,988 @@
+import collections
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+from libcpp.string cimport string
+from libcpp.vector cimport vector
+
+from ecell4.types cimport *
+from ecell4.shared_ptr cimport shared_ptr
+from ecell4.core cimport *
+
+
+## ReactionInfo
+cdef class ReactionInfo:
+ """A class stores detailed information about a reaction in bd.
+
+ ReactionInfo(t, reactants, products)
+
+ """
+
+ def __init__(self, Real t, reactants, products):
+ """Constructor.
+
+ Args:
+ t (Real): A time when a reaction occurred
+ reactants (list): A list of reactants.
+ Reactants are given as a pair of ``ParticleID`` and ``Particle``.
+ products (list): A list of products.
+ Products are given as a pair of ``ParticleID`` and ``Particle``.
+
+ """
+ pass #XXX: only used for doc string
+
+ def __cinit__(self, Real t, reactants, products):
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] reactants_
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] products_
+
+ for pid, p in reactants:
+ reactants_.push_back(
+ pair[Cpp_ParticleID, Cpp_Particle](
+ deref((<ParticleID>pid).thisptr), deref((<Particle>p).thisptr)))
+ for pid, p in products:
+ products_.push_back(
+ pair[Cpp_ParticleID, Cpp_Particle](
+ deref((<ParticleID>pid).thisptr), deref((<Particle>p).thisptr)))
+
+ self.thisptr = new Cpp_ReactionInfo(t, reactants_, products_)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def t(self):
+ """Return a time when a reaction occurred."""
+ return self.thisptr.t()
+
+ def reactants(self):
+ """Return a list of reactants
+
+ Returns:
+ list: A list of pairs of ``ParticleID`` and ``Particle``.
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.reactants()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def products(self):
+ """Return a list of products
+
+ Returns:
+ list: A list of pairs of ``ParticleID`` and ``Particle``.
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.products()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def __reduce__(self):
+ return (ReactionInfo, (self.t(), self.reactants(), self.products()))
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri):
+ cdef Cpp_ReactionInfo *new_obj = new Cpp_ReactionInfo(<Cpp_ReactionInfo> deref(ri))
+ r = ReactionInfo(0, [], [])
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+## BDWorld
+# a python wrapper for Cpp_BDWorld
+cdef class BDWorld:
+ """A class containing the properties of the bd world.
+
+ BDWorld(edge_lengths=None, matrix_sizes=None, GSLRandomNumberGenerator rng=None)
+
+ """
+
+ def __init__(self, edge_lengths = None, Integer3 matrix_sizes = None,
+ GSLRandomNumberGenerator rng = None):
+ """Constructor.
+
+ Parameters
+ ----------
+ edge_lengths : Real3, optional
+ A size of the World.
+ matrix_sizes : Integer3, optional
+ A size of a cell matrix.
+ The number of cells must be larger than 3, in principle.
+ rng : GSLRandomNumberGenerator, optional
+ A random number generator.
+
+ """
+ pass
+
+ def __cinit__(self, edge_lengths=None, Integer3 matrix_sizes=None,
+ GSLRandomNumberGenerator rng=None):
+ cdef string filename
+
+ if edge_lengths is None:
+ self.thisptr = new shared_ptr[Cpp_BDWorld](new Cpp_BDWorld())
+ elif matrix_sizes is None:
+ if isinstance(edge_lengths, Real3):
+ self.thisptr = new shared_ptr[Cpp_BDWorld](
+ new Cpp_BDWorld(deref((<Real3>edge_lengths).thisptr)))
+ else:
+ filename = tostring(edge_lengths)
+ self.thisptr = new shared_ptr[Cpp_BDWorld](new Cpp_BDWorld(filename))
+ elif rng is None:
+ self.thisptr = new shared_ptr[Cpp_BDWorld](
+ new Cpp_BDWorld(deref((<Real3>edge_lengths).thisptr),
+ deref(matrix_sizes.thisptr)))
+ else:
+ self.thisptr = new shared_ptr[Cpp_BDWorld](
+ new Cpp_BDWorld(deref((<Real3>edge_lengths).thisptr),
+ deref(matrix_sizes.thisptr), deref(rng.thisptr)))
+
+ def __dealloc__(self):
+ # XXX: Here, we release shared pointer,
+ # and if reference count to the BDWorld object,
+ # it will be released automatically.
+ del self.thisptr
+
+ def new_particle(self, arg1, Real3 arg2=None):
+ """new_particle(arg1, arg2=None) -> (ParticleID, Particle)
+
+ Create a new particle.
+
+ Parameters
+ ----------
+ arg1 : Particle
+ A particle to be placed.
+
+ or
+
+ arg1 : Species
+ A species of a particle
+ arg2 : Real3
+ A position to place a particle
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle of a new particle
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Particle], bool] retval
+
+ if arg2 is None:
+ retval = self.thisptr.get().new_particle(deref((<Particle> arg1).thisptr))
+ else:
+ retval = self.thisptr.get().new_particle(deref((<Species> arg1).thisptr), deref(arg2.thisptr))
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Particle_from_Cpp_Particle(address(retval.first.second))), retval.second)
+
+ def set_t(self, Real t):
+ """set_t(t)
+
+ Set the value of the time of the world.
+
+ Parameters
+ ----------
+ t : Real
+ The time of the world
+
+ """
+ self.thisptr.get().set_t(t)
+
+ def t(self):
+ """Return the time of the world."""
+ return self.thisptr.get().t()
+
+ def edge_lengths(self):
+ """edge_lengths() -> Real3
+
+ Return the edge lengths of the world.
+
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def actual_lengths(self):
+ """actual_lengths() -> Real3
+
+ Return the actual edge lengths of the world.
+ Same as ``edge_lengths``.
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().actual_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def list_species(self):
+ """Return a list of species."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def num_particles(self, Species sp = None):
+ """num_particles(sp=None) -> Integer
+
+ Return the number of particles.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to count
+ If no species is given, return the total number of particles.
+
+ Returns
+ -------
+ Integer:
+ The number of particles (of the given species)
+
+ """
+ if sp is None:
+ return self.thisptr.get().num_particles()
+ else:
+ return self.thisptr.get().num_particles(deref(sp.thisptr))
+
+ def num_particles_exact(self, Species sp):
+ """num_particles_exact(sp) -> Integer
+
+ Return the number of particles of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to count
+
+ Returns
+ -------
+ Integer:
+ The number of particles of a given species
+
+ """
+ return self.thisptr.get().num_particles_exact(deref(sp.thisptr))
+
+ def list_particles(self, Species sp = None):
+ """list_particles(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to list up
+ If no species is given, return the whole list of particles.
+
+ Returns
+ -------
+ list:
+ The list of particles (of the given species)
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ if sp is None:
+ particles = self.thisptr.get().list_particles()
+ else:
+ particles = self.thisptr.get().list_particles(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_particles_exact(self, Species sp):
+ """list_particles_exact(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to list up
+
+ Returns
+ -------
+ list:
+ The list of particles of a given species
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.get().list_particles(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def has_particle(self, ParticleID pid):
+ """has_particle(pid) -> bool
+
+ Check if a particle associated with a given particle id exists.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id to check
+
+ Returns
+ -------
+ bool:
+ If a particle exists, return True. Otherwise return False
+
+ """
+ return self.thisptr.get().has_particle(deref(pid.thisptr))
+
+ def update_particle(self, ParticleID pid, Particle p):
+ """update_particle(pid, p) -> bool
+
+ Update a particle.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id of the particle to update
+ p : Particle
+ The information to update a particle
+
+ Returns
+ -------
+ bool:
+ True if a new particle was created.
+
+ """
+ return self.thisptr.get().update_particle(deref(pid.thisptr), deref(p.thisptr))
+
+ def get_particle(self, ParticleID pid):
+ """get_particle(pid) -> (ParticleID, Particle)
+
+ Return the particle associated a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ An id of the particle you want
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle
+
+ """
+ cdef pair[Cpp_ParticleID, Cpp_Particle] \
+ pid_particle_pair = self.thisptr.get().get_particle(deref(pid.thisptr))
+ return (ParticleID_from_Cpp_ParticleID(address(pid_particle_pair.first)),
+ Particle_from_Cpp_Particle(address(pid_particle_pair.second)))
+
+ def remove_particle(self, ParticleID pid):
+ """remove_particle(pid)
+
+ Remove the particle associated with a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ An id of particle to remove
+
+ """
+ self.thisptr.get().remove_particle(deref(pid.thisptr))
+
+ def list_particles_within_radius(
+ self, Real3 pos, Real radius,
+ ParticleID ignore1 = None, ParticleID ignore2 = None):
+ """list_particles_within_radius(pos, radius, ignore1=None, ignore2=None) -> [((ParticleID, Particle), Real)]
+
+ Returns a list of pairs of a particle and distance within the given sphere.
+ The region is specified with a center position and radius.
+ ignore1 and ignore2 will be removed from the list.
+
+ Parameters
+ ----------
+ pos : Real3
+ A center position.
+ radius : Real
+ A radius.
+ ignore1 : ParticleID, optional
+ An id ignored.
+ ignore2 : ParticleID, optional
+ An id ignored.
+
+ Returns
+ -------
+ list:
+ A list of pairs of a particle and its distance from the center position.
+
+ """
+ cdef vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] particles
+ if ignore1 is None and ignore2 is None:
+ particles = self.thisptr.get().list_particles_within_radius(
+ deref(pos.thisptr), radius)
+ elif ignore2 is None:
+ particles = self.thisptr.get().list_particles_within_radius(
+ deref(pos.thisptr), radius, deref(ignore1.thisptr))
+ else:
+ particles = self.thisptr.get().list_particles_within_radius(
+ deref(pos.thisptr), radius,
+ deref(ignore1.thisptr), deref(ignore2.thisptr))
+
+ retval = []
+ cdef vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ ((ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first.first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).first.second)))),
+ deref(it).second))
+ inc(it)
+ return retval
+
+ def periodic_transpose(self, Real3 pos1, Real3 pos2):
+ """periodic_transpose(Real3 pos1, Real3 pos2) -> Real3
+
+ Return a closest image of pos1 relative to the given position (pos2).
+
+ """
+ cdef Cpp_Real3 newpos = self.thisptr.get().periodic_transpose(
+ deref(pos1.thisptr), deref(pos2.thisptr))
+ return Real3_from_Cpp_Real3(address(newpos))
+
+ def apply_boundary(self, Real3 pos):
+ """apply_boundary(Real3 pos) -> Real3
+
+ Return a position within the world by applying periodic boundaries
+ to the given position.
+
+ """
+ cdef Cpp_Real3 newpos = self.thisptr.get().apply_boundary(deref(pos.thisptr))
+ return Real3_from_Cpp_Real3(address(newpos))
+
+ def distance_sq(self, Real3 pos1, Real3 pos2):
+ """distance_sq(Real3 pos1, Real3 pos2) -> Real
+
+ Return a square of the closest distance between the given positions.
+
+ """
+ return self.thisptr.get().distance_sq(deref(pos1.thisptr), deref(pos2.thisptr))
+
+ def distance(self, Real3 pos1, Real3 pos2):
+ """distance(Real3 pos1, Real3 pos2) -> Real
+
+ Return the closest distance between the given positions.
+
+ """
+ return self.thisptr.get().distance(deref(pos1.thisptr), deref(pos2.thisptr))
+
+ def volume(self):
+ """Return the volume of the world."""
+ return self.thisptr.get().volume()
+
+ # def has_species(self, Species sp):
+ # """has_species(sp) -> bool
+ #
+ # Check if the given species is in the space or not.
+ #
+ # Args:
+ # sp (Species): A species to be found.
+ #
+ # Returns:
+ # bool: True if the species in the space.
+ #
+ # """
+ # return self.thisptr.get().has_species(deref(sp.thisptr))
+
+ def get_value(self, Species sp):
+ """get_value(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value(deref(sp.thisptr))
+
+ def get_value_exact(self, Species sp):
+ """get_value_exact(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value_exact(deref(sp.thisptr))
+
+ def num_molecules(self, Species sp):
+ """num_molecules(sp) -> Integer
+
+ Return the number of molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ A species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ The number of molecules (of a given species)
+
+ """
+ # if sp is None:
+ # return self.thisptr.get().num_molecules()
+ # else:
+ # return self.thisptr.get().num_molecules(deref(sp.thisptr))
+ return self.thisptr.get().num_molecules(deref(sp.thisptr))
+
+ def num_molecules_exact(self, Species sp):
+ """num_molecules_exact(sp) -> Integer
+
+ Return the number of molecules of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ A species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ The number of molecules of a given species
+
+ """
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr))
+
+ # def add_species(self, Species sp):
+ # self.thisptr.get().add_species(deref(sp.thisptr))
+
+ # def add_molecules(self, Species sp, Integer num):
+ # self.thisptr.get().add_molecules(deref(sp.thisptr), num)
+
+ def add_molecules(self, Species sp, Integer num, shape=None):
+ """add_molecules(sp, num, shape=None)
+
+ Add some molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species of molecules to add
+ num : Integer
+ the number of molecules to add
+ shape : Shape, optional
+ a shape to add molecules on [not supported yet]
+
+ """
+ if shape is None:
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num)
+ else:
+ self.thisptr.get().add_molecules(
+ deref(sp.thisptr), num, deref((<Shape>(shape.as_base())).thisptr))
+
+ def remove_molecules(self, Species sp, Integer num):
+ """remove_molecules(sp, num)
+
+ Remove the molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules to remove
+ num : Integer
+ a number of molecules to be removed
+
+ """
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num)
+
+ def save(self, filename):
+ """save(filename)
+
+ Save the world to a file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename to save to
+
+ """
+ self.thisptr.get().save(tostring(filename))
+
+ def load(self, filename):
+ """load(filename)
+
+ Load the world from a file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename to load from
+
+ """
+ self.thisptr.get().load(tostring(filename))
+
+ def bind_to(self, m):
+ """bind_to(m)
+
+ Bind a model to the world
+
+ Parameters
+ ----------
+ m : Model
+ a model to bind
+
+ """
+ self.thisptr.get().bind_to(Cpp_Model_from_Model(m))
+
+ def rng(self):
+ """Return a random number generator object."""
+ return GSLRandomNumberGenerator_from_Cpp_RandomNumberGenerator(
+ self.thisptr.get().rng())
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ retval = Space()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Space](
+ <shared_ptr[Cpp_Space]>deref(self.thisptr))
+ return retval
+
+cdef BDWorld BDWorld_from_Cpp_BDWorld(
+ shared_ptr[Cpp_BDWorld] w):
+ r = BDWorld(Real3(1, 1, 1))
+ r.thisptr.swap(w)
+ return r
+
+## BDSimulator
+# a python wrapper for Cpp_BDSimulator
+cdef class BDSimulator:
+ """ A class running the simulation with the bd algorithm.
+
+ BDSimulator(m, w, bd_dt_factor)
+
+ """
+
+ def __init__(self, m, BDWorld w=None, bd_dt_factor=None):
+ """BDSimulator(m, w, bd_dt_factor)
+ BDSimulator(w, bd_dt_factor)
+
+ Constructor.
+
+ Parameters
+ ----------
+ m : Model
+ A model
+ w : BDWorld
+ A world
+ bd_dt_factor : Real
+
+ """
+ pass
+
+ def __cinit__(self, m, BDWorld w=None, bd_dt_factor=None):
+ if w is None:
+ if bd_dt_factor is None:
+ self.thisptr = new Cpp_BDSimulator(
+ deref((<BDWorld>m).thisptr))
+ else:
+ self.thisptr = new Cpp_BDSimulator(
+ deref((<BDWorld>m).thisptr), <Real>bd_dt_factor)
+ else:
+ if bd_dt_factor is None:
+ self.thisptr = new Cpp_BDSimulator(
+ Cpp_Model_from_Model(m), deref(w.thisptr))
+ else:
+ self.thisptr = new Cpp_BDSimulator(
+ Cpp_Model_from_Model(m), deref(w.thisptr),
+ <Real>bd_dt_factor)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.num_steps()
+
+ def step(self, upto = None):
+ """step(upto=None) -> bool
+
+ Step the simulation.
+
+ Parameters
+ ----------
+ upto : Real, optional
+ the time which to step the simulation up to
+
+ Returns
+ -------
+ bool:
+ True if the simulation did not reach the given time.
+ When upto is not given, nothing will be returned.
+
+ """
+ if upto is None:
+ self.thisptr.step()
+ else:
+ return self.thisptr.step(upto)
+
+ def t(self):
+ """Return the time."""
+ return self.thisptr.t()
+
+ def set_t(self, Real t_new):
+ """set_t(t)
+
+ Set the current time.
+
+ Parameters
+ ----------
+ t : Real
+ a current time.
+
+ """
+ self.thisptr.set_t(t_new)
+
+ def dt(self):
+ """Return the step interval."""
+ return self.thisptr.dt()
+
+ def set_dt(self, Real& dt):
+ """set_dt(dt)
+
+ Set a step interval.
+
+ Parameters
+ ----------
+ dt : Real
+ a step interval
+
+ """
+ self.thisptr.set_dt(dt)
+
+ def next_time(self):
+ """Return the scheduled time for the next step."""
+ return self.thisptr.next_time()
+
+ def initialize(self):
+ """Initialize the simulator."""
+ self.thisptr.initialize()
+
+ def check_reaction(self):
+ """Return if any reaction occurred at the last step, or not."""
+ return self.thisptr.check_reaction()
+
+ def last_reactions(self):
+ """last_reactions() -> [(ReactionRule, ReactionInfo)]
+
+ Return reactions occuring at the last step.
+
+ Returns
+ -------
+ list:
+ the list of reaction rules and infos.
+
+ """
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] reactions = self.thisptr.last_reactions()
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]].iterator it = reactions.begin()
+ retval = []
+ while it != reactions.end():
+ retval.append((
+ ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it).first))),
+ ReactionInfo_from_Cpp_ReactionInfo(
+ <Cpp_ReactionInfo*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def model(self):
+ """Return the model bound."""
+ return Model_from_Cpp_Model(self.thisptr.model())
+
+ def world(self):
+ """Return the world bound."""
+ return BDWorld_from_Cpp_BDWorld(self.thisptr.world())
+
+ def run(self, Real duration, observers=None):
+ """run(duration, observers)
+
+ Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ a duration for running a simulation.
+ A simulation is expected to be stopped at ``t() + duration``.
+ observers : list of Obeservers, optional
+ observers
+
+ """
+ cdef vector[shared_ptr[Cpp_Observer]] tmp
+
+ if observers is None:
+ self.thisptr.run(duration)
+ elif isinstance(observers, collections.Iterable):
+ for obs in observers:
+ tmp.push_back(deref((<Observer>(obs.as_base())).thisptr))
+ self.thisptr.run(duration, tmp)
+ else:
+ self.thisptr.run(duration,
+ deref((<Observer>(observers.as_base())).thisptr))
+
+cdef BDSimulator BDSimulator_from_Cpp_BDSimulator(Cpp_BDSimulator* s):
+ r = BDSimulator(
+ Model_from_Cpp_Model(s.model()), BDWorld_from_Cpp_BDWorld(s.world()))
+ del r.thisptr
+ r.thisptr = s
+ return r
+
+## BDFactory
+# a python wrapper for Cpp_BDFactory
+cdef class BDFactory:
+ """ A factory class creating a BDWorld instance and a BDSimulator instance.
+
+ BDFactory(Integer3 matrix_sizes=None, Real bd_dt_factor=None)
+
+ """
+
+ def __init__(self, Integer3 matrix_sizes=None, bd_dt_factor=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ matrix_sizes : Integer3, optional
+ A size of a cell matrix.
+ The number of cells must be larger than 3, in principle.
+ bd_dt_factor : Real
+
+ """
+ pass
+
+ def __cinit__(self, Integer3 matrix_sizes=None, bd_dt_factor=None):
+ self.thisptr = new Cpp_BDFactory(
+ Cpp_BDFactory.default_matrix_sizes() if matrix_sizes is None else deref(matrix_sizes.thisptr),
+ Cpp_BDFactory.default_bd_dt_factor() if bd_dt_factor is None else <Real>bd_dt_factor)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def rng(self, GSLRandomNumberGenerator rng):
+ """rng(GSLRandomNumberGenerator) -> BDFactory
+
+ Set a random number generator, and return self.
+
+ """
+ cdef Cpp_BDFactory *ptr = self.thisptr.rng_ptr(deref(rng.thisptr))
+ assert ptr == self.thisptr
+ return self
+
+ def create_world(self, arg1=None):
+ """create_world(arg1=None) -> BDWorld
+
+ Return a ``BDWorld`` instance.
+
+ Parameters
+ ----------
+ arg1 : Real3
+ The lengths of edges of a ``BDWorld`` created
+
+ or
+
+ arg1 : str
+ The path of a HDF5 file for ``BDWorld``
+
+ Returns
+ -------
+ BDWorld:
+ The created world
+
+ """
+ if arg1 is None:
+ return BDWorld_from_Cpp_BDWorld(
+ shared_ptr[Cpp_BDWorld](self.thisptr.create_world()))
+ elif isinstance(arg1, Real3):
+ return BDWorld_from_Cpp_BDWorld(
+ shared_ptr[Cpp_BDWorld](
+ self.thisptr.create_world(deref((<Real3>arg1).thisptr))))
+ elif isinstance(arg1, str):
+ return BDWorld_from_Cpp_BDWorld(
+ shared_ptr[Cpp_BDWorld](self.thisptr.create_world(<string>(arg1))))
+ else:
+ return BDWorld_from_Cpp_BDWorld(
+ shared_ptr[Cpp_BDWorld](self.thisptr.create_world(
+ Cpp_Model_from_Model(arg1))))
+
+ def create_simulator(self, arg1, BDWorld arg2=None):
+ """create_simulator(arg1, arg2=None) -> BDSimulator
+
+ Return a ``BDSimulator`` instance.
+
+ Parameters
+ ----------
+ arg1 : BDWorld
+ A world
+
+ or
+
+ arg1 : Model
+ A simulation model
+ arg2 : BDWorld
+ A world
+
+ Returns
+ -------
+ BDSimulator:
+ The created simulator
+
+ """
+ if arg2 is None:
+ return BDSimulator_from_Cpp_BDSimulator(
+ self.thisptr.create_simulator(deref((<BDWorld>arg1).thisptr)))
+ else:
+ return BDSimulator_from_Cpp_BDSimulator(
+ self.thisptr.create_simulator(
+ Cpp_Model_from_Model(arg1), deref(arg2.thisptr)))
diff --git a/python/lib/ecell4/context.pxd b/python/lib/ecell4/context.pxd
new file mode 100644
index 0000000..2cf69f4
--- /dev/null
+++ b/python/lib/ecell4/context.pxd
@@ -0,0 +1,18 @@
+from libcpp cimport bool
+from libcpp.vector cimport vector
+from libcpp.string cimport string
+
+from types cimport Integer
+from core cimport Cpp_Species, Cpp_ReactionRule
+
+
+cdef extern from "ecell4/core/Species.hpp" namespace "ecell4":
+ Cpp_Species format_species(Cpp_Species&)
+ string unique_serial(Cpp_Species&)
+
+cdef extern from "ecell4/core/Context.hpp" namespace "ecell4":
+ bool spmatch(Cpp_Species, Cpp_Species)
+ Integer count_spmatches(Cpp_Species, Cpp_Species)
+ # bool rrmatch(Cpp_ReactionRule, vector[Cpp_Species])
+ # Integer count_rrmatches(Cpp_ReactionRule, vector[Cpp_Species])
+ # vector[vector[Cpp_Species]] rrgenerate(Cpp_ReactionRule, vector[Cpp_Species])
diff --git a/python/lib/ecell4/core.pxd b/python/lib/ecell4/core.pxd
new file mode 100644
index 0000000..f5028e9
--- /dev/null
+++ b/python/lib/ecell4/core.pxd
@@ -0,0 +1,829 @@
+from libcpp.string cimport string
+from libcpp cimport bool
+
+# XXX Tomplorary using cython stl support.
+# Perhaps, we should consider importing std::pair by ourselves
+# that don't cast c-objects into python objects automatically.
+from libcpp.pair cimport pair
+from libcpp.vector cimport vector
+from libcpp.map cimport map
+
+from types cimport Real, Integer
+from multiset cimport multiset
+from shared_ptr cimport shared_ptr
+
+
+cdef string tostring(ustr)
+
+cdef extern from "gsl/gsl_rng.h":
+ ctypedef struct gsl_rng:
+ pass
+
+## Cpp_GSLRandomNumberGenerator
+# ecell4::GSLRandomNumberGenerator
+cdef extern from "ecell4/core/RandomNumberGenerator.hpp" namespace "ecell4":
+ cdef cppclass Cpp_RandomNumberGenerator "ecell4::RandomNumberGenerator":
+ # RandomNumberGenerator(shared_ptr[gsl_rng]) except +
+ # Cpp_RandomNumberGenerator() except +
+ Real random()
+ Real uniform(Real, Real)
+ Integer uniform_int(Integer, Integer)
+ Real gaussian(Real, Real)
+ Real gaussian(Real)
+ Integer binomial(Real, Integer)
+ void seed(Integer)
+ void seed()
+ void save(string) except +
+ void load(string) except +
+
+ cdef cppclass Cpp_GSLRandomNumberGenerator "ecell4::GSLRandomNumberGenerator":
+ # GSLRandomNumberGenerator(shared_ptr[gsl_rng]) except +
+ Cpp_GSLRandomNumberGenerator() except +
+ Cpp_GSLRandomNumberGenerator(Integer) except +
+ Cpp_GSLRandomNumberGenerator(string) except +
+ Real uniform(Real, Real)
+ Integer uniform_int(Integer, Integer)
+ Real gaussian(Real, Real)
+ Real gaussian(Real)
+ void seed(Integer)
+ void seed()
+ void save(string) except +
+ void load(string) except +
+
+## RandomNumberGenerator
+# a python wrapper for Cpp_GSLRandomNumberGenerator
+cdef class GSLRandomNumberGenerator:
+ # cdef Cpp_GSLRandomNumberGenerator* thisptr
+ # cdef shared_ptr[Cpp_GSLRandomNumberGenerator]* thisptr
+ cdef shared_ptr[Cpp_RandomNumberGenerator]* thisptr
+
+cdef GSLRandomNumberGenerator GSLRandomNumberGenerator_from_Cpp_RandomNumberGenerator(
+ shared_ptr[Cpp_RandomNumberGenerator])
+
+## Cpp_UnitSpecies
+# ecell4::UnitSpecies
+cdef extern from "ecell4/core/UnitSpecies.hpp" namespace "ecell4":
+ cdef cppclass Cpp_UnitSpecies "ecell4::UnitSpecies":
+ Cpp_UnitSpecies() except +
+ Cpp_UnitSpecies(string) except +
+ Cpp_UnitSpecies(Cpp_UnitSpecies&) except+
+ bool operator==(Cpp_UnitSpecies& rhs)
+ bool operator<(Cpp_UnitSpecies& rhs)
+ bool operator>(Cpp_UnitSpecies& rhs)
+ string serial()
+ string name()
+ void deserialize(string) except+
+ bool add_site(string, string, string)
+
+## UnitSpecies
+# a python wrapper for Cpp_UnitSpecies
+cdef class UnitSpecies:
+ cdef Cpp_UnitSpecies* thisptr
+
+cdef UnitSpecies UnitSpecies_from_Cpp_UnitSpecies(Cpp_UnitSpecies *sp)
+
+## Cpp_Species
+# ecell4::Species
+cdef extern from "ecell4/core/Species.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Species "ecell4::Species":
+ Cpp_Species() except +
+ Cpp_Species(string) except +
+ # Cpp_Species(string, string) except +
+ Cpp_Species(string, string, string) except +
+ Cpp_Species(string, string, string, string) except +
+ Cpp_Species(Cpp_Species&) except+
+ bool operator==(Cpp_Species& rhs)
+ bool operator<(Cpp_Species& rhs)
+ bool operator>(Cpp_Species& rhs)
+ string serial() # string == serial_type
+ string get_attribute(string) except +
+ Integer count(Cpp_Species& sp) except +
+ void set_attribute(string, string)
+ void remove_attribute(string) except +
+ bool has_attribute(string)
+ vector[pair[string, string]] list_attributes()
+ void add_unit(Cpp_UnitSpecies)
+ vector[Cpp_UnitSpecies]& units()
+ Cpp_Species* D_ptr(string)
+ Cpp_Species* radius_ptr(string)
+ Cpp_Species* location_ptr(string)
+
+## Species
+# a python wrapper for Cpp_Species
+cdef class Species:
+ cdef Cpp_Species* thisptr
+
+cdef Species Species_from_Cpp_Species(Cpp_Species *sp)
+
+## Cpp_ReactionRule
+# ecell4::ReactionRule
+cdef extern from "ecell4/core/ReactionRule.hpp" namespace "ecell4":
+ cdef enum Cpp_ReactionRulePolicyType "ecell4::ReactionRule::policy_type":
+ Cpp_STRICT "ecell4::ReactionRule::STRICT"
+ Cpp_IMPLICIT "ecell4::ReactionRule::IMPLICIT"
+ Cpp_DESTROY "ecell4::ReactionRule::DESTROY"
+
+cdef extern from "ecell4/core/ReactionRule.hpp" namespace "ecell4":
+ cdef cppclass Cpp_ReactionRule "ecell4::ReactionRule":
+ Cpp_ReactionRule() except +
+ Cpp_ReactionRule(vector[Cpp_Species]&, vector[Cpp_Species]&)
+ Cpp_ReactionRule(vector[Cpp_Species]&, vector[Cpp_Species]&, Real)
+ Cpp_ReactionRule(Cpp_ReactionRule&) except +
+ Real k()
+ vector[Cpp_Species]& reactants()
+ vector[Cpp_Species]& products()
+ # multiset[Cpp_Species]& reactants()
+ # multiset[Cpp_Species]& products()
+ void set_k(Real)
+ void add_reactant(Cpp_Species)
+ void add_product(Cpp_Species)
+ string as_string()
+ Cpp_ReactionRulePolicyType policy()
+ void set_policy(Cpp_ReactionRulePolicyType)
+ Integer count(vector[Cpp_Species]) except +
+ vector[Cpp_ReactionRule] generate(vector[Cpp_Species]) except +
+
+## ReactionRule
+# a python wrapper for Cpp_ReactionRule
+cdef class ReactionRule:
+ cdef Cpp_ReactionRule* thisptr
+
+cdef ReactionRule ReactionRule_from_Cpp_ReactionRule(Cpp_ReactionRule *rr)
+
+## Cpp_Space
+# ecell4::Space
+cdef extern from "ecell4/core/Space.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Space "ecell4::Space":
+ pass
+
+## Space
+# a python wrapper for Cpp_Space
+cdef class Space:
+ cdef shared_ptr[Cpp_Space]* thisptr
+
+## Cpp_CompartmentSpaceVectorImpl
+# ecell4::CompartmentSpaceVectorImpl
+cdef extern from "ecell4/core/CompartmentSpace.hpp" namespace "ecell4":
+ cdef cppclass Cpp_CompartmentSpaceVectorImpl "ecell4::CompartmentSpaceVectorImpl":
+ Cpp_CompartmentSpaceVectorImpl(Cpp_Real3&) except+
+ Real volume()
+ Integer num_molecules(Cpp_Species &sp)
+ vector[Cpp_Species] list_species()
+ void reset(Cpp_Real3&)
+ Cpp_Real3 edge_lengths()
+ void set_volume(Real)
+ void add_molecules(Cpp_Species &sp, Integer num)
+ void remove_molecules(Cpp_Species &sp, Integer num)
+
+## CompartmentSpaceVectorImpl
+# a python wrapper for Cpp_CompartmentSpaceVectorImpl
+cdef class CompartmentSpaceVectorImpl:
+ cdef Cpp_CompartmentSpaceVectorImpl* thisptr
+
+## Cpp_ParticleSpaceVectorImpl
+# ecell4::ParticleSpaceVectorImpl
+cdef extern from "ecell4/core/ParticleSpace.hpp" namespace "ecell4":
+ cdef cppclass Cpp_ParticleSpaceVectorImpl "ecell4::ParticleSpaceVectorImpl":
+ Cpp_ParticleSpaceVectorImpl(Cpp_Real3&) except+
+ Cpp_Real3 edge_lengths()
+ Integer num_particles()
+ Integer num_particles(Cpp_Species&)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles(Cpp_Species &sp)
+ bool has_particle(Cpp_ParticleID &pid)
+
+ bool update_particle(Cpp_ParticleID, Cpp_Particle)
+ pair[Cpp_ParticleID, Cpp_Particle] get_particle(Cpp_ParticleID &pid)
+ void remove_particle(Cpp_ParticleID &pid)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real] ] list_particles_within_radius(
+ Cpp_Real3 &pos, Real &radius)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real] ] list_particles_within_radius(
+ Cpp_Real3 &pos, Real &radius, Cpp_ParticleID &ignore)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real] ] list_particles_within_radius(
+ Cpp_Real3 &pos, Real &radius, Cpp_ParticleID &ignore1, Cpp_ParticleID &ignore2)
+
+## ParticleSpaceVectorImpl
+# a python wrapper for ParticleSpaceVectorImpl
+cdef class ParticleSpaceVectorImpl:
+ cdef Cpp_ParticleSpaceVectorImpl* thisptr
+
+## Cpp_Model
+# ecell4::Model
+cdef extern from "ecell4/core/Model.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Model "ecell4::Model":
+ Cpp_Model() except +
+ void add_species_attribute(Cpp_Species sp) except +
+ bool has_species_attribute(Cpp_Species sp)
+ void remove_species_attribute(Cpp_Species sp) except +
+ void add_reaction_rule(Cpp_ReactionRule) except +
+ void remove_reaction_rule(Cpp_ReactionRule) except +
+ bool has_reaction_rule(Cpp_ReactionRule)
+ Cpp_Species apply_species_attributes(Cpp_Species& sp)
+ vector[Cpp_ReactionRule] query_reaction_rules(Cpp_Species sp)
+ vector[Cpp_ReactionRule] query_reaction_rules(
+ Cpp_Species sp, Cpp_Species sp)
+ vector[Cpp_Species] list_species()
+ # Cpp_Species create_species(string name)
+ Integer num_reaction_rules()
+ vector[Cpp_Species] species_attributes()
+ vector[Cpp_ReactionRule] reaction_rules()
+
+ void add_species_attributes(vector[Cpp_Species]) except +
+ void add_reaction_rules(vector[Cpp_ReactionRule]) except +
+
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species]) except +
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species], Integer) except +
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species], Integer, map[Cpp_Species, Integer]) except +
+
+## Model
+# a python wrapper for Cpp_Model, but wrapped by shared_ptr
+cdef class Model:
+ # cdef Cpp_Model* thisptr
+ # cdef shared_ptr[Cpp_Model]* thisptr
+ cdef shared_ptr[Cpp_Model] thisptr
+
+cdef Model Model_from_Cpp_Model(shared_ptr[Cpp_Model] m)
+
+## Cpp_NetworkModel
+# ecell4::NetworkModel
+cdef extern from "ecell4/core/NetworkModel.hpp" namespace "ecell4":
+ cdef cppclass Cpp_NetworkModel "ecell4::NetworkModel":
+ Cpp_NetworkModel() except +
+ void add_species_attribute(Cpp_Species sp) except +
+ bool has_species_attribute(Cpp_Species sp)
+ void remove_species_attribute(Cpp_Species sp) except +
+ void add_reaction_rule(Cpp_ReactionRule) except +
+ void remove_reaction_rule(Cpp_ReactionRule) except +
+ bool has_reaction_rule(Cpp_ReactionRule)
+ Integer num_reaction_rules()
+ Cpp_Species apply_species_attributes(Cpp_Species& sp)
+ # Cpp_Species create_species(string name)
+ vector[Cpp_Species] list_species()
+ vector[Cpp_ReactionRule] query_reaction_rules(Cpp_Species sp)
+ vector[Cpp_ReactionRule] query_reaction_rules(
+ Cpp_Species sp, Cpp_Species sp)
+ vector[Cpp_ReactionRule] reaction_rules()
+ vector[Cpp_Species] species_attributes()
+ void add_species_attributes(vector[Cpp_Species]) except +
+ void add_reaction_rules(vector[Cpp_ReactionRule]) except +
+
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species]) except +
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species], Integer) except +
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species], Integer, map[Cpp_Species, Integer]) except +
+
+## NetworkModel
+# a python wrapper for Cpp_NetowrkModel, but wrapped by shared_ptr
+cdef class NetworkModel:
+ # cdef Cpp_NetworkModel* thisptr
+ # cdef shared_ptr[Cpp_NetworkModel]* thisptr
+ cdef shared_ptr[Cpp_NetworkModel] thisptr
+
+cdef NetworkModel NetworkModel_from_Cpp_NetworkModel(
+ shared_ptr[Cpp_NetworkModel] m)
+
+## Cpp_NetfreeModel
+# ecell4::NetfreeModel
+cdef extern from "ecell4/core/NetfreeModel.hpp" namespace "ecell4":
+ cdef cppclass Cpp_NetfreeModel "ecell4::NetfreeModel":
+ Cpp_NetfreeModel() except +
+ void add_species_attribute(Cpp_Species sp) except +
+ bool has_species_attribute(Cpp_Species sp)
+ void remove_species_attribute(Cpp_Species sp) except +
+ void add_reaction_rule(Cpp_ReactionRule) except +
+ void remove_reaction_rule(Cpp_ReactionRule) except +
+ bool has_reaction_rule(Cpp_ReactionRule)
+ Integer num_reaction_rules()
+ Cpp_Species apply_species_attributes(Cpp_Species& sp)
+ # Cpp_Species create_species(string name)
+ vector[Cpp_Species] list_species()
+ vector[Cpp_ReactionRule] query_reaction_rules(Cpp_Species sp)
+ vector[Cpp_ReactionRule] query_reaction_rules(
+ Cpp_Species sp, Cpp_Species sp)
+ vector[Cpp_ReactionRule] reaction_rules()
+ vector[Cpp_Species] species_attributes()
+ void add_species_attributes(vector[Cpp_Species]) except +
+ void add_reaction_rules(vector[Cpp_ReactionRule]) except +
+
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species]) except +
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species], Integer) except +
+ shared_ptr[Cpp_Model] expand(vector[Cpp_Species], Integer, map[Cpp_Species, Integer]) except +
+
+ void set_effective(bool)
+ bool effective()
+
+## NetfreeModel
+# a python wrapper for Cpp_NetfreeModel, but wrapped by shared_ptr
+cdef class NetfreeModel:
+ # cdef Cpp_NetfreeModel* thisptr
+ # cdef shared_ptr[Cpp_NetfreeModel]* thisptr
+ cdef shared_ptr[Cpp_NetfreeModel] thisptr
+
+cdef NetfreeModel NetfreeModel_from_Cpp_NetfreeModel(
+ shared_ptr[Cpp_NetfreeModel] m)
+
+# cdef shared_ptr[Cpp_Model]* Cpp_Model_from_Model(m)
+cdef shared_ptr[Cpp_Model] Cpp_Model_from_Model(m)
+
+## Cpp_Real3
+# ecell4::Real3
+cdef extern from "ecell4/core/Real3.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Real3 "ecell4::Real3":
+ Cpp_Real3() except +
+ Cpp_Real3(Real, Real, Real) except +
+ Cpp_Real3(Cpp_Real3 &rhs) except+
+ Real& operator[](Integer)
+ Cpp_Real3 operator+(Cpp_Real3, Cpp_Real3)
+ Cpp_Real3 operator-(Cpp_Real3, Cpp_Real3)
+ Cpp_Real3 operator/(Cpp_Real3, Real)
+ Cpp_Real3 operator*(Cpp_Real3, Real)
+
+## Real3
+# a python wrapper for Cpp_Real3
+cdef class Real3:
+ cdef Cpp_Real3* thisptr
+
+cdef Real3 Real3_from_Cpp_Real3(Cpp_Real3 *p)
+
+## Cpp_Integer3
+# ecell4::Integer3
+cdef extern from "ecell4/core/Integer3.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Integer3 "ecell4::Integer3":
+ Cpp_Integer3() except +
+ Cpp_Integer3(Integer, Integer, Integer) except +
+ Cpp_Integer3(Cpp_Integer3&) except +
+ Integer col
+ Integer row
+ Integer layer
+ Integer& operator[](Integer)
+
+cdef class Integer3:
+ cdef Cpp_Integer3* thisptr
+
+cdef Integer3 Integer3_from_Cpp_Integer3(Cpp_Integer3 *g)
+
+## Cpp_ParticleID
+# ecell4::ParticleID
+cdef extern from "ecell4/core/Identifier.hpp" namespace "ecell4":
+ ctypedef int lot_type
+ ctypedef unsigned long long serial_type
+ ctypedef pair[int, unsigned long long] value_type
+
+ cdef cppclass Cpp_ParticleID "ecell4::ParticleID":
+ Cpp_ParticleID() except+
+ Cpp_ParticleID(value_type) except+
+ Cpp_ParticleID(Cpp_ParticleID& rhs) except+
+ Cpp_ParticleID log_add(lot_type& rhs)
+ Cpp_ParticleID log_subtract(lot_type& rhs)
+ Cpp_ParticleID& lot_advance(lot_type& rhs)
+ Cpp_ParticleID& lot_retraace(lot_type& rhs)
+ Cpp_ParticleID serial_add(serial_type& rhs)
+ Cpp_ParticleID serial_subtract(serial_type& rhs)
+ Cpp_ParticleID& serial_advance(serial_type& rhs)
+ Cpp_ParticleID& serial_retrace(serial_type& rhs)
+ # Cpp_ParticleID &operator=(Cpp_ParticleID& rhs) # XXX not yet suppoted
+ bool operator==(Cpp_ParticleID& rhs)
+ bool operator!=(Cpp_ParticleID& rhs)
+ bool operator<(Cpp_ParticleID& rhs)
+ bool operator>=(Cpp_ParticleID& rhs)
+ bool operator>(Cpp_ParticleID& rhs)
+ bool operator<=(Cpp_ParticleID& rhs)
+ # operator value_type()
+ value_type& operator() ()
+ int& lot()
+ unsigned long long& serial()
+
+cdef class ParticleID:
+ cdef Cpp_ParticleID* thisptr
+
+cdef ParticleID ParticleID_from_Cpp_ParticleID(Cpp_ParticleID* p)
+
+## Cpp_Particle
+# ecell4::Particle
+cdef extern from "ecell4/core/Particle.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Particle "ecell4::Particle":
+ Cpp_Particle() except +
+ Cpp_Particle(Cpp_Species, Cpp_Real3, Real radius, Real D) except +
+ Cpp_Particle(Cpp_Particle &rhs) except+
+ Cpp_Real3 position()
+ Real radius()
+ Real D()
+ Cpp_Species &species()
+
+## Particle
+# a python wrapper for Cpp_Particle
+cdef class Particle:
+ cdef Cpp_Particle* thisptr
+
+cdef Particle Particle_from_Cpp_Particle(Cpp_Particle* p)
+
+## Cpp_Voxel
+# ecell4::Voxel
+cdef extern from "ecell4/core/Voxel.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Voxel "ecell4::Voxel":
+ Cpp_Voxel() except +
+ Cpp_Voxel(Cpp_Species, Integer, Real radius, Real D) except +
+ Cpp_Voxel(Cpp_Species, Integer, Real radius, Real D, string loc) except +
+ Cpp_Voxel(Cpp_Voxel &rhs) except+
+ Integer coordinate()
+ Real D()
+ Real radius()
+ Cpp_Species &species()
+ string loc()
+
+## Voxel
+# a python wrapper for Cpp_Voxel
+cdef class Voxel:
+ cdef Cpp_Voxel* thisptr
+
+cdef Voxel Voxel_from_Cpp_Voxel(Cpp_Voxel* p)
+
+## Cpp_FixedIntervalNumberObserver
+# ecell4::FixedIntervalNumberObserver
+cdef extern from "ecell4/core/observers.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Observer "ecell4::Observer":
+ Real next_time()
+ void reset()
+
+ cdef cppclass Cpp_FixedIntervalNumberObserver "ecell4::FixedIntervalNumberObserver":
+ Cpp_FixedIntervalNumberObserver(Real, vector[string]) except +
+ Real next_time()
+ Integer num_steps()
+ vector[vector[Real]] data()
+ vector[Cpp_Species] targets()
+ void reset()
+ void save(string)
+
+ cdef cppclass Cpp_NumberObserver "ecell4::NumberObserver":
+ Cpp_NumberObserver(vector[string]) except +
+ Real next_time()
+ Integer num_steps()
+ vector[vector[Real]] data()
+ vector[Cpp_Species] targets()
+ void reset()
+ void save(string)
+
+ cdef cppclass Cpp_FixedIntervalHDF5Observer "ecell4::FixedIntervalHDF5Observer":
+ Cpp_FixedIntervalHDF5Observer(Real, string) except +
+ Real next_time()
+ Integer num_steps()
+ string filename()
+ string filename(Integer)
+ string prefix()
+ void reset()
+
+ cdef cppclass Cpp_FixedIntervalCSVObserver "ecell4::FixedIntervalCSVObserver":
+ Cpp_FixedIntervalCSVObserver(Real, string) except +
+ Cpp_FixedIntervalCSVObserver(Real, string, vector[string]) except +
+ Real next_time()
+ Integer num_steps()
+ string filename()
+ # void log(Cpp_Space*)
+ void log(shared_ptr[Cpp_Space]&)
+ void reset()
+ void set_header(string&)
+ void set_formatter(string&)
+
+ cdef cppclass Cpp_CSVObserver "ecell4::CSVObserver":
+ Cpp_CSVObserver(string) except +
+ Cpp_CSVObserver(string, vector[string]) except +
+ Real next_time()
+ Integer num_steps()
+ string filename()
+ # void log(Cpp_Space*)
+ void log(shared_ptr[Cpp_Space]&)
+ void reset()
+ void set_header(string&)
+ void set_formatter(string&)
+
+ cdef cppclass Cpp_FixedIntervalTrajectoryObserver "ecell4::FixedIntervalTrajectoryObserver":
+ Cpp_FixedIntervalTrajectoryObserver(Real, vector[Cpp_ParticleID], bool, Real) except +
+ Cpp_FixedIntervalTrajectoryObserver(Real, bool, Real) except +
+ Real next_time()
+ Integer num_steps()
+ Integer num_tracers()
+ vector[Real]& t()
+ vector[vector[Cpp_Real3]] data()
+ void reset()
+ @staticmethod
+ bool default_resolve_boundary()
+ @staticmethod
+ Real default_subdt()
+
+ cdef cppclass Cpp_TimingTrajectoryObserver "ecell4::TimingTrajectoryObserver":
+ Cpp_TimingTrajectoryObserver(vector[double], vector[Cpp_ParticleID], bool, Real) except +
+ Cpp_TimingTrajectoryObserver(vector[double], bool, Real) except +
+ Real next_time()
+ Integer num_steps()
+ Integer num_tracers()
+ vector[Real]& t()
+ vector[vector[Cpp_Real3]] data()
+ void reset()
+ @staticmethod
+ bool default_resolve_boundary()
+ @staticmethod
+ Real default_subdt()
+
+ cdef cppclass Cpp_TimingNumberObserver "ecell4::TimingNumberObserver":
+ Cpp_TimingNumberObserver(vector[double], vector[string]) except + #XXX: vector[Real]
+ Real next_time()
+ Integer num_steps()
+ vector[vector[Real]] data()
+ vector[Cpp_Species] targets()
+ void reset()
+ void save(string)
+
+ cdef cppclass Cpp_TimeoutObserver "ecell4::TimeoutObserver":
+ Cpp_TimeoutObserver() except +
+ Cpp_TimeoutObserver(Real) except +
+ Real duration()
+ Real accumulation()
+ Real interval()
+ void reset()
+
+ cdef cppclass Cpp_FixedIntervalTrackingObserver "ecell4::FixedIntervalTrackingObserver":
+ Cpp_FixedIntervalTrackingObserver(Real, vector[Cpp_Species], bool, Real, Real) except +
+ Real next_time()
+ Integer num_steps()
+ Integer num_tracers()
+ vector[Real]& t()
+ vector[vector[Cpp_Real3]] data()
+ void reset()
+ @staticmethod
+ bool default_resolve_boundary()
+ @staticmethod
+ Real default_subdt()
+ @staticmethod
+ Real default_threshold()
+
+## FixedIntervalNumberObserver
+# a python wrapper for Cpp_FixedIntervalNumberObserver
+cdef class Observer:
+ cdef shared_ptr[Cpp_Observer]* thisptr
+
+cdef class FixedIntervalNumberObserver:
+ cdef shared_ptr[Cpp_FixedIntervalNumberObserver]* thisptr
+
+cdef class NumberObserver:
+ cdef shared_ptr[Cpp_NumberObserver]* thisptr
+
+cdef class TimingNumberObserver:
+ cdef shared_ptr[Cpp_TimingNumberObserver]* thisptr
+
+cdef class FixedIntervalHDF5Observer:
+ cdef shared_ptr[Cpp_FixedIntervalHDF5Observer]* thisptr
+
+cdef class FixedIntervalCSVObserver:
+ cdef shared_ptr[Cpp_FixedIntervalCSVObserver]* thisptr
+
+cdef class CSVObserver:
+ cdef shared_ptr[Cpp_CSVObserver]* thisptr
+
+cdef class FixedIntervalTrajectoryObserver:
+ cdef shared_ptr[Cpp_FixedIntervalTrajectoryObserver]* thisptr
+
+cdef class TimingTrajectoryObserver:
+ cdef shared_ptr[Cpp_TimingTrajectoryObserver]* thisptr
+
+cdef class TimeoutObserver:
+ cdef shared_ptr[Cpp_TimeoutObserver]* thisptr
+
+cdef class FixedIntervalTrackingObserver:
+ cdef shared_ptr[Cpp_FixedIntervalTrackingObserver]* thisptr
+
+## Cpp_Shape
+# ecell4::Shape
+cdef extern from "ecell4/core/Shape.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Shape "ecell4::Shape":
+ bool is_inside(Cpp_Real3&)
+ Integer dimension()
+
+## Cpp_Complement
+# ecell4::Complement
+cdef extern from "ecell4/core/shape_operators.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Surface "ecell4::Surface":
+ Cpp_Surface()
+ Cpp_Surface(shared_ptr[Cpp_Shape]&)
+ Cpp_Surface(Cpp_Surface&)
+ Real is_inside(Cpp_Real3&)
+ Integer dimension()
+
+ cdef cppclass Cpp_Union "ecell4::Union":
+ Cpp_Union(shared_ptr[Cpp_Shape]&, shared_ptr[Cpp_Shape]&)
+ Cpp_Union(Cpp_Union&)
+ Real is_inside(Cpp_Real3&)
+ Integer dimension()
+ Cpp_Surface surface()
+
+ cdef cppclass Cpp_Complement "ecell4::Complement":
+ Cpp_Complement(shared_ptr[Cpp_Shape]&, shared_ptr[Cpp_Shape]&)
+ Cpp_Complement(Cpp_Complement&)
+ Real is_inside(Cpp_Real3&)
+ Integer dimension()
+ Cpp_Surface surface()
+
+ cdef cppclass Cpp_AffineTransformation "ecell4::AffineTransformation":
+ Cpp_AffineTransformation()
+ Cpp_AffineTransformation(shared_ptr[Cpp_Shape]&)
+ Cpp_AffineTransformation(Cpp_AffineTransformation&)
+ Real is_inside(Cpp_Real3&)
+ Integer dimension()
+ Cpp_Surface surface()
+ void translate(Cpp_Real3&)
+ void rescale(Cpp_Real3&)
+ void xroll(Real&)
+ void yroll(Real&)
+ void zroll(Real&)
+
+## Cpp_Sphere
+# ecell4::Sphere
+cdef extern from "ecell4/core/Sphere.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Sphere "ecell4::Sphere":
+ Cpp_Sphere()
+ Cpp_Sphere(Cpp_Real3&, Real)
+ Cpp_Sphere(Cpp_Sphere&)
+ Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Cpp_SphericalSurface surface()
+ Integer dimension()
+
+## Cpp_SphericalSurface
+# ecell4::SphericalSurface
+cdef extern from "ecell4/core/Sphere.hpp" namespace "ecell4":
+ cdef cppclass Cpp_SphericalSurface "ecell4::SphericalSurface":
+ Cpp_SphericalSurface()
+ Cpp_SphericalSurface(Cpp_Real3&, Real)
+ Cpp_SphericalSurface(Cpp_SphericalSurface&)
+ Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Cpp_Sphere inside()
+ Integer dimension()
+
+## Cpp_Cylinder
+# ecell4::Cylinder
+cdef extern from "ecell4/core/Cylinder.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Cylinder "ecell4::Cylinder":
+ Cpp_Cylinder()
+ Cpp_Cylinder(Cpp_Real3&, Real, Cpp_Real3&, Real)
+ Cpp_Cylinder(Cpp_Cylinder&)
+ Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Cpp_CylindricalSurface surface()
+ Integer dimension()
+
+## Cpp_CylindricalSurface
+# ecell4::CylindricalSurface
+cdef extern from "ecell4/core/Cylinder.hpp" namespace "ecell4":
+ cdef cppclass Cpp_CylindricalSurface "ecell4::CylindricalSurface":
+ Cpp_CylindricalSurface()
+ Cpp_CylindricalSurface(Cpp_Real3&, Real, Cpp_Real3&, Real)
+ Cpp_CylindricalSurface(Cpp_CylindricalSurface&)
+ Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Cpp_Cylinder inside()
+ Integer dimension()
+
+## Cpp_PlanarSurface
+# ecell4::PlanarSurface
+cdef extern from "ecell4/core/PlanarSurface.hpp" namespace "ecell4":
+ cdef cppclass Cpp_PlanarSurface "ecell4::PlanarSurface":
+ Cpp_PlanarSurface()
+ Cpp_PlanarSurface(Cpp_Real3&, Cpp_Real3&, Cpp_Real3&)
+ Cpp_PlanarSurface(Cpp_PlanarSurface)
+ # Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Integer dimension()
+
+## Cpp_Rod
+# ecell4::Rod
+cdef extern from "ecell4/core/Rod.hpp" namespace "ecell4":
+ cdef cppclass Cpp_Rod "ecell4::Rod":
+ Cpp_Rod()
+ #Cpp_Rod(Real, Real)
+ Cpp_Rod(Real, Real, Cpp_Real3&)
+ Cpp_Rod(Cpp_Rod&)
+ Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ void shift(Cpp_Real3&)
+ Cpp_RodSurface surface()
+ Integer dimension()
+ Cpp_Real3& origin()
+ Real length()
+ Real radius()
+
+## Cpp_RodSurface
+# ecell4::RodSurface
+cdef extern from "ecell4/core/Rod.hpp" namespace "ecell4":
+ cdef cppclass Cpp_RodSurface "ecell4::RodSurface":
+ Cpp_RodSurface()
+ #Cpp_RodSurface(Real, Real)
+ Cpp_RodSurface(Real, Real, Cpp_Real3&)
+ Cpp_RodSurface(Cpp_RodSurface)
+ Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Cpp_Real3& origin()
+ void shift(Cpp_Real3&)
+ Cpp_Rod inside()
+ Integer dimension()
+ Real length()
+ Real radius()
+
+## Cpp_AABB
+# ecell4::AABB
+cdef extern from "ecell4/core/AABB.hpp" namespace "ecell4":
+ cdef cppclass Cpp_AABB "ecell4::AABB":
+ Cpp_AABB()
+ Cpp_AABB(Cpp_Real3&, Cpp_Real3&)
+ Cpp_AABB(Cpp_AABB&)
+ Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Integer dimension()
+ Cpp_Real3 upper()
+ Cpp_Real3 lower()
+ Cpp_Surface surface()
+
+## Cpp_MeshSurface
+# ecell4::MeshSurface
+cdef extern from "ecell4/core/Mesh.hpp" namespace "ecell4":
+ cdef cppclass Cpp_MeshSurface "ecell4::MeshSurface":
+ Cpp_MeshSurface(string, Cpp_Real3)
+ Cpp_MeshSurface(Cpp_MeshSurface)
+ # Real distance(Cpp_Real3&)
+ Real is_inside(Cpp_Real3&)
+ Integer dimension()
+
+## Shape
+# a python wrapper for Cpp_Shape
+cdef class Shape:
+ cdef shared_ptr[Cpp_Shape]* thisptr
+
+## Sphere
+# a python wrapper for Cpp_Sphere
+cdef class Sphere:
+ cdef shared_ptr[Cpp_Sphere]* thisptr
+
+## SphericalSurface
+# a python wrapper for Cpp_SphericalSurface
+cdef class SphericalSurface:
+ cdef shared_ptr[Cpp_SphericalSurface]* thisptr
+
+## Cylinder
+# a python wrapper for Cpp_Cylinder
+cdef class Cylinder:
+ cdef shared_ptr[Cpp_Cylinder]* thisptr
+
+## CylindricalSurface
+# a python wrapper for Cpp_CylindricalSurface
+cdef class CylindricalSurface:
+ cdef shared_ptr[Cpp_CylindricalSurface]* thisptr
+
+## PlanarSurface
+# a python wrapper for Cpp_PlanarSurface
+cdef class PlanarSurface:
+ cdef shared_ptr[Cpp_PlanarSurface]* thisptr
+
+## Rod
+# a python wrapper for Cpp_Rod
+cdef class Rod:
+ cdef shared_ptr[Cpp_Rod]* thisptr
+
+## RodSurface
+# a python wrapper for Cpp_RodSurface
+cdef class RodSurface:
+ cdef shared_ptr[Cpp_RodSurface]* thisptr
+
+
+## MeshSurface
+# a python wrapper for Cpp_MeshSurface
+cdef class MeshSurface:
+ cdef shared_ptr[Cpp_MeshSurface]* thisptr
+
+## AABB
+# a python wrapper for Cpp_AABB
+cdef class AABB:
+ cdef shared_ptr[Cpp_AABB]* thisptr
+
+## Surface
+# a python wrapper for Cpp_Surface
+cdef class Surface:
+ cdef shared_ptr[Cpp_Surface]* thisptr
+
+## Union
+# a python wrapper for Cpp_Union
+cdef class Union:
+ cdef shared_ptr[Cpp_Union]* thisptr
+
+## Complement
+# a python wrapper for Cpp_Complement
+cdef class Complement:
+ cdef shared_ptr[Cpp_Complement]* thisptr
+
+## AffineTransformation
+# a python wrapper for Cpp_AffineTransformation
+cdef class AffineTransformation:
+ cdef shared_ptr[Cpp_AffineTransformation]* thisptr
+
+cdef Sphere Sphere_from_Cpp_Sphere(Cpp_Sphere* p)
+cdef SphericalSurface SphericalSurface_from_Cpp_SphericalSurface(Cpp_SphericalSurface* p)
+cdef Cylinder Cylinder_from_Cpp_Cylinder(Cpp_Cylinder* p)
+cdef CylindricalSurface CylindricalSurface_from_Cpp_CylindricalSurface(Cpp_CylindricalSurface* p)
+cdef AABB AABB_from_Cpp_AABB(Cpp_AABB* p)
diff --git a/python/lib/ecell4/core.pyx b/python/lib/ecell4/core.pyx
new file mode 100644
index 0000000..fa3f68b
--- /dev/null
+++ b/python/lib/ecell4/core.pyx
@@ -0,0 +1,99 @@
+from libcpp.string cimport string
+
+cdef string tostring(ustr):
+ if isinstance(ustr, unicode):
+ return <string>(ustr.encode('UTF-8'))
+ else:
+ return <string>(ustr)
+
+include "RandomNumberGenerator.pxi"
+include "UnitSpecies.pxi"
+include "Species.pxi"
+include "ReactionRule.pxi"
+include "Space.pxi"
+include "CompartmentSpace.pxi" #XXX
+include "ParticleSpace.pxi" #XXX
+include "Model.pxi"
+include "NetworkModel.pxi"
+include "NetfreeModel.pxi"
+include "Real3.pxi"
+include "Integer3.pxi"
+include "Particle.pxi"
+include "Voxel.pxi"
+include "observers.pxi"
+include "shapes.pxi"
+
+def length_sq(p):
+ """length_sq(p1) -> Real or Integer
+
+ Return a square of a Euclidean norm of the given vector.
+
+ """
+ if isinstance(p, Real3):
+ return real3_length_sq(<Real3>p)
+ elif isinstance(p, Integer3):
+ return integer3_length_sq(<Integer3>p)
+ else:
+ raise TypeError('Not implemented for this type')
+
+def length(p):
+ """length(p1) -> Real
+
+ Return a Euclidean norm of the given vector.
+ This is almost equivalent to call ``sqrt(length_sq(p1))``
+
+ """
+ if isinstance(p, Real3):
+ return real3_length(<Real3>p)
+ elif isinstance(p, Integer3):
+ return integer3_length(<Integer3>p)
+ else:
+ raise TypeError('Not implemented for this type')
+
+def dot_product(p1, p2):
+ """dot_product(p1, p2) -> Real or Integer
+
+ Return a dot product between two vectors
+
+ """
+ if isinstance(p1, Real3) and isinstance(p2, Real3):
+ return real3_dot_product(<Real3>p1, <Real3>p2)
+ elif isinstance(p1, Integer3) and isinstance(p2, Integer3):
+ return integer3_dot_product(<Integer3>p1, <Integer3>p2)
+ else:
+ raise TypeError('Not implemented for this type')
+
+from cython.operator cimport dereference as deref
+
+cdef shared_ptr[Cpp_Model] Cpp_Model_from_Model(m):
+ if isinstance(m, Model):
+ return (<Model>m).thisptr
+ elif isinstance(m, NetworkModel):
+ return <shared_ptr[Cpp_Model]>((<NetworkModel>m).thisptr)
+ elif isinstance(m, NetfreeModel):
+ return <shared_ptr[Cpp_Model]>((<NetfreeModel>m).thisptr)
+ else:
+ raise ValueError, ("a wrong argument was given [%s]." % (type(m))
+ + " the first argument must be Model, NetworkModel or NetfreeModel")
+
+cimport extras
+
+def load_version_information(filename):
+ """Return a version information of HDF5 as a string."""
+ cdef string cpp_filename = tostring(filename)
+ return extras.load_version_information(cpp_filename).decode('UTF-8')
+
+cimport functions
+
+def cbrt(Real x):
+ """cbrt(x) -> Real
+
+ Return a cubic root of the given value.
+
+ """
+ return functions.cbrt(x)
+
+cimport types
+
+N_A = types.N_A
+epsilon = types.epsilon
diff --git a/python/lib/ecell4/create_reaction_rule.pxd b/python/lib/ecell4/create_reaction_rule.pxd
new file mode 100644
index 0000000..2646026
--- /dev/null
+++ b/python/lib/ecell4/create_reaction_rule.pxd
@@ -0,0 +1,18 @@
+from types cimport Real
+from core cimport Cpp_Species, Cpp_ReactionRule
+
+
+## utility functions in Model.hpp
+# ecell4::Model
+cdef extern from "ecell4/core/Model.hpp" namespace "ecell4":
+ Cpp_ReactionRule create_degradation_reaction_rule(Cpp_Species&, Real)
+ Cpp_ReactionRule create_synthesis_reaction_rule(Cpp_Species&, Real)
+ Cpp_ReactionRule create_unimolecular_reaction_rule(
+ Cpp_Species&, Cpp_Species&, Real)
+ Cpp_ReactionRule create_binding_reaction_rule(
+ Cpp_Species&, Cpp_Species&, Cpp_Species&, Real)
+ Cpp_ReactionRule create_unbinding_reaction_rule(
+ Cpp_Species&, Cpp_Species&, Cpp_Species&, Real)
+ # Cpp_ReactionRule create_repulsive_reaction_rule(
+ # Cpp_Species&, Cpp_Species&)
+
diff --git a/python/lib/ecell4/datasource/__init__.py b/python/lib/ecell4/datasource/__init__.py
new file mode 100644
index 0000000..7ebdd6a
--- /dev/null
+++ b/python/lib/ecell4/datasource/__init__.py
@@ -0,0 +1,59 @@
+def print_descriptions(desc):
+ for i, entry in enumerate(desc):
+ if i > 0:
+ print()
+ for line in entry:
+ assert len(line) == 2 or len(line) == 3
+ if line[1] is None or line[1] == '':
+ continue
+ if len(line) == 2:
+ print('{0}: {1}'.format(*line))
+ else:
+ print('{0}{2}{1}'.format(*line))
+
+def __description(entity, collections):
+ desc = []
+
+ if collections is None or 'uniprot' in collections:
+ from . import uniprot
+ desc.extend(uniprot.description(entity))
+
+ if collections is None or 'pdb' in collections:
+ from . import pdb
+ desc.extend(pdb.description(entity))
+
+ if collections is None or 'pubmed' in collections:
+ from . import pubmed
+ desc.extend(pubmed.description(entity))
+
+ return desc
+
+def description(entity, collections=None):
+ from ecell4 import Species
+
+ if isinstance(collections, str):
+ collections = [collections]
+
+ if isinstance(entity, (str, Species)):
+ desc = __description(entity, collections)
+ else:
+ desc = []
+ for e in entity:
+ desc.extend(__description(e, collections))
+
+ print_descriptions(desc)
+
+def whereis(entity, collections=None):
+ if isinstance(collections, str):
+ collections = [collections]
+
+ desc = []
+
+ if collections is None or 'uniprot' in collections:
+ from . import uniprot
+ desc.extend(uniprot.whereis(entity))
+
+ print_descriptions(desc)
+
+
+__all__ = ['description', 'where']
diff --git a/python/lib/ecell4/datasource/biocyc.py b/python/lib/ecell4/datasource/biocyc.py
new file mode 100644
index 0000000..2bd5ae3
--- /dev/null
+++ b/python/lib/ecell4/datasource/biocyc.py
@@ -0,0 +1,167 @@
+import re
+
+try:
+ from urllib.request import Request, urlopen, HTTPError # Python3
+except ImportError:
+ from urllib2 import Request, urlopen, HTTPError # Python2
+
+from xml.dom import minidom
+import xml.dom
+
+
+def read_url(url):
+ f = urlopen(url)
+ content = f.read().decode('utf-8')
+ f.close()
+ try:
+ f = urlopen(url)
+ content = f.read().decode('utf-8')
+ f.close()
+ except IOError:
+ #XXX: say something here
+ content = None
+ return content
+
+class BioCycDataSource(object):
+
+ # URL = "http://websvc.biocyc.org/getxml?id={entity_id}"
+ URL = "http://websvc.biocyc.org/getxml?id={entity_id}&detail=low"
+
+ def __init__(self, entity=None):
+ if entity is not None:
+ entity_id = self.parse_entity(entity)
+ url = self.URL.format(entity_id=entity_id)
+ data = self.parse_ptools_xml(read_url(url))
+ assert len(data) == 1
+ self.data = data
+ else:
+ self.data = None
+
+ @classmethod
+ def parse_entity(cls, entity):
+ collection = 'biocyc'
+ idpttrn = r'[A-Z-0-9]+(?<!CHEBI)(\:)?[A-Za-z0-9+_.%-]+'
+ uri1 = r'http://identifiers.org/biocyc/(?P<id>{})'.format(idpttrn)
+ if isinstance(entity, str):
+ if re.match(r'^{}$'.format(idpttrn), entity) is not None:
+ return entity
+ mobj = re.match(uri1, entity)
+ if mobj is not None:
+ return mobj.group('id')
+ # mobj = re.match(uri2, entity)
+ # if mobj is not None:
+ # return mobj.group('id')
+ else:
+ import ecell4
+ if isinstance(entity, ecell4.Species) and entity.has_attribute(collection):
+ return cls.parse_entity(entity.get_attribute(collection))
+ return None #XXX: Error
+
+ @classmethod
+ def link(cls, entity):
+ entity_id = cls.parse_entity(entity)
+ assert entity_id is not None
+ return "http://identifiers.org/biocyc/{}".format(entity_id)
+
+ @classmethod
+ def __parse_ptools_xml(cls, node, tags=None, ignores=None, unique=False):
+ entries = []
+ for entry_node in node.childNodes:
+ entry = {}
+ if entry_node.nodeType != xml.dom.Node.ELEMENT_NODE:
+ continue
+ elif entry_node.tagName == 'coefficient':
+ entries[-1]['coefficient'] = entry_node.firstChild.data
+ continue
+ elif tags is None or entry_node.tagName in tags:
+ entry['type'] = entry_node.tagName
+ entry['frameid'] = entry_node.getAttribute('frameid')
+ entry['orgid'] = entry_node.getAttribute('orgid')
+
+ if entry_node.hasAttribute("class"):
+ value = entry_node.getAttribute("class")
+ if value == 'true':
+ entry["class"] = True
+ elif value == 'false':
+ entry["class"] = False
+ else:
+ raise ValueError("Unknown value for 'class' attribute was given [{}]".format(value))
+
+ for item in entry_node.childNodes:
+ if item.nodeType != xml.dom.Node.ELEMENT_NODE:
+ continue
+ elif item.tagName in ('common-name', ):
+ # item.getAttribute('datatype') == 'string':
+ assert item.tagName not in entry.keys()
+ value = item.firstChild.data.strip()
+ entry[item.tagName] = value
+ elif item.tagName in ('synonym', 'ec-number'):
+ # item.getAttribute('datatype') == 'string':
+ value = item.firstChild.data.strip()
+ if item.tagName not in entry.keys():
+ entry[item.tagName] = [value]
+ else:
+ entry[item.tagName].append(value)
+ elif item.tagName in ('component', 'component-of', 'parent', 'gene', 'left', 'right', 'enzyme', 'reaction', 'instance', 'product'):
+ if item.tagName not in entry.keys():
+ entry[item.tagName] = cls.__parse_ptools_xml(item)
+ else:
+ entry[item.tagName].extend(cls.__parse_ptools_xml(item))
+ elif item.tagName in ('catalyzes', 'enzymatic-reaction'):
+ if item.tagName not in entry.keys():
+ entry[item.tagName] = cls.__parse_ptools_xml(item, 'Enzymatic-Reaction')
+ else:
+ entry[item.tagName].extend(cls.__parse_ptools_xml(item, 'Enzymatic-Reaction'))
+ elif item.tagName == 'cml':
+ for subitem in item.childNodes:
+ if subitem.nodeType != xml.dom.Node.ELEMENT_NODE:
+ continue
+ elif subitem.tagName == 'molecule':
+ for subsubitem in subitem.childNodes:
+ if subsubitem.nodeType != xml.dom.Node.ELEMENT_NODE:
+ continue
+ elif subsubitem.tagName == 'formula':
+ assert 'formula' not in entry.keys()
+ entry['formula'] = subsubitem.getAttribute('concise')
+ elif subsubitem.tagName == 'float':
+ if 'float' not in entry.keys():
+ entry['float'] = [{'title': subsubitem.getAttribute('title'), 'units': subsubitem.getAttribute('units'), 'value': subsubitem.firstChild.data}]
+ else:
+ entry['float'].append({'title': subsubitem.getAttribute('title'), 'units': subsubitem.getAttribute('units'), 'value': subsubitem.firstChild.data})
+ elif subsubitem.tagName == 'string':
+ if 'string' not in entry.keys():
+ entry['string'] = [{'title': subsubitem.getAttribute('title'), 'value': subsubitem.firstChild.data}]
+ else:
+ entry['string'].append({'title': subsubitem.getAttribute('title'), 'value': subsubitem.firstChild.data})
+ elif ignores is not None and entry_node.tagName in ignores:
+ continue
+ else:
+ raise ValueError('Unknown tag name was given [{}].'.format(entry_node.tagName))
+ entries.append(entry)
+ if unique:
+ assert len(entries) == 1
+ return entries[0]
+ return entries
+
+ @classmethod
+ def parse_ptools_xml(cls, content):
+ doc = minidom.parseString(content)
+ return cls.__parse_ptools_xml(doc.firstChild, ('Protein', 'Compound', 'Reaction', 'Gene'), ('metadata', ))
+
+
+if __name__ == "__main__":
+ src = BioCycDataSource('ECOLI:GLUCOSE-1-PHOSPHAT-CPLX')
+ print(src.data)
+ src = BioCycDataSource('ECOLI:EG10597-MONOMER')
+ print(src.data)
+ src = BioCycDataSource('ECOLI:GLC-1-P')
+ print(src.data)
+ src = BioCycDataSource('ECOLI:Glucopyranose')
+ print(src.data)
+ src = BioCycDataSource('ECOLI:GLUCOSE-1-PHOSPHAT-RXN')
+ print(src.data)
+
+ src = BioCycDataSource('ECOCYC:EG10597-MONOMER') #XXX: "EcoCyc:EG10597-MONOMER" doesn't work.
+ print(src.data)
+ src = BioCycDataSource('ECOL316407:JW1164-MONOMER')
+ print(src.data)
diff --git a/python/lib/ecell4/datasource/biogrid.py b/python/lib/ecell4/datasource/biogrid.py
new file mode 100644
index 0000000..6a64d2a
--- /dev/null
+++ b/python/lib/ecell4/datasource/biogrid.py
@@ -0,0 +1,105 @@
+# coding: utf-8
+
+__author__ = "Keita Sasaki"
+
+import json
+
+try:
+ from urllib2 import Request, urlopen
+except ImportError:
+ from urllib.request import Request, urlopen
+
+
+class biogridDataSource(object):
+
+ histry = {}
+
+ def __init__(self, ACCESS_KEY):
+ self.ak = ACCESS_KEY
+
+ def query(self, ACCESS_POINT, geneList=[], organisms=[], cache=True):
+ options = ""
+ if geneList:
+ options += "&geneList={}".format("|".join(geneList))
+ if organisms:
+ options += "&taxid={}".format("|".join(organisms))
+
+ url = "http://webservice.thebiogrid.org/{AP}/?format=json&searchNames=true{OPTIONS}&accesskey={AK}".format(AP=ACCESS_POINT, OPTIONS=options, AK=self.ak)
+
+ if not cache or url not in self.histry.keys():
+ req = Request(url)
+ response = urlopen(req)
+ data = response.read().decode("utf-8")
+
+ if cache:
+ self.histry[url] = data
+
+ else:
+ data = self.histry[url]
+
+ return json.loads(data)
+
+ def organisms(self):
+ return self.query("organisms").values()
+
+ def orgmaker(self, org=[]):
+ organisms_reverse = dict(
+ [(value, key) for key, value in self.query("organisms").items()])
+ if org:
+ for i in range(len(org)):
+ if isinstance(org[i], int):
+ org[i] = str(org[i])
+ elif isinstance(org[i], str):
+ try:
+ org[i] = organisms_reverse[org[i]]
+ except KeyError:
+ pass
+ return org
+
+ def interactions(self, geneList=[], org=[]):
+ organisms = self.query("organisms")
+ org = self.orgmaker(org)
+
+ querydata = self.query("interactions", geneList, org).values()
+ returnData = []
+ for i in querydata:
+ if i["OFFICIAL_SYMBOL_A"] in geneList:
+ dataDict = {"symA": {"name": i["OFFICIAL_SYMBOL_A"],
+ "biogridID": i["BIOGRID_ID_A"],
+ "organism": {"name": organisms[str(i["ORGANISM_A"])], "id": i["ORGANISM_A"]}},
+ "symB": {"name": i["OFFICIAL_SYMBOL_B"],
+ "biogridID": i["BIOGRID_ID_B"],
+ "organism": {"name": organisms[str(i["ORGANISM_B"])], "id": i["ORGANISM_B"]}},
+ "pubmedID": i["PUBMED_ID"]
+ }
+ else:
+ dataDict = {"symA": {"name": i["OFFICIAL_SYMBOL_B"],
+ "biogridID": i["BIOGRID_ID_B"],
+ "organism": {"name": organisms[str(i["ORGANISM_B"])], "id": i["ORGANISM_B"]}},
+ "symB": {"name": i["OFFICIAL_SYMBOL_A"],
+ "biogridID": i["BIOGRID_ID_A"],
+ "organism": {"name": organisms[str(i["ORGANISM_A"])], "id": i["ORGANISM_A"]}},
+ "pubmedID": i["PUBMED_ID"]
+ }
+ returnData.append(dataDict)
+
+ return returnData
+
+ def interactor(self, geneList=[], org=[]):
+ """
+ Supposing geneList returns an unique item.
+ """
+ querydata = self.interactions(geneList, org)
+ returnData = {}
+ for i in querydata:
+ if not returnData.get(i["symB"]["name"]):
+ returnData[i["symB"]["name"]] = {"interactions": []}
+ returnData[i["symB"]["name"]]["interactions"].append(i)
+ return returnData
+
+
+if __name__ == "__main__":
+ ACCESSKEY = "YOUR_ACCESSKEY"
+ interactions = biogridDataSource(ACCESSKEY).interactions(["MDM2"], [9606])
+ interactor = biogridDataSource(ACCESSKEY).interactor(["MDM2"])
+ print(interactor.keys())
diff --git a/python/lib/ecell4/datasource/ecocyc.py b/python/lib/ecell4/datasource/ecocyc.py
new file mode 100644
index 0000000..824dd1c
--- /dev/null
+++ b/python/lib/ecell4/datasource/ecocyc.py
@@ -0,0 +1,44 @@
+import pythoncyc
+
+class EcocycDataSource(object):
+
+ def __init__(self):
+ self.pgdb = pythoncyc.select_organism('eco')
+
+if __name__ == '__main__':
+ from ecell4 import *
+ pgdb = EcocycDataSource().pgdb
+
+ with reaction_rules():
+ for p in pgdb.all_pathways():
+ for g in pgdb.genes_of_pathway(p):
+ for p in pgdb.all_products_of_gene(g):
+ ~_eval(g) > _eval(p) | 3
+
+ # for x in pgdb.reactions.instances:
+ # left = pgdb.get_slot_value(x['frameid'], 'Left')
+ # right = pgdb.get_slot_value(x['frameid'], 'Right')
+ # if left == None or right == None:
+ # print x['frameid']
+ # else:
+ # left = left.strip('|').strip()
+ # right = right.strip('|').strip()
+ # if "-" in left:
+ # left = left.replace("-", "__")
+ # if "-" in right:
+ # right = right.replace("-", "__")
+ # if "+" in left:
+ # left = left.replace("+", "__")
+ # if "+" in right:
+ # right = right.replace("+", "__")
+ # if re.search('^[0-9]', left):
+ # left = '__' + left
+ # if re.search('^[0-9]', right):
+ # right = '__' + right
+
+ # _eval(left) > _eval(right) | 10
+
+ m = get_model()
+ for s in m.list_species():
+ print(s.serial())
+
diff --git a/python/lib/ecell4/datasource/pdb.py b/python/lib/ecell4/datasource/pdb.py
new file mode 100644
index 0000000..9e9a055
--- /dev/null
+++ b/python/lib/ecell4/datasource/pdb.py
@@ -0,0 +1,111 @@
+import re
+
+from rdflib import Namespace
+from rdflib.namespace import DCTERMS, DC, RDFS
+
+try:
+ from . import rdf
+except SystemError:
+ import rdf
+
+from rdflib import Graph, Namespace
+
+def description(entity):
+ entity_id = PDBDataSource.parse_entity(entity)
+ if entity_id is not None:
+ entry = []
+ src = PDBDataSource(entity_id)
+ entry.append(("PDB", ', '.join(src.identifier()), ' - '))
+ entry.append(("Title", ', '.join(src.title())))
+ # desc.append("Protein: {}".format(', '.join(src.structured_name())))
+ src_gen = src.src_gen()
+ if len(src_gen) > 0:
+ entry.append(("Gene", src_gen[0]["gene"]))
+ entry.append(("Organism", "{} {}".format(src_gen[0]["scientific_name"], src_gen[0]["strain"])))
+ for url in src.see_also():
+ entry.append(("See Also", url))
+ entry.append(("URL", PDBDataSource.link(entity)))
+ return [entry]
+ return []
+
+class PDBDataSource(rdf.RDFDataSourceBase):
+
+ PDBo = Namespace("http://rdf.wwpdb.org/schema/pdbx-v40.owl#")
+ URL = "http://rdf.wwpdb.org/pdb/{entity_id}"
+
+ def __init__(self, entity=None, url=None, cache=True):
+ if url is not None:
+ rdf.RDFDataSourceBase.__init__(
+ self, url, cache)
+ elif entity is not None:
+ entity_id = self.parse_entity(entity)
+ if entity_id is not None:
+ rdf.RDFDataSourceBase.__init__(
+ self, self.URL.format(entity_id=entity_id), cache)
+ else:
+ rdf.RDFDataSourceBase.__init__(self, None, cache)
+ else:
+ rdf.RDFDataSourceBase.__init__(self, None, cache)
+
+ @classmethod
+ def parse_entity(cls, entity):
+ # http://www.ebi.ac.uk/miriam/main/collections/MIR:00000020
+ collection = 'pdb'
+ idpttrn = r'[0-9][A-Za-z0-9]{3}'
+ uri1 = r'http://rdf.wwpdb.org/pdb/(?P<id>{})'.format(idpttrn)
+ if isinstance(entity, str):
+ if re.match(r'^{}$'.format(idpttrn), entity) is not None:
+ return entity
+ mobj = re.match(uri1, entity)
+ if mobj is not None:
+ return mobj.group('id')
+ else:
+ import ecell4
+ if isinstance(entity, ecell4.Species) and entity.has_attribute(collection):
+ return cls.parse_entity(entity.get_attribute(collection))
+ return None #XXX: Error
+
+ @classmethod
+ def link(cls, entity):
+ entity_id = cls.parse_entity(entity)
+ assert entity_id is not None
+ return "http://rdf.wwpdb.org/pdb/{}".format(entity_id)
+
+ def identifier(self):
+ return [str(obj) for obj in self.graph.objects(predicate=DCTERMS.identifier)]
+
+ def title(self):
+ return [str(obj) for obj in self.graph.objects(predicate=DC.title)]
+
+ def see_also(self):
+ return [str(obj) for obj in self.graph.objects(predicate=RDFS.seeAlso)]
+
+ def src_gen(self):
+ retval = []
+ for obj in self.graph.objects(predicate=self.PDBo.has_entity_src_genCategory):
+ qres = rdf.RDFDataSourceBase(url=str(obj), cache=self.cache).query(
+ """prefix PDBo: <http://rdf.wwpdb.org/schema/pdbx-v40.owl#>
+ select ?entity_id ?scientific_name ?strain ?gene where
+ {{
+ ?s PDBo:has_entity_src_gen ?entity .
+ ?entity
+ PDBo:entity_src_gen.entity_id ?entity_id ;
+ PDBo:entity_src_gen.pdbx_gene_src_scientific_name ?scientific_name ;
+ PDBo:entity_src_gen.gene_src_strain ?strain ;
+ PDBo:entity_src_gen.pdbx_gene_src_gene ?gene .
+ }}
+ """)
+ for row in qres:
+ entity_id, scientific_name, strain, gene = [str(elem) for elem in row]
+ retval.append(
+ dict(entity_id=entity_id, scientific_name=scientific_name, strain=strain, gene=gene))
+ return retval
+
+
+if __name__ == "__main__":
+ print(PDBDataSource("3Q9L").identifier())
+ print(PDBDataSource("3Q9L").title())
+ print(PDBDataSource("3Q9L").see_also())
+ print(PDBDataSource("3Q9L").src_gen())
+
+ print(description("3Q9L"))
diff --git a/python/lib/ecell4/datasource/psicquic.py b/python/lib/ecell4/datasource/psicquic.py
new file mode 100644
index 0000000..533ed63
--- /dev/null
+++ b/python/lib/ecell4/datasource/psicquic.py
@@ -0,0 +1,487 @@
+import re
+import itertools
+
+try:
+ from urllib.request import Request, urlopen, HTTPError # Python3
+except ImportError:
+ from urllib2 import Request, urlopen, HTTPError # Python2
+
+from rdflib.namespace import RDF
+from rdflib import Namespace
+
+import xml.dom.minidom
+import logging
+logger = logging.getLogger(__name__)
+
+try:
+ from . import rdf
+ from . import uniprot
+except SystemError:
+ import rdf
+ import uniprot
+
+
+def read_url(url):
+ f = urlopen(url)
+ content = f.read().decode('utf-8')
+ f.close()
+ try:
+ f = urlopen(url)
+ content = f.read().decode('utf-8')
+ f.close()
+ except IOError:
+ #XXX: say something here
+ content = None
+ return content
+
+def get_active_services():
+ url = 'http://www.ebi.ac.uk/Tools/webservices/psicquic/registry/registry?action=ACTIVE&format=xml'
+ content = read_url(url)
+ dom = xml.dom.minidom.parseString(content)
+ services = []
+ for elem in dom.getElementsByTagName('service'):
+ name = elem.getElementsByTagName('name')[0].firstChild.data
+ restUrl = elem.getElementsByTagName('restUrl')[0].firstChild.data
+ services.append((name, restUrl))
+ return services
+
+class PSICQUICRDFDataSource(rdf.RDFDataSourceBase):
+
+ BIOPAX = Namespace("http://www.biopax.org/release/biopax-level3.owl#")
+
+ ACTIVE_SERVICES = dict(get_active_services())
+
+ def __init__(self, entity_id=None, cache=True, services=None):
+ rdf.RDFDataSourceBase.__init__(self, None, cache)
+ self.entity_id = entity_id
+
+ if services is None:
+ self.services = tuple(self.ACTIVE_SERVICES.keys())
+ elif isinstance(services, str):
+ if services in self.ACTIVE_SERVICES.keys():
+ self.services = [services]
+ else:
+ self.services = []
+ else:
+ self.services = [
+ name for name in services if name in self.ACTIVE_SERVICES.keys()]
+
+ def count(self, service_name):
+ if service_name not in self.ACTIVE_SERVICES.keys():
+ return None #XXX: Error?
+ return int(read_url("{:s}interactor/{:s}?format=count".format(self.ACTIVE_SERVICES[service_name], self.entity_id)))
+
+ def set_graph(self, service_name):
+ if self.entity_id is None:
+ return
+
+ self.url = "{:s}interactor/{:s}?format=rdf-xml".format(self.ACTIVE_SERVICES[service_name], self.entity_id)
+
+ if self.cache and self.url in self.GRAPH.keys():
+ self.graph = self.fetch(self.url, self.cache)
+ return
+
+ cnt = self.count(service_name)
+ # print(service_name, self.url, cnt)
+
+ if cnt == 0:
+ if self.cache:
+ self.GRAPH[self.url] = None
+ self.graph = None
+ else:
+ try:
+ self.graph = self.fetch(self.url, self.cache)
+ except HTTPError as e:
+ if e.code in (500, 406, 400, 200):
+ if e.code == 500:
+ msg = "HTTP Error {:d}: Internal server error".format(e.code)
+ elif e.code == 406:
+ msg = "HTTP Error {:d}: Format not supported".format(e.code)
+ elif e.code == 400:
+ msg = "HTTP Error {:d}: Too many results for exporting in XML, Biopax and RDF".format(e.code)
+ elif e.code == 200:
+ msg = "HTTP Error {:d}: Not an error. Request is OK".format(e.code)
+ else:
+ msg = e.reason()
+ if self.cache:
+ self.GRAPH[self.url] = None
+ self.graph = None
+ # print(msg)
+ else:
+ raise e
+
+ def subjects(self, key):
+ retval = []
+ for name in self.services:
+ self.set_graph(name)
+ if self.graph is None:
+ continue
+ retval.extend(
+ [str(sub) for sub in self.graph.subjects(RDF.type, self.BIOPAX[key])])
+ return retval
+
+ def proteins(self):
+ return tuple(set(self.subjects("ProteinReference"))) #XXX: The return value includes entity_id itself.
+
+ def small_molecules(self):
+ return tuple(set(self.subjects("SmallMoleculeReference")))
+
+ def interactors(self):
+ return tuple(set(self.protein() + self.small_molecule()))
+
+ def interactions(self):
+ self.graph.query(
+ """prefix biopax: <http://www.biopax.org/release/biopax-level3.owl#>
+ search ?s where
+ {{
+ ?s
+ rdf:type biopax:MolecularInteraction ;
+ biopax:evidence ?o .
+ ?o
+ rdf:type biopax:Evidence ;
+
+ }}
+ """)
+ return tuple(set(self.subjects("MolecularInteraction")))
+
+def parse_psimitab_fields(column, remove=False):
+ if column is None or column == '-':
+ return []
+
+ # print(column)
+ elem = r"(?P<{0}_quote>\")?(?P<{0}>(?({0}_quote)([^\"]|((?<=\\)\"))|([^()\"|\t:]|((?<=\\)\")))*)(?({0}_quote)\")"
+ rexp = re.compile(r"({}\:{}(\({}\))?)([|]|$)".format(
+ elem.format('xref'), elem.format('value'), elem.format('description')))
+
+ keys = ('xref', 'value', 'description')
+ start = 0
+ retval = []
+ for mobj in rexp.finditer(column):
+ # assert mobj.start() == start
+ if mobj.start() != start:
+ logging.error('An invalid line was given ["{}" matches "{}"]'.format(column, mobj.group(0)))
+ return []
+ start = mobj.end()
+ groupdict = mobj.groupdict()
+ tmp = {}
+ for key in keys:
+ if groupdict[key] is not None:
+ # tmp[key] = re.sub(r"(?<!\\)\\\"", '\"', groupdict[key])
+ tmp[key] = re.sub(r"\\\"", '\"', groupdict[key])
+ elif not remove:
+ tmp[key] = None
+ retval.append(tmp)
+ return retval
+
+def parse_psimitab(content, fmt='tab27'):
+ """https://code.google.com/archive/p/psimi/wikis/PsimiTab27Format.wiki
+ """
+ columns = [
+ 'Unique identifier for interactor A',
+ 'Unique identifier for interactor B',
+ 'Alternative identifier for interactor A',
+ 'Alternative identifier for interactor B',
+ 'Aliases for A',
+ 'Aliases for B',
+ 'Interaction detection methods',
+ 'First author',
+ 'Identifier of the publication',
+ 'NCBI Taxonomy identifier for interactor A',
+ 'NCBI Taxonomy identifier for interactor B',
+ 'Interaction types',
+ 'Source databases',
+ 'Interaction identifier(s)',
+ 'Confidence score']
+ columns += [
+ 'Complex expansion',
+ 'Biological role A', 'Biological role B',
+ 'Experimental role A', 'Experimental role B',
+ 'Interactor type A', 'Interactor type B',
+ 'Xref for interactor A', 'Xref for interactor B',
+ 'Xref for the interaction',
+ 'Annotaions for interactor A', 'Annotations for interactor B',
+ 'Annotations for the interaction',
+ 'NCBI Taxonomy identifier for the host organism',
+ 'Prameters of the interaction',
+ 'Creaction date', 'Update date',
+ 'Checksum for the interactor A', 'Checksum for the interactor B',
+ 'Checksum for the interaction',
+ 'negative',
+ 'Feature(s) for interactor A', 'Feature(s) for interactor B',
+ 'Stoichiometry for interactor A', 'Stoichiometroy for interactor B',
+ 'Participant identification method for interactor A',
+ 'Participant identification method for interactor B'
+ ]
+ if fmt == 'tab25':
+ columns = columns[: 15]
+
+ rexp = re.compile(r"(?P<fields>((\"([^\"]|((?<=\\)\"))*\")|([^\t\"])|((?<=\\)\"))+)(\t|$)")
+
+ retval = []
+ for line in content.split('\n'):
+ line = line.strip()
+ if line == '' or line[0] == '#':
+ continue
+
+ start = 0
+ tmp = []
+ for mobj in rexp.finditer(line):
+ if mobj.start() != start:
+ print(repr(line))
+ assert mobj.start() == start
+ start = mobj.end()
+ tmp.append(mobj.group('fields'))
+ assert len(tmp) == len(columns)
+ retval.append(dict(zip(columns, tmp)))
+ return retval
+
+class PSICQUICPsimiTabDataSource(object):
+
+ DATA = {}
+ ACTIVE_SERVICES = dict(get_active_services())
+
+ def __init__(self, entity=None, cache=True, services=None):
+ self.fmt = 'tab25'
+ self.entity_id = self.parse_entity(entity)
+ self.cache = cache
+
+ if services is None:
+ self.services = tuple(self.ACTIVE_SERVICES.keys())
+ elif isinstance(services, str):
+ if services in self.ACTIVE_SERVICES.keys():
+ self.services = [services]
+ else:
+ self.services = []
+ else:
+ self.services = [
+ name for name in services if name in self.ACTIVE_SERVICES.keys()]
+
+ @classmethod
+ def parse_entity(cls, entity):
+ return uniprot.UniProtDataSource.parse_entity(entity)
+
+ def count(self, service_name):
+ if service_name not in self.ACTIVE_SERVICES.keys():
+ return None #XXX: Error?
+ return int(read_url("{:s}interactor/{:s}?format=count".format(self.ACTIVE_SERVICES[service_name], self.entity_id)))
+
+ def set_data(self, service_name):
+ if self.entity_id is None:
+ return
+
+ self.url = "{:s}interactor/{:s}?format={:s}".format(self.ACTIVE_SERVICES[service_name], self.entity_id, self.fmt)
+
+ if self.cache and self.url in self.DATA.keys():
+ self.data = self.fetch(self.url, self.cache)
+ return
+
+ cnt = self.count(service_name)
+ logger.info("{} <{}> contains {} interactions.".format(service_name, self.url, cnt))
+
+ if cnt == 0:
+ if self.cache:
+ self.DATA[self.url] = None
+ self.data = None
+ else:
+ try:
+ self.data = self.fetch(self.url, self.cache)
+ except HTTPError as e:
+ if e.code in (500, 406, 400, 200):
+ if e.code == 500:
+ msg = "HTTP Error {:d}: Internal server error".format(e.code)
+ elif e.code == 406:
+ msg = "HTTP Error {:d}: Format not supported".format(e.code)
+ elif e.code == 400:
+ msg = "HTTP Error {:d}: Too many results for exporting in XML, Biopax and RDF".format(e.code)
+ elif e.code == 200:
+ msg = "HTTP Error {:d}: Not an error. Request is OK".format(e.code)
+ else:
+ msg = e.reason()
+ if self.cache:
+ self.DATA[self.url] = None
+ self.data = None
+ logger.warning("{} returns {}.".format(service_name, msg))
+ # print(msg)
+ else:
+ raise e
+
+ if self.data is not None:
+ logger.debug('{} provides {} interactions.'.format(service_name, len(self.data)))
+ else:
+ logger.debug('{} provides no interaction.')
+
+ def fetch(self, url, cache=False):
+ if not cache or url not in self.DATA.keys():
+ data = parse_psimitab(read_url(url), self.fmt)
+ # try:
+ # data = parse_psimitab(read_url(url), self.fmt)
+ # except AssertionError as e:
+ # print('AssertionError')
+ # data = None
+ if cache:
+ self.DATA[url] = data
+ else:
+ data = self.DATA[url]
+ return data
+
+ def getiter(self):
+ for name in self.services:
+ self.set_data(name)
+ if self.data is None:
+ continue
+ for data in self.data:
+ yield (name, data)
+
+ def getvalues(self, key):
+ for name, data in self.getiter():
+ if key in data.keys():
+ yield data[key]
+
+ @classmethod
+ def selectone(cls, entry, xref='uniprotkb'):
+ identifiers = [obj['value'] for obj in entry['identifiers']
+ if obj['xref'] == xref]
+ if len(identifiers) == 1:
+ return identifiers[0]
+ alternatives = [obj['value'] for obj in entry['alternatives']
+ if obj['xref'] == xref]
+ if len(alternatives) == 1:
+ return alternatives[0]
+ aliases = [obj['value'] for obj in entry['aliases']
+ if obj['xref'] == xref]
+ if len(aliases) == 1:
+ return aliases[0]
+ return None
+
+ @classmethod
+ def findone(cls, entry, value, xref='uniprotkb'):
+ return any([(obj.get('xref') == xref and obj.get('value') == value) for obj in itertools.chain(entry['identifiers'], entry['alternatives'], entry['aliases'])])
+
+ def interactors(self):
+ retval = {}
+ for entry in self.interactions():
+ partner = entry['B']
+ entity = self.selectone(partner)
+ if entity is None:
+ continue
+ value = uniprot.UniProtDataSource.link(entity)
+ if value in retval.keys():
+ retval[value].append(entry)
+ else:
+ retval[value] = [entry]
+ return tuple(retval.keys())
+
+ @classmethod
+ def get_uri(self, field):
+ if 'xref' not in field.keys() or 'value' not in field.keys():
+ return None
+ elif field['xref'] is None or field['value'] is None:
+ return None
+
+ xref, value = field['xref'], field['value']
+ if xref == 'pubmed':
+ try:
+ from .pubmed import PubMedDataSource
+ except SystemError:
+ from pubmed import PubMedDataSource
+
+ if PubMedDataSource.parse_entity(value) is None:
+ return None
+ return PubMedDataSource.link(value)
+ elif xref in ('imex', 'mint', 'doi'):
+ return "http://identifiers.org/{}/{}".format(xref, value)
+
+ logging.error("An unknown field was given [{}]".format(repr(field)))
+ return None
+
+ def interactions(self, partner=None):
+ if partner is not None:
+ partner = self.parse_entity(partner)
+ if partner is None:
+ raise ValueError('Unknown partner [{}] was given.'.format(repr(partner)))
+
+ remove = True
+ retval = []
+ for service, data in self.getiter():
+ entry = {
+ 'service': service,
+ 'databases': parse_psimitab_fields(data['Source databases'], remove),
+ 'identifiers': parse_psimitab_fields(data['Interaction identifier(s)'], remove),
+ 'scores': parse_psimitab_fields(data['Confidence score'], remove),
+ 'types': parse_psimitab_fields(data['Interaction types'], remove),
+ 'methods': parse_psimitab_fields(data['Interaction detection methods'], remove),
+ }
+
+ entry['publications'] = []
+ for field in parse_psimitab_fields(data['Identifier of the publication'], remove):
+ uri = self.get_uri(field)
+ if uri is None:
+ continue
+ entry['publications'].append(uri)
+
+ interactor1 = {
+ 'identifiers': parse_psimitab_fields(data['Unique identifier for interactor A'], remove),
+ 'alternatives': parse_psimitab_fields(data['Alternative identifier for interactor A'], remove),
+ 'aliases': parse_psimitab_fields(data['Aliases for A'], remove),
+ 'taxons': parse_psimitab_fields(data['NCBI Taxonomy identifier for interactor A'], remove)
+ }
+ interactor2 = {
+ 'identifiers': parse_psimitab_fields(data['Unique identifier for interactor B'], remove),
+ 'alternatives': parse_psimitab_fields(data['Alternative identifier for interactor B'], remove),
+ 'aliases': parse_psimitab_fields(data['Aliases for B'], remove),
+ 'taxons': parse_psimitab_fields(data['NCBI Taxonomy identifier for interactor B'], remove)
+ }
+
+ if not self.findone(interactor1, self.entity_id):
+ if not self.findone(interactor2, self.entity_id):
+ print(self.entity_id, interactor1)
+ print(self.entity_id, interactor2)
+ assert self.findone(interactor2, self.entity_id)
+ interactor1, interactor2 = interactor2, interactor1
+
+ if partner is not None and not self.findone(interactor2, partner):
+ continue
+
+ entry['A'] = interactor1
+ entry['B'] = interactor2
+ retval.append(entry)
+ return retval
+
+# PSICQUICDataSource = PSICQUICRDFDataSource
+PSICQUICDataSource = PSICQUICPsimiTabDataSource
+
+
+if __name__ == "__main__":
+ # print(get_active_services())
+
+ services = None
+ # services = "DIP"
+ # services = "IntAct"
+ # datasource = PSICQUICPsimiTabDataSource
+ # datasource = PSICQUICRDFDataSource
+ datasource = PSICQUICDataSource
+
+ # res = datasource("P0AEZ3", services=services).proteins()
+ # print(res, len(res))
+ # res = datasource("P0AEZ3", services=services).small_molecules()
+ # print(res, len(res))
+ # res = datasource("P0AEZ3", services=services).interactors()
+ # print(res, len(res))
+ # res = datasource("P0AEZ3", services=services).interactions()
+ # print(res, len(res))
+
+ # print(parse_psimitab_column('psi-mi:"MI:0000"(a cv term)'))
+ # print(parse_psimitab_column('psi-mi:"MI:0000"("I can now use braces ()()() or pipes ||| here and ::colons::")'))
+ # print(parse_psimitab_column('uniprotkb:P12345(a \\"nice\\" protein)'))
+ # print(parse_psimitab_column('uniprotkb:P12345("a \\"nice\\" protein")'))
+ # print(parse_psimitab_column('psi-mi:"MI:0000"("I can now use braces ()()() or pipes ||| here and ::colons::")|psi-mi:"MI:0000"(a cv term)'))
+ # print(parse_psimitab_column('psi-mi:ch10_ecoli(display_long)|uniprotkb:groS(gene name)|psi-mi:groS(display_short)|uniprotkb:groES(gene name synonym)|uniprotkb:mopB(gene name synonym)|uniprotkb:b4142(locus name)|uniprotkb:JW4102(locus name)|uniprotkb:Protein Cpn10(gene name synonym)|uniprotkb:GroES protein(gene name synonym)'))
+
+ # print(parse_psimitab('psi-mi:"MI:0000"("I can now use tab \t here")\t-'))
+ # print(parse_psimitab('dip:"DIP-35946N"\tdip:"DIP-35946N"\tuniprotkb:"P0AEZ3"\tuniprotkb:"P0AEZ3"\tDIP:"minD"("synonym")|DIP:"Septum site-determining protein minD"("synonym")\tDIP:"minD"("synonym")|DIP:"Septum site-determining protein minD"("synonym")\tpsi-mi:"MI:0018"("two hybrid")\t-\tpubmed:"17242352"(identity)|imex:"IM-22717-2"(imex-primary)\ttaxid:83333("Escherichia coli K12")\ttaxid:83333("Escherichia coli K12")\tpsi-mi:"MI:0915"("physical association")\tpsi-mi:"MI:0465"("DIP" [...]
+
+ # print(datasource("P0AEZ3", services="IntAct").interactions())
+ # print(tuple(datasource("P0AEZ3", services="IntAct").interactors().keys()))
+
+ print(datasource("P0AEZ3").interactions())
+ print(datasource("P28482").interactions())
diff --git a/python/lib/ecell4/datasource/pubmed.py b/python/lib/ecell4/datasource/pubmed.py
new file mode 100644
index 0000000..3c6abab
--- /dev/null
+++ b/python/lib/ecell4/datasource/pubmed.py
@@ -0,0 +1,99 @@
+import re
+
+try:
+ from urllib.request import Request, urlopen, HTTPError # Python3
+except ImportError:
+ from urllib2 import Request, urlopen, HTTPError # Python2
+
+from xml.dom import minidom
+
+
+def read_url(url):
+ f = urlopen(url)
+ content = f.read().decode('utf-8')
+ f.close()
+ try:
+ f = urlopen(url)
+ content = f.read().decode('utf-8')
+ f.close()
+ except IOError:
+ #XXX: say something here
+ content = None
+ return content
+
+def description(entity):
+ entity_id = PubMedDataSource.parse_entity(entity)
+ if entity_id is not None:
+ entry = []
+ src = PubMedDataSource(entity)
+ entry.append(('PubMed', '{}'.format(entity_id), ' - '))
+ entry.append(('Title', src.data['Title']))
+ entry.append(('Author(s)', ', '.join(src.data['AuthorList'])))
+ entry.append(('Source', src.data['Source']))
+ entry.append(('SO', src.data['SO']))
+ entry.append(('URL', src.link(entity_id)))
+ return [entry]
+
+ return []
+
+class PubMedDataSource(object):
+
+ def __init__(self, entity=None):
+ self.entity = entity
+
+ if entity is not None:
+ entity_id = self.parse_entity(entity)
+ url = "https://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?db=pubmed&id={}".format(entity_id)
+ data = self.parse_esummary(read_url(url))
+ assert len(data) == 1
+ self.data = data[0]
+ else:
+ self.data = None
+
+ @classmethod
+ def parse_entity(cls, entity):
+ # http://www.ebi.ac.uk/miriam/main/collections/MIR:00000015
+ collection = 'pubmed'
+ idpttrn = r'\d+'
+ uri1 = r'https://www.ncbi.nlm.nih.gov/pubmed/(?P<id>{})'.format(idpttrn)
+ uri2 = r'http://identifiers.org/pubmed/(?P<id>{})'.format(idpttrn)
+ if isinstance(entity, str):
+ if re.match(r'^{}$'.format(idpttrn), entity) is not None:
+ return entity
+ mobj = re.match(uri1, entity)
+ if mobj is not None:
+ return mobj.group('id')
+ mobj = re.match(uri2, entity)
+ if mobj is not None:
+ return mobj.group('id')
+ else:
+ import ecell4
+ if isinstance(entity, ecell4.Species) and entity.has_attribute(collection):
+ return cls.parse_entity(entity.get_attribute(collection))
+ return None #XXX: Error
+
+ @classmethod
+ def link(cls, entity):
+ entity_id = cls.parse_entity(entity)
+ assert entity_id is not None
+ return 'https://www.ncbi.nlm.nih.gov/pubmed/{}'.format(entity_id)
+
+ @classmethod
+ def parse_esummary(cls, esummary):
+ retval = []
+ doc = minidom.parseString(esummary)
+ for entry_node in doc.getElementsByTagName('DocSum'):
+ entry = {}
+ entry['ID'] = entry_node.getElementsByTagName('Id')[0].firstChild.data
+ for item in entry_node.getElementsByTagName('Item'):
+ name = item.getAttribute('Name')
+ if name in ('Title', 'Volume', 'Issue', 'Pages', 'Source', 'PubDate', 'SO'):
+ entry[name] = item.firstChild.data
+ elif name == 'AuthorList':
+ entry['AuthorList'] = [author.firstChild.data for author in item.getElementsByTagName('Item') if author.getAttribute('Name') == 'Author']
+ retval.append(entry)
+ return retval
+
+
+if __name__ == "__main__":
+ print(description("8752322"))
diff --git a/python/lib/ecell4/datasource/rdf.py b/python/lib/ecell4/datasource/rdf.py
new file mode 100644
index 0000000..6dd715d
--- /dev/null
+++ b/python/lib/ecell4/datasource/rdf.py
@@ -0,0 +1,42 @@
+from rdflib import Graph, Namespace
+from rdflib.namespace import RDF, RDFS, SKOS, DCTERMS, DC
+from rdflib.term import URIRef
+
+
+class RDFDataSourceBase(object):
+
+ GRAPH = {}
+
+ def __init__(self, url=None, cache=True):
+ self.url = url
+ self.cache = cache
+
+ if self.url is not None:
+ self.graph = self.fetch(self.url, self.cache)
+
+ def fetch(self, url, cache=False):
+ if not cache or url not in self.GRAPH.keys():
+ graph = Graph()
+ graph.parse(url, format="xml")
+ if cache:
+ self.GRAPH[url] = graph
+ else:
+ graph = self.GRAPH[url]
+ return graph
+
+ def query(self, sparql):
+ qres = self.graph.query(sparql)
+ for row in qres:
+ yield row
+
+ def objects(self, obj, pred):
+ qres = self.query(
+ """select ?o where
+ {{
+ ?s
+ rdf:type <{:s}>;
+ <{:s}> ?o.
+ }}
+ """.format(obj, pred))
+ for row in qres:
+ yield row[0]
diff --git a/python/lib/ecell4/datasource/sbml.py b/python/lib/ecell4/datasource/sbml.py
new file mode 100644
index 0000000..347ed55
--- /dev/null
+++ b/python/lib/ecell4/datasource/sbml.py
@@ -0,0 +1,198 @@
+import libsbml
+
+try:
+ from urllib2 import Request, urlopen
+except ImportError:
+ from urllib.request import Request, urlopen
+
+class LambdaFunction(object):
+
+ def __init__(self, args, formula, evalfunc):
+ self.args = args
+ self.formula = formula
+ self.evalfunc = evalfunc
+
+ def __call__(self, *args):
+ return self.evalfunc(self.formula, dict(zip(self.args, args)))
+
+class SBMLDataSource(object):
+
+ def __init__(self, filename=None):
+ if filename is not None:
+ self.read(filename)
+
+ def function_definitions(self, evalfunc=None, kwargs={}):
+ for func in self.model.function_definitions:
+ args = [func.getArgument(i).getName() for i in range(func.getNumArguments())]
+ formula = libsbml.formulaToString(func.getBody())
+ if evalfunc is None:
+ yield (func.id, (args, formula))
+ else:
+ yield (func.id, LambdaFunction(args, formula, evalfunc))
+
+ def read(self, filename):
+ self.data = libsbml.SBMLReader().readSBML(filename)
+ self.model = self.data.getModel()
+
+ def read_from_string(self, xml):
+ try:
+ if isinstance(xml, unicode):
+ xml = xml.encode('utf-8')
+ except NameError:
+ pass # Python3
+ self.data = libsbml.SBMLReader().readSBMLFromString(xml)
+ self.model = self.data.getModel()
+
+ def initial_amounts(self):
+ for sp in self.model.species:
+ if sp.isSetInitialAmount():
+ yield (sp.id, sp.initial_amount)
+
+ def initial_concentration(self):
+ for sp in self.model.species:
+ if sp.isSetInitialConcentration():
+ yield (sp.id, sp.initial_concentration)
+
+ def compartments(self):
+ for comp in self.model.compartments:
+ yield (comp.id, comp.volume)
+
+ def parameters(self):
+ for p in self.model.parameters:
+ yield (p.id, p.value)
+
+ def constants(self):
+ for sp in self.model.species:
+ if sp.getConstant():
+ yield (sp.id)
+
+ def assignment_rules(self, evalfunc=None, kwargs={}):
+ for rule in self.model.rules:
+ if rule.isAssignment():
+ if evalfunc is None:
+ yield (rule.variable, rule.formula)
+ else:
+ #XXX: Why not evaluate variable?
+ yield (rule.variable, evalfunc(rule.formula, kwargs))
+
+ def reactions(self, evalfunc=None, kwargs={}):
+ for r in self.model.reactions:
+ reactants = [(reactant.species, reactant.stoichiometry)
+ for reactant in r.reactants]
+ products = [(product.species, product.stoichiometry)
+ for product in r.products]
+
+ formula = r.getKineticLaw().formula
+ params = dict((p.id, p.value) for p in r.getKineticLaw().parameters)
+
+ if evalfunc is None:
+ yield (reactants, products, formula, params)
+ else:
+ params.update(kwargs)
+ yield (sum((evalfunc(sp, params) * coef for sp, coef in reactants), evalfunc('~EmptySet')),
+ sum((evalfunc(sp, params) * coef for sp, coef in products), evalfunc('~EmptySet')),
+ evalfunc(formula, params))
+
+class BioModelsDataSource(SBMLDataSource):
+
+ URL = "https://www.ebi.ac.uk/biomodels-main/download?mid={mid}"
+ XML = {}
+
+ def __init__(self, mid, cache=True):
+ SBMLDataSource.__init__(self)
+
+ if not cache or mid not in self.XML.keys():
+ url = self.URL.format(mid=mid)
+ req = Request(url)
+ response = urlopen(req)
+ xml = response.read().decode('utf-8')
+ if cache:
+ self.XML[mid] = xml
+ else:
+ xml = self.XML[mid]
+
+ #import pdb; pdb.set_trace()
+ self.read_from_string(xml)
+
+# from bs4 import BeautifulSoup
+# import requests
+#
+# def biomodels(biomodels_id):
+# xml_soup = BeautifulSoup(requests.get("https://www.ebi.ac.uk/biomodels-main/download?mid=" + biomodels_id).content, 'xml')
+# reactions = xml_soup.listOfReactions.find_all('reaction')
+# rpks = []
+# for r in reactions:
+# rpk = []
+# reactant = r.listOfReactants.find('speciesReference')['species']
+# product = r.listOfProducts.find('speciesReference')['species']
+# kinetics = {}
+# for k in r.listOfParameters.find_all('parameter'):
+# kinetics[k['id']] = k['value']
+# rpks.append([reactant, product, kinetics])
+# return rpks
+
+
+if __name__ == '__main__':
+ import sys
+
+ from ecell4 import *
+ biomodels = BioModelsDataSource
+
+ mid = 'BIOMD0000000005'
+
+ y0 = dict(biomodels(mid).initial_amounts())
+ print(y0)
+
+ params = dict(biomodels(mid).parameters())
+ params.update(biomodels(mid).compartments())
+ print(params)
+
+
+ with reaction_rules():
+ params['EmptySet'] = ~EmptySet #XXX: Just ignore EmptySet
+ params.update(dict(biomodels(mid).assignment_rules(_eval, params)))
+ params.update(dict(biomodels(mid).function_definitions(_eval, params)))
+
+ for reactants, products, formula in biomodels(mid).reactions(_eval, params):
+ reactants > products | formula
+
+ m = get_model()
+ print([rr.as_string() for rr in m.reaction_rules()])
+
+ print(run_simulation(100, model=m, y0=y0, return_type='array'))
+
+ # sbml = SBMLDataSource
+ # for reactants, products, formula, parameters in sbml(filename).reactions():
+
+ # filename = sys.argv[1]
+
+ # y0 = dict(sbml(filename).initial_amounts())
+ # # y0.update(dict(sbml(filename).compartments()))
+ # print(y0)
+
+ # params = dict(sbml(filename).parameters())
+ # params.update(dict(sbml(filename).compartments()))
+ # params['compartment'] = 1.0
+ # print(params)
+
+ # with reaction_rules():
+ # # params.update(dict((var, _eval(formula)) for var, formula in sbml(filename).assignment_rules()))
+ # print(dict((var, _eval(formula)) for var, formula in sbml(filename).assignment_rules()))
+
+ # for reactants, products, formula, parameters in sbml(filename).reactions():
+ # parameters.update(params)
+
+ # (sum((_eval(sp) * coef for sp, coef in reactants), ~EmptySet)
+ # > sum((_eval(sp) * coef for sp, coef in products), ~EmptySet) | _eval(formula, parameters))
+
+ # # _sum(reactants) > _sum(products) | _eval(formula, params)
+ # # _sum(_mul(reactants, reactant_coefficients)) > _sum(_mul(products, product_coefficients)) | _eval(formula, params)
+
+ # m = get_model()
+ # print([rr.as_string() for rr in m.reaction_rules()])
+
+ # run_simulation(60, model=m, y0=y0, opt_kwargs={'legend': False})
+ # # w = run_simulation(0.0032, model=m, y0=y0, species_list=['x1'], return_type='world')
+ # # y0 = dict((sp.serial(), w.get_value(sp)) for sp in w.list_species())
+ # # y0['k5'] = 1.55
+ # # run_simulation(0.1, model=m, y0=y0, species_list=['x1'])
diff --git a/python/lib/ecell4/datasource/sparql.py b/python/lib/ecell4/datasource/sparql.py
new file mode 100644
index 0000000..ced0c8a
--- /dev/null
+++ b/python/lib/ecell4/datasource/sparql.py
@@ -0,0 +1,105 @@
+from SPARQLWrapper import SPARQLWrapper, JSON
+from collections import defaultdict
+
+class ReactomeDataSource(object):
+ def __init__(self):
+ self.sparql = SPARQLWrapper("https://www.ebi.ac.uk/rdf/services/reactome/sparql")
+
+ def create_reactions(self, taxon, model):
+ self.sparql.setQuery("""
+
+PREFIX rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
+PREFIX rdfs: <http://www.w3.org/2000/01/rdf-schema#>
+PREFIX owl: <http://www.w3.org/2002/07/owl#>
+PREFIX xsd: <http://www.w3.org/2001/XMLSchema#>
+PREFIX dc: <http://purl.org/dc/elements/1.1/>
+PREFIX dcterms: <http://purl.org/dc/terms/>
+PREFIX foaf: <http://xmlns.com/foaf/0.1/>
+PREFIX skos: <http://www.w3.org/2004/02/skos/core#>
+PREFIX biopax3: <http://www.biopax.org/release/biopax-level3.owl#>
+
+SELECT DISTINCT ?pathway ?pathwayname ?rea ?lid ?rid
+WHERE
+{
+ ?pathway rdf:type biopax3:Pathway .
+ ?pathway biopax3:displayName ?pathwayname .
+ ?pathway biopax3:organism <http://identifiers.org/taxonomy/""" + taxon + """> .
+ ?pathway biopax3:pathwayComponent ?rea .
+ ?rea biopax3:left ?l .
+ ?l biopax3:entityReference ?lid .
+ ?rea biopax3:right ?r .
+ ?r biopax3:entityReference ?rid .
+}
+
+ """)
+ self.sparql.setReturnFormat(JSON)
+ results = self.sparql.query().convert()
+
+ lefts = defaultdict(list)
+ rights = defaultdict(list)
+ for r in results['results']['bindings']:
+ lefts[r['rea']['value']].append(r['lid']['value'])
+ rights[r['rea']['value']].append(r['rid']['value'])
+
+ for r in lefts.keys():
+ rr = ReactionRule()
+ for l in set(lefts[r]):
+ #print(l.split("/")[-1])
+ try:
+ rr.add_reactant(Species(l.split("/")[-1]))
+ except:
+ pass
+ for r in set(rights[r]):
+ #print(r.split("/")[-1])
+ try:
+ rr.add_product(Species(r.split("/")[-1]))
+ except:
+ pass
+ model.add_reaction_rule(rr)
+
+class UniprotDataSource(object):
+ def __init__(self):
+ self.sparql = SPARQLWrapper("http://sparql.uniprot.org/sparql/")
+
+ def create_species(self, taxon, model):
+ self.sparql.setQuery("""
+
+PREFIX up:<http://purl.uniprot.org/core/>
+PREFIX taxon:<http://purl.uniprot.org/taxonomy/>
+PREFIX rdf:<http://www.w3.org/1999/02/22-rdf-syntax-ns#>
+PREFIX rdfs:<http://www.w3.org/2000/01/rdf-schema#>
+PREFIX skos:<http://www.w3.org/2004/02/skos/core#>
+SELECT ?protein ?genename
+WHERE
+{
+ ?protein a up:Protein .
+ ?protein up:organism ?organism .
+ ?protein up:organism taxon:""" + taxon + """ .
+ ?protein up:encodedBy ?gene .
+ ?gene skos:prefLabel ?genename .
+}
+
+ """)
+ self.sparql.setReturnFormat(JSON)
+ results = self.sparql.query().convert()
+
+ for s in results['results']['bindings']:
+ uniprot_uri = s['protein']['value']
+ uniprot_id = uniprot_uri.split("/")[-1]
+ uniprot_genename = s['genename']['value']
+ s = Species(uniprot_id)
+# if s.serial() == uniprot_id:
+# print(uniprot_id)
+# else:
+ s.set_attribute("identifiers.org", "uniprot")
+ s.set_attribute("genename", uniprot_genename)
+ model.add_species_attribute(s)
+
+if __name__ == '__main__':
+ from ecell4 import *
+ m1 = NetworkModel()
+ upds = UniprotDataSource()
+ upds.create_species('4932', m1)
+ rtds = ReactomeDataSource()
+ rtds.create_reactions('4932', m1)
+
diff --git a/python/lib/ecell4/datasource/uniprot.py b/python/lib/ecell4/datasource/uniprot.py
new file mode 100644
index 0000000..b027fad
--- /dev/null
+++ b/python/lib/ecell4/datasource/uniprot.py
@@ -0,0 +1,500 @@
+import re
+
+from rdflib import Namespace
+from rdflib.namespace import RDF, RDFS, SKOS
+from rdflib.term import URIRef
+
+try:
+ from . import rdf
+ from . import pdb
+except SystemError:
+ import rdf
+ import pdb
+
+
+def description(entity):
+ entity_id = UniProtDataSource.parse_entity(entity)
+ if entity_id is not None:
+ entry = []
+ src = UniProtDataSource(entity_id)
+ if src.obsolete():
+ entry.append(('UniProtKB', '{} (This entry is obsolete)'.format(entity_id), ' - '))
+ entry.append(('URL', UniProtDataSource.link(entity)))
+ return [entry]
+ entry.append(('UniProtKB', '{} ({})'.format(entity_id, ', '.join(src.mnemonic())), ' - '))
+ entry.append(('Protein', ', '.join(src.structured_name())))
+ entry.append(('Gene', ', '.join(src.gene())))
+ entry.append(('Organism', ', '.join(src.organism())))
+ entry.append(('Function', ', '.join(src.function_annotation())))
+ entry.append(('URL', UniProtDataSource.link(entity)))
+ return [entry]
+
+ entity_id = UniProtLocationDataSource.parse_entity(entity)
+ if entity_id is not None:
+ entry = []
+ src = UniProtLocationDataSource(entity_id)
+ entry.append(('UniProtKB', '{} ({})'.format(', '.join(src.pref_label()), src.get_type()), ' - '))
+
+ entry.append(('Definition', ', '.join(src.comment())))
+ entry.append(('Synonyms', ', '.join(src.alt_label())))
+ entry.append(('PartOf', ', '.join(src.part_of())))
+ entry.append(('GO', ', '.join(src.go())))
+ entry.append(('URL', UniProtLocationDataSource.link(entity)))
+ return [entry]
+
+ return []
+
+def whereis(entity):
+ desc = []
+ entity_id = UniProtDataSource.parse_entity(entity)
+ if entity_id is not None:
+ src = UniProtDataSource(entity_id)
+ for component, topology in src.subcellular_location():
+ desc.extend(description(component))
+ if topology is not None:
+ desc.extend(description(topology))
+ return desc
+
+class UniProtDataSourceBase(rdf.RDFDataSourceBase):
+
+ GRAPH = {}
+ UNIPROT = Namespace("http://purl.uniprot.org/core/")
+ UPDB = Namespace("http://purl.uniprot.org/database/")
+
+ def __init__(self, url=None, cache=True):
+ rdf.RDFDataSourceBase.__init__(self, url, cache)
+
+class UniProtTaxonDataSource(UniProtDataSourceBase):
+
+ URL = "http://www.uniprot.org/taxonomy/{entry_id}.rdf"
+
+ def __init__(self, entry_id=None, url=None, cache=True):
+ if url is not None:
+ UniProtDataSourceBase.__init__(
+ self, url, cache)
+ elif entry_id is not None:
+ UniProtDataSourceBase.__init__(
+ self, self.URL.format(entry_id=entry_id), cache)
+ else:
+ UniProtDataSourceBase.__init__(self, None, cache)
+
+ def scientific_name(self):
+ return [str(obj) for obj in self.graph.objects(predicate=self.UNIPROT.scientificName)]
+
+class UniProtLocationDataSource(UniProtDataSourceBase):
+
+ URL = "http://www.uniprot.org/locations/{entity_id}.rdf"
+
+ def __init__(self, entity=None, url=None, cache=True):
+ if url is not None:
+ UniProtDataSourceBase.__init__(
+ self, url, cache)
+ elif entity is not None:
+ entity_id = self.parse_entity(entity)
+ if entity_id is not None:
+ UniProtDataSourceBase.__init__(
+ self, self.URL.format(entity_id=entity_id), cache)
+ else:
+ UniProtDataSourceBase.__init__(self, None, cache)
+ else:
+ UniProtDataSourceBase.__init__(self, None, cache)
+
+ @classmethod
+ def parse_entity(cls, entity):
+ idpttrn = r'(?P<prefix>SL-)?[0-9]{1,4}'
+ uri1 = r'http://purl.uniprot\.org/locations/(?P<id>{})(\.rdf)?'.format(idpttrn)
+ uri2 = r'http://www.uniprot\.org/locations/(?P<id>{})(\.rdf)?'.format(idpttrn)
+
+ if isinstance(entity, str):
+ mobj = re.match(r'^{}$'.format(idpttrn), entity)
+ if mobj is not None:
+ if mobj.group('prefix') is None:
+ return 'SL-{:04d}'.format(int(entity))
+ else:
+ return entity
+ mobj = re.match(uri1, entity)
+ if mobj is not None:
+ if mobj.group('prefix') is None:
+ return 'SL-{:04d}'.format(int(mobj.group('id')))
+ else:
+ return mobj.group('id')
+ mobj = re.match(uri2, entity)
+ if mobj is not None:
+ if mobj.group('prefix') is None:
+ return 'SL-{:04d}'.format(int(mobj.group('id')))
+ else:
+ return mobj.group('id')
+ # else:
+ # import ecell4
+ # if isinstance(entity, ecell4.Species) and entity.has_attribute(collection):
+ # return cls.parse_entity(entity.get_attribute(collection))
+ return None #XXX: Error
+
+ @classmethod
+ def link(cls, entity):
+ entity_id = cls.parse_entity(entity)
+ assert entity_id is not None
+ return 'http://www.uniprot.org/locations/{}'.format(entity_id)
+
+ def pref_label(self):
+ return [str(obj) for obj in self.graph.objects(predicate=SKOS.prefLabel)]
+
+ def alt_label(self):
+ return [str(obj) for obj in self.graph.objects(predicate=SKOS.altLabel)]
+
+ def alias(self):
+ return [str(obj) for obj in self.graph.objects(predicate=self.UNIPROT.alias)]
+
+ def comment(self):
+ return [str(obj) for obj in self.graph.objects(predicate=RDFS.comment)]
+
+ def go(self):
+ return [str(sub) for sub in self.graph.subjects(predicate=self.UNIPROT.database, object=self.UPDB.go)]
+
+ def part_of(self):
+ return [str(obj) for obj in self.graph.objects(predicate=self.UNIPROT.partOf)]
+
+ def get_type(self):
+ qres = self.query(
+ """prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
+ prefix skos: <http://www.w3.org/2004/02/skos/core#>
+ select ?type where
+ {{
+ ?s
+ rdf:type ?type ;
+ skos:prefLabel ?label .
+ }}
+ """)
+ uri = [str(row[0]) for row in qres]
+ assert len(uri) == 1
+ label = [str(obj) for obj in rdf.RDFDataSourceBase(uri[0]).graph.objects(subject=URIRef(uri[0]), predicate=RDFS.label)]
+ assert len(label) == 1
+ return label[0]
+
+class UniProtDataSource(UniProtDataSourceBase):
+
+ URL = "http://www.uniprot.org/uniprot/{entity_id}.rdf"
+
+ def __init__(self, entity=None, url=None, cache=True):
+ if url is not None:
+ UniProtDataSourceBase.__init__(
+ self, url, cache)
+ elif entity is not None:
+ entity_id = self.parse_entity(entity)
+ if entity_id is not None:
+ UniProtDataSourceBase.__init__(
+ self, self.URL.format(entity_id=entity_id), cache)
+ else:
+ UniProtDataSourceBase.__init__(self, None, cache)
+ else:
+ UniProtDataSourceBase.__init__(self, None, cache)
+
+ @classmethod
+ def parse_entity(cls, entity):
+ # http://www.ebi.ac.uk/miriam/main/collections/MIR:00000005
+ collection = 'uniprot'
+ idpttrn = r'([A-N,R-Z][0-9]([A-Z][A-Z, 0-9][A-Z, 0-9][0-9]){1,2})|([O,P,Q][0-9][A-Z, 0-9][A-Z, 0-9][A-Z, 0-9][0-9])(\.\d+)?'
+ uri1 = r'http://identifiers\.org/uniprot/(?P<id>{})'.format(idpttrn)
+ uri2 = r'http://www.uniprot\.org/uniprot/(?P<id>{})(.rdf)?'.format(idpttrn)
+ if isinstance(entity, str):
+ if re.match(r'^{}$'.format(idpttrn), entity) is not None:
+ return entity
+ mobj = re.match(uri1, entity)
+ if mobj is not None:
+ return mobj.group('id')
+ mobj = re.match(uri2, entity)
+ if mobj is not None:
+ return mobj.group('id')
+ else:
+ import ecell4
+ if isinstance(entity, ecell4.Species) and entity.has_attribute(collection):
+ return cls.parse_entity(entity.get_attribute(collection))
+ return None #XXX: Error
+
+ @classmethod
+ def link(cls, entity):
+ entity_id = cls.parse_entity(entity)
+ assert entity_id is not None
+ return 'http://www.uniprot.org/uniprot/{}'.format(entity_id)
+
+ def mnemonic(self):
+ return [str(obj) for obj in self.graph.objects(predicate=self.UNIPROT.mnemonic)] #XXX: Specify its subject
+
+ def obsolete(self):
+ return any(self.graph.objects(predicate=self.UNIPROT.obsolete)) #XXX: Specify its subject
+
+ def gene(self):
+ return [str(obj) for obj in self.objects(self.UNIPROT.Gene, SKOS.prefLabel)]
+
+ def locus_name(self):
+ return [str(obj) for obj in self.objects(self.UNIPROT.Gene, self.UNIPROT.locusName)]
+
+ def function_annotation(self):
+ return [str(obj) for obj in self.objects(self.UNIPROT.Function_Annotation, RDFS.comment)]
+
+ def simple_sequence(self):
+ return [str(obj) for obj in self.objects(self.UNIPROT.Simple_Sequence, RDF.value)]
+
+ def sequence_annotation(self, uri=UniProtDataSourceBase.UNIPROT.Sequence_Annotation):
+ # http://www.uniprot.org/core/
+ # http://www.uniprot.org/help/sequence_annotation
+ qres = rdf.RDFDataSourceBase(str(self.UNIPROT)).query(
+ """prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#>
+ prefix uniprot: <http://purl.uniprot.org/core/>
+ select ?s ?label ?comment ?see_also where
+ {{
+ {{
+ {{
+ ?s
+ rdfs:subClassOf+ <{uri}> ;
+ rdfs:label ?label .
+ }}
+ union
+ {{
+ ?s rdfs:label ?label .
+ filter( ?s = <{uri}> ).
+ }}
+ optional {{ ?s rdfs:comment ?comment }}
+ optional {{ ?s rdfs:seeAlso ?see_also . }}
+ }}
+ }}
+ """.format(uri=str(uri)))
+ names = {}
+ for row in qres:
+ name, label = str(row[0]), str(row[1])
+ value = dict(name=name, label=label)
+ if row[2] is not None:
+ value['comment'] = str(row[2])
+ if row[3] is not None:
+ value['see_also'] = str(row[3])
+ names[name] = value
+
+ qres = self.query("""prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
+ prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#>
+ prefix faldo: <http://biohackathon.org/resource/faldo#>
+ prefix uniprot: <http://purl.uniprot.org/core/>
+ select ?type ?begin ?end ?s ?comment ?substitution where
+ {{
+ ?s
+ rdf:type ?type ;
+ uniprot:range ?range .
+ optional {{ ?s rdfs:comment ?comment }} .
+ optional {{ ?s uniprot:substitution ?substitution }} .
+ filter( ?type in ({}) ) .
+ ?range faldo:begin ?begin_ ; faldo:end ?end_ .
+ ?begin_ faldo:position ?begin .
+ ?end_ faldo:position ?end .
+ }}
+ """.format(', '.join('<{}>'.format(name) for name in names.keys())))
+ retval = []
+ for row in qres:
+ name, begin, end = str(row[0]), int(row[1]), int(row[2])
+ value = dict(begin=begin, end=end, type=names[name])
+ about = str(row[3])
+ citation = self.citation(about)
+ if len(citation) > 0:
+ value['citation'] = citation
+ if row[4] is not None:
+ value['comment'] = str(row[4])
+ if row[5] is not None:
+ value['substitution'] = str(row[5])
+ retval.append(value)
+ return retval
+
+ def citation(self, about):
+ qres = self.query("""prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
+ prefix uniprot: <http://purl.uniprot.org/core/>
+ prefix dcterms: <http://purl.org/dc/terms/>
+ prefix foaf: <http://xmlns.com/foaf/0.1/>
+ prefix xsd: <http://www.w3.org/2001/XMLSchema#>
+ select ?source ?title (group_concat(?author; separator="|") as ?authors) ?link ?doi ?year ?name ?volume ?pages where
+ {{
+ ?s rdf:object <{about}> .
+ ?s uniprot:attribution ?attribution .
+ ?attribution uniprot:source ?source .
+ ?source rdf:type uniprot:Journal_Citation .
+ optional {{ ?source uniprot:title ?title . }}
+ optional {{ ?source uniprot:author ?author . }}
+ optional {{ ?source foaf:primaryTopicOf ?link . }}
+ optional {{ ?source dcterms:identifier ?doi . }}
+ optional
+ {{
+ ?source uniprot:date ?year .
+ filter(datatype(?year) = xsd:gYear)
+ }}
+ optional {{ ?source uniprot:name ?name . }}
+ optional {{ ?source uniprot:volume ?volume . }}
+ optional {{ ?source uniprot:pages ?pages . }}
+ }}
+ group by ?source
+ """.format(about=about))
+
+ keys = ("about", "title", "author", "link", "doi", "year", "name", "volume", "pages", "datatype")
+ retval = []
+ for row in qres:
+ # assert len(row) > 0 and row[0] is not None
+ assert len(row) > 0
+ if row[0] is None:
+ continue
+ entry = {}
+ for key, value in zip(keys, row):
+ if value is None:
+ continue
+ entry[key] = str(value)
+ if "author" in entry.keys():
+ entry["author"] = entry["author"].split("|")
+ retval.append(entry)
+ return retval
+
+ def molecule_processing(self):
+ return self.sequence_annotation(uri=self.UNIPROT.Molecule_Processing_Annotation)
+
+ def region(self):
+ return self.sequence_annotation(uri=self.UNIPROT.Region_Annotation)
+
+ def site(self):
+ return self.sequence_annotation(uri=self.UNIPROT.Site_Annotation)
+
+ def modification(self):
+ return self.sequence_annotation(uri=self.UNIPROT.Modification_Annotation)
+
+ def natural_variation(self):
+ return self.sequence_annotation(uri=self.UNIPROT.Natural_Variation_Annotation)
+
+ def experimental_information(self):
+ return self.sequence_annotation(uri=self.UNIPROT.Experimental_Information_Annotation)
+
+ def secondary_structure(self):
+ return self.sequence_annotation(uri=self.UNIPROT.Secondary_Structure_Annotation)
+
+ def subcellular_location(self):
+ qres = self.query("""
+ prefix uniprot: <http://purl.uniprot.org/core/>
+ select ?cellular_component ?topology where
+ {{
+ ?s
+ rdf:type uniprot:Subcellular_Location_Annotation ;
+ uniprot:locatedIn ?w .
+ ?w
+ uniprot:cellularComponent ?cellular_component .
+ optional {{ ?w uniprot:topology ?topology }} .
+ }}
+ """)
+ retval = []
+ for row in qres:
+ if row[1] is None:
+ retval.append((str(row[0]), None))
+ else:
+ retval.append((str(row[0]), str(row[1])))
+ return retval
+
+ def organism(self):
+ retval = []
+ for obj1 in self.graph.objects(predicate=self.UNIPROT.organism):
+ mobj = re.match("http:\/\/purl\.uniprot\.org\/taxonomy\/([0-9]+)", str(obj1))
+ if mobj is None:
+ continue
+ # taxon_id = mobj.group(1)
+ # retval.extend(UniProtTaxonDataSource(taxon_id).scientific_name())
+ retval.extend(UniProtTaxonDataSource(url=str(obj1)).scientific_name())
+ return retval
+
+ def structured_name(self):
+ return [str(obj) for obj in self.objects(self.UNIPROT.Structured_Name, self.UNIPROT.fullName)]
+
+ def structure_resource(self):
+ return [str(sub) for sub in self.graph.subjects(predicate=RDF.type, object=self.UNIPROT.Structure_Resource)]
+
+ def pdb(self):
+ retval = []
+ for sub in self.graph.subjects(predicate=RDF.type, object=self.UNIPROT.Structure_Resource):
+ if URIRef("http://purl.uniprot.org/database/PDB") not in self.graph.objects(subject=sub, predicate=self.UNIPROT.database):
+ continue
+ # mobj = re.match("http:\/\/rdf\.wwpdb\.org\/pdb\/([0-9A-Za-z]+)", str(sub))
+ # if mobj is None:
+ # continue
+ # pdb_id = mobj.group(1).upper()
+ retval.extend(pdb.PDBDataSource(url=str(sub)).identifier())
+ return retval
+
+ def database(self, dbname):
+ return [str(sub) for sub in self.graph.subjects(predicate=self.UNIPROT.database, object=self.UPDB[dbname])]
+
+ def biogrid(self):
+ return self.database("BioGrid")
+
+# from ecell4.core import Species
+# try:
+# from urllib2 import Request, urlopen
+# except ImportError:
+# from urllib.request import Request, urlopen
+#
+# class DataSource:
+#
+# def __init__(self):
+# pass
+#
+# @classmethod
+# def description(cls, uid):
+# return None
+#
+# class UniProtSource(DataSource):
+#
+# def __init__(self):
+# pass
+#
+# @classmethod
+# def getid(cls, obj):
+# if isinstance(obj, Species) and obj.has_attribute("uniprot.id"):
+# return obj.get_attribute("uniprot.id")
+# elif isinstance(obj, str):
+# return obj
+# else:
+# return None
+#
+# @classmethod
+# def description(cls, obj):
+# uid = cls.getid(obj)
+# if uid is None:
+# return None
+# url = 'http://www.uniprot.org/uniprot/{}.txt'.format(uid)
+# req = Request(url)
+# response = urlopen(req)
+# data = response.read()
+# return data.decode('utf-8')
+#
+# def description(obj, database="uniprot"):
+# if database == "uniprot":
+# return UniProtSource.description(obj)
+# return None
+#
+#
+# if __name__ == "__main__":
+# sp = Species("MinD")
+# sp.set_attribute("uniprot.id", "P0AEZ3")
+# print(description(sp, database="uniprot"))
+
+if __name__ == "__main__":
+ # print(description("P0AEZ3"))
+ print(description("http://identifiers.org/uniprot/P0AEZ3"))
+ # print(description("http://www.uniprot.org/uniprot/P0AEZ3.rdf"))
+
+ print(UniProtDataSource("P0AEZ3").gene()[0])
+ print(UniProtDataSource("P0AEZ3").locus_name())
+ print(UniProtDataSource("P0AEZ3").function_annotation()[0])
+ print(UniProtDataSource("P0AEZ3").organism()[0])
+ print(UniProtDataSource("P0AEZ3").structure_resource())
+ print(UniProtDataSource("P0AEZ3").pdb())
+ print(UniProtDataSource("P0AEZ3").biogrid())
+ print(UniProtDataSource("P0AEZ3").database("IntAct"))
+
+ print(UniProtDataSource("P28482").molecule_processing())
+ print(UniProtDataSource("P28482").region())
+ print(UniProtDataSource("P28482").site())
+ print(UniProtDataSource("P28482").modification())
+ print(UniProtDataSource("P28482").natural_variation())
+ print(UniProtDataSource("P28482").experimental_information())
+ print(UniProtDataSource("P28482").secondary_structure())
+
+ print(UniProtDataSource("P28482").subcellular_location())
+ print(whereis("P28482"))
diff --git a/python/lib/ecell4/egfrd.pxd b/python/lib/ecell4/egfrd.pxd
new file mode 100644
index 0000000..802fe45
--- /dev/null
+++ b/python/lib/ecell4/egfrd.pxd
@@ -0,0 +1,202 @@
+from libcpp.string cimport string
+from libcpp cimport bool
+
+from core cimport *
+
+
+## Cpp_ReactionInfo
+cdef extern from "ecell4/egfrd/egfrd.hpp" namespace "ecell4::egfrd":
+ cdef cppclass Cpp_ReactionInfo "ecell4::egfrd::ReactionInfo":
+ Cpp_ReactionInfo(Real, vector[pair[Cpp_ParticleID, Cpp_Particle]], vector[pair[Cpp_ParticleID, Cpp_Particle]])
+ Cpp_ReactionInfo(Cpp_ReactionInfo&)
+ Real t()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] reactants()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] products()
+
+## ReactionInfo
+# a python wrapper for Cpp_ReactionInfo
+cdef class ReactionInfo:
+ cdef Cpp_ReactionInfo* thisptr
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri)
+
+## Cpp_EGFRDWorld
+# ecell4::egfrd::EGFRDWorld
+cdef extern from "ecell4/egfrd/egfrd.hpp" namespace "ecell4::egfrd":
+ cdef cppclass Cpp_EGFRDWorld "ecell4::egfrd::EGFRDWorld":
+ Cpp_EGFRDWorld() except +
+ Cpp_EGFRDWorld(Cpp_Real3&) except +
+ Cpp_EGFRDWorld(Cpp_Real3&, Cpp_Integer3&) except +
+ Cpp_EGFRDWorld(
+ Cpp_Real3&, Cpp_Integer3&,
+ shared_ptr[Cpp_RandomNumberGenerator]&) except +
+ # shared_ptr[Cpp_GSLRandomNumberGenerator]&) except +
+ Cpp_EGFRDWorld(string&) except +
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Particle& p)
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Species& sp, Cpp_Real3& pos)
+ void set_t(Real t)
+ Real t()
+ Cpp_Real3& edge_lengths()
+ Cpp_Real3 actual_lengths()
+ void set_value(Cpp_Species&, Real)
+ Real get_value(Cpp_Species&)
+ Real get_value_exact(Cpp_Species&)
+ Integer num_particles()
+ Integer num_particles(Cpp_Species& sp)
+ Integer num_particles_exact(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles_exact(Cpp_Species& sp)
+ bool has_particle(Cpp_ParticleID& pid)
+ bool update_particle(Cpp_ParticleID& pid, Cpp_Particle& p)
+ pair[Cpp_ParticleID, Cpp_Particle] get_particle(Cpp_ParticleID& pid)
+ void remove_particle(Cpp_ParticleID& pid)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius, Cpp_ParticleID& ignore)
+ vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius, Cpp_ParticleID& ignore1, Cpp_ParticleID& ignore2)
+ # Cpp_Real3 periodic_transpose(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ Cpp_Real3 apply_boundary(Cpp_Real3& pos)
+ # Real distance_sq(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ Real distance(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ Real volume()
+ bool has_species(Cpp_Species& sp)
+ vector[Cpp_Species] list_species()
+ Integer num_molecules(Cpp_Species& sp)
+ Integer num_molecules_exact(Cpp_Species& sp)
+ void add_molecules(Cpp_Species& sp, Integer num)
+ void add_molecules(Cpp_Species& sp, Integer num, shared_ptr[Cpp_Shape])
+ void remove_molecules(Cpp_Species& sp, Integer num)
+ void save(string filename) except +
+ void load(string filename) except +
+ void bind_to(shared_ptr[Cpp_Model])
+ shared_ptr[Cpp_RandomNumberGenerator] rng()
+
+ cdef cppclass Cpp_EGFRDSimulator "ecell4::egfrd::EGFRDSimulator":
+ #XXX: be carefull about the order of arguments
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, shared_ptr[Cpp_Model]&) except +
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, shared_ptr[Cpp_Model]&,
+ Real) except +
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, shared_ptr[Cpp_Model]&,
+ Real, Integer) except +
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, shared_ptr[Cpp_Model]&,
+ Real, Integer, Real) except +
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&) except +
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, Real) except +
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, Real, Integer) except +
+ Cpp_EGFRDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, Real, Integer, Real) except +
+ Integer num_steps()
+ void step() except +
+ bool step(Real) except +
+ Real t()
+ void set_t(Real)
+ void set_dt(Real)
+ Real dt()
+ Real next_time()
+ vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] last_reactions()
+ bool check_reaction()
+ void initialize()
+ # Cpp_GSLRandomNumberGenerator& rng()
+ shared_ptr[Cpp_Model] model()
+ shared_ptr[Cpp_EGFRDWorld] world()
+ void run(Real) except +
+ void run(Real, shared_ptr[Cpp_Observer]) except +
+ void run(Real, vector[shared_ptr[Cpp_Observer]]) except +
+ void set_paranoiac(bool)
+
+ cdef cppclass Cpp_EGFRDFactory "ecell4::egfrd::EGFRDFactory":
+ Cpp_EGFRDFactory(Cpp_Integer3&, Real, Integer, Real) except +
+ Cpp_EGFRDWorld* create_world()
+ Cpp_EGFRDWorld* create_world(string)
+ Cpp_EGFRDWorld* create_world(Cpp_Real3&)
+ Cpp_EGFRDWorld* create_world(shared_ptr[Cpp_Model])
+ Cpp_EGFRDSimulator* create_simulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_EGFRDWorld])
+ Cpp_EGFRDSimulator* create_simulator(shared_ptr[Cpp_EGFRDWorld])
+ Cpp_EGFRDFactory* rng_ptr(shared_ptr[Cpp_RandomNumberGenerator]&)
+ @staticmethod
+ Cpp_Integer3 default_matrix_sizes()
+ @staticmethod
+ Real default_bd_dt_factor()
+ @staticmethod
+ Integer default_dissociation_retry_moves()
+ @staticmethod
+ Real default_user_max_shell_size()
+
+ cdef cppclass Cpp_BDFactory "ecell4::egfrd::BDFactory":
+ Cpp_BDFactory(Cpp_Integer3&, Real, Integer) except +
+ Cpp_EGFRDWorld* create_world()
+ Cpp_EGFRDWorld* create_world(string)
+ Cpp_EGFRDWorld* create_world(Cpp_Real3&)
+ Cpp_EGFRDWorld* create_world(shared_ptr[Cpp_Model])
+ Cpp_BDSimulator* create_simulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_EGFRDWorld])
+ Cpp_BDSimulator* create_simulator(shared_ptr[Cpp_EGFRDWorld])
+ Cpp_BDFactory* rng_ptr(shared_ptr[Cpp_RandomNumberGenerator]&)
+ @staticmethod
+ Cpp_Integer3 default_matrix_sizes()
+ @staticmethod
+ Real default_bd_dt_factor()
+ @staticmethod
+ Integer default_dissociation_retry_moves()
+
+ cdef cppclass Cpp_BDSimulator "ecell4::egfrd::BDSimulator":
+ #XXX: be carefull about the order of arguments
+ Cpp_BDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, shared_ptr[Cpp_Model]&) except +
+ Cpp_BDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, shared_ptr[Cpp_Model]&,
+ Real) except +
+ Cpp_BDSimulator(
+ shared_ptr[Cpp_EGFRDWorld]&, shared_ptr[Cpp_Model]&,
+ Real, Integer) except +
+ Cpp_BDSimulator(shared_ptr[Cpp_EGFRDWorld]&) except +
+ Cpp_BDSimulator(shared_ptr[Cpp_EGFRDWorld]&, Real) except +
+ Cpp_BDSimulator(shared_ptr[Cpp_EGFRDWorld]&, Real, Integer) except +
+ Integer num_steps()
+ void step() except +
+ bool step(Real) except +
+ Real t()
+ void set_t(Real)
+ void set_dt(Real)
+ Real dt()
+ Real next_time()
+ vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] last_reactions()
+ bool check_reaction()
+ void initialize()
+ # Cpp_GSLRandomNumberGenerator& rng()
+ shared_ptr[Cpp_Model] model()
+ shared_ptr[Cpp_EGFRDWorld] world()
+ void run(Real) except +
+ void run(Real, shared_ptr[Cpp_Observer]) except +
+ void run(Real, vector[shared_ptr[Cpp_Observer]]) except +
+ Real dt_factor()
+
+cdef class EGFRDWorld:
+ cdef shared_ptr[Cpp_EGFRDWorld]* thisptr
+
+cdef class EGFRDSimulator:
+ cdef Cpp_EGFRDSimulator* thisptr
+
+cdef class EGFRDFactory:
+ cdef Cpp_EGFRDFactory* thisptr
+
+cdef class BDSimulator:
+ cdef Cpp_BDSimulator* thisptr
+
+cdef class BDFactory:
+ cdef Cpp_BDFactory* thisptr
+
+cdef EGFRDWorld EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld] m)
+
+cdef EGFRDSimulator EGFRDSimulator_from_Cpp_EGFRDSimulator(
+ Cpp_EGFRDSimulator* s)
+
+cdef BDSimulator BDSimulator_from_Cpp_BDSimulator(
+ Cpp_BDSimulator* s)
diff --git a/python/lib/ecell4/egfrd.pyx b/python/lib/ecell4/egfrd.pyx
new file mode 100644
index 0000000..aaad528
--- /dev/null
+++ b/python/lib/ecell4/egfrd.pyx
@@ -0,0 +1,1344 @@
+import collections
+from cython cimport address
+from cython.operator cimport dereference as deref, preincrement as inc
+from ecell4.core cimport *
+
+
+## ReactionInfo
+cdef class ReactionInfo:
+ """A class stores detailed information about a reaction in egfrd.
+
+ ReactionInfo(t, reactants, products)
+
+ """
+
+ def __init__(self, Real t, reactants, products):
+ """Constructor.
+
+ Args:
+ t (Real): A time when a reaction occurs
+ reactants (list): A list of reactants.
+ Reactants are given as a pair of ``ParticleID`` and ``Particle``.
+ products (list): A list of products.
+ Products are given as a pair of ``ParticleID`` and ``Particle``.
+
+ """
+ pass #XXX: only used for doc string
+
+ def __cinit__(self, Real t, reactants, products):
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] reactants_
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] products_
+
+ for pid, p in reactants:
+ reactants_.push_back(
+ pair[Cpp_ParticleID, Cpp_Particle](
+ deref((<ParticleID>pid).thisptr), deref((<Particle>p).thisptr)))
+ for pid, p in products:
+ products_.push_back(
+ pair[Cpp_ParticleID, Cpp_Particle](
+ deref((<ParticleID>pid).thisptr), deref((<Particle>p).thisptr)))
+
+ self.thisptr = new Cpp_ReactionInfo(t, reactants_, products_)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def t(self):
+ """Return a time when a reaction occurred."""
+ return self.thisptr.t()
+
+ def reactants(self):
+ """Return a list of reactants
+
+ Returns:
+ list: A list of pairs of ``ParticleID`` and ``Particle``.
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.reactants()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def products(self):
+ """Return a list of products
+
+ Returns:
+ list: A list of pairs of ``ParticleID`` and ``Particle``.
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.products()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def __reduce__(self):
+ return (ReactionInfo, (self.t(), self.reactants(), self.products()))
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri):
+ cdef Cpp_ReactionInfo *new_obj = new Cpp_ReactionInfo(<Cpp_ReactionInfo> deref(ri))
+ r = ReactionInfo(0, [], [])
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+## EGFRDWorld
+# a python wrapper for Cpp_EGFRDWorld
+cdef class EGFRDWorld:
+ """A class containing the properties of the egfrd world.
+
+ EGFRDWorld(edge_lengths=None, matrix_sizes=None, GSLRandomNumberGenerator rng=None)
+
+ """
+
+ def __init__(self, edge_lengths = None, Integer3 matrix_sizes = None,
+ GSLRandomNumberGenerator rng = None):
+ """Constructor.
+
+ Parameters
+ ----------
+ edge_lengths : Real3, optional
+ A size of the World.
+ matrix_sizes : Integer3, optional
+ A size of a cell matrix.
+ The number of cells must be larger than 3, in principle.
+ rng : GSLRandomNumberGenerator, optional
+ A random number generator.
+
+ """
+ pass
+
+ def __cinit__(self, edge_lengths=None, Integer3 matrix_sizes=None,
+ GSLRandomNumberGenerator rng=None):
+ cdef string filename
+
+ if rng is not None:
+ self.thisptr = new shared_ptr[Cpp_EGFRDWorld](
+ new Cpp_EGFRDWorld(
+ deref((<Real3>edge_lengths).thisptr),
+ deref(matrix_sizes.thisptr), deref(rng.thisptr)))
+ elif matrix_sizes is not None:
+ self.thisptr = new shared_ptr[Cpp_EGFRDWorld](
+ new Cpp_EGFRDWorld(
+ deref((<Real3>edge_lengths).thisptr),
+ deref(matrix_sizes.thisptr)))
+ elif edge_lengths is None:
+ self.thisptr = new shared_ptr[Cpp_EGFRDWorld](new Cpp_EGFRDWorld())
+ elif isinstance(edge_lengths, Real3):
+ self.thisptr = new shared_ptr[Cpp_EGFRDWorld](
+ new Cpp_EGFRDWorld(deref((<Real3>edge_lengths).thisptr)))
+ else:
+ filename = tostring(edge_lengths)
+ self.thisptr = new shared_ptr[Cpp_EGFRDWorld](
+ new Cpp_EGFRDWorld(filename))
+
+ def __dealloc__(self):
+ # XXX: Here, we release shared pointer,
+ # and if reference count to the EGFRDWorld object,
+ # it will be released automatically.
+ del self.thisptr
+
+ def new_particle(self, arg1, Real3 arg2=None):
+ """new_particle(arg1, arg2=None) -> (ParticleID, Particle)
+
+ Create a new particle.
+
+ Parameters
+ ----------
+ arg1 : Particle
+ A particle to be placed.
+
+ or
+
+ arg1 : Species
+ A species of a particle
+ arg2 : Real3
+ A position to place a particle
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle of a new particle
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Particle], bool] retval
+
+ if arg2 is None:
+ retval = self.thisptr.get().new_particle(deref((<Particle> arg1).thisptr))
+ else:
+ retval = self.thisptr.get().new_particle(deref((<Species> arg1).thisptr), deref(arg2.thisptr))
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Particle_from_Cpp_Particle(address(retval.first.second))), retval.second)
+
+ def set_t(self, Real t):
+ """set_t(t)
+
+ Set the value of the time of the world.
+
+ Parameters
+ ----------
+ t : Real
+ The time of the world
+
+ """
+ self.thisptr.get().set_t(t)
+
+ def t(self):
+ """Return the time of the world."""
+ return self.thisptr.get().t()
+
+ def edge_lengths(self):
+ """edge_lengths() -> Real3
+
+ Return the edge lengths of the world.
+
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def actual_lengths(self):
+ """actual_lengths() -> Real3
+
+ Return the actual edge lengths of the world.
+ Same as ``edge_lengths``.
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().actual_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def set_value(self, Species sp, Real value):
+ """set_value(sp, value)
+
+ Set the value of the given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you set
+ value : Real
+ a value set
+
+ """
+ self.thisptr.get().set_value(deref(sp.thisptr), value)
+
+ def get_value(self, Species sp):
+ """get_value(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value(deref(sp.thisptr))
+
+ def get_value_exact(self, Species sp):
+ """get_value_exact(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value_exact(deref(sp.thisptr))
+
+ def num_particles(self, Species sp = None):
+ """num_particles(sp=None) -> Integer
+
+ Return the number of particles.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to count
+ If no species is given, return the total number of particles.
+
+ Returns
+ -------
+ Integer: The number of particles (of the given species)
+
+ """
+ if sp is None:
+ return self.thisptr.get().num_particles()
+ else:
+ return self.thisptr.get().num_particles(deref(sp.thisptr))
+
+ def num_particles_exact(self, Species sp):
+ """num_particles_exact(sp) -> Integer
+
+ Return the number of particles of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to count
+
+ Returns
+ -------
+ Integer:
+ The number of particles of a given species
+
+ """
+ return self.thisptr.get().num_particles_exact(deref(sp.thisptr))
+
+ def list_particles(self, Species sp = None):
+ """list_particles(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to list up
+ If no species is given, return the whole list of particles.
+
+ Returns
+ -------
+ list:
+ The list of particles (of the given species)
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ if sp is None:
+ particles = self.thisptr.get().list_particles()
+ else:
+ particles = self.thisptr.get().list_particles(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_particles_exact(self, Species sp):
+ """list_particles_exact(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to list up
+
+ Returns
+ -------
+ list:
+ The list of particles of a given species
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.get().list_particles(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def has_particle(self, ParticleID pid):
+ """has_particle(pid) -> bool
+
+ Check if a particle associated with a given particle id exists.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id to check
+
+ Returns
+ -------
+ bool:
+ If a particle exists, return True. Otherwise return False
+
+ """
+ return self.thisptr.get().has_particle(deref(pid.thisptr))
+
+ def update_particle(self, ParticleID pid, Particle p):
+ """update_particle(pid, p) -> bool
+
+ Update a particle.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id of the particle to update
+ p : Particle
+ The information to update a particle
+
+ Returns
+ -------
+ bool:
+ True if a new particle was created.
+
+ """
+ return self.thisptr.get().update_particle(deref(pid.thisptr), deref(p.thisptr))
+
+ def get_particle(self, ParticleID pid):
+ """get_particle(pid) -> (ParticleID, Particle)
+
+ Return the particle associated a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ An id of the particle you want
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle
+
+ """
+ cdef pair[Cpp_ParticleID, Cpp_Particle] \
+ pid_particle_pair = self.thisptr.get().get_particle(deref(pid.thisptr))
+ return (ParticleID_from_Cpp_ParticleID(address(pid_particle_pair.first)),
+ Particle_from_Cpp_Particle(address(pid_particle_pair.second)))
+
+ def remove_particle(self, ParticleID pid):
+ """remove_particle(pid)
+
+ Remove the particle associated with a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ An id of particle to remove
+
+ """
+ self.thisptr.get().remove_particle(deref(pid.thisptr))
+
+ def list_particles_within_radius(
+ self, Real3 pos, Real radius,
+ ParticleID ignore1 = None, ParticleID ignore2 = None):
+ """list_particles_within_radius(pos, radius, ignore1=None, ignore2=None) -> [((ParticleID, Particle), Real)]
+
+ Returns a list of pairs of a particle and distance within the given sphere.
+ The region is specified with a center position and radius.
+ ignore1 and ignore2 will be removed from the list.
+
+ Parameters
+ ----------
+ pos : Real3
+ A center position.
+ radius : Real
+ A radius.
+ ignore1 : ParticleID, optional
+ An id ignored.
+ ignore2 : ParticleID, optional
+ An id ignored.
+
+ Returns
+ -------
+ list:
+ A list of pairs of a particle and its distance from the center position.
+
+ """
+ cdef vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] particles
+ if ignore1 is None and ignore2 is None:
+ particles = self.thisptr.get().list_particles_within_radius(
+ deref(pos.thisptr), radius)
+ elif ignore2 is None:
+ particles = self.thisptr.get().list_particles_within_radius(
+ deref(pos.thisptr), radius, deref(ignore1.thisptr))
+ else:
+ particles = self.thisptr.get().list_particles_within_radius(
+ deref(pos.thisptr), radius,
+ deref(ignore1.thisptr), deref(ignore2.thisptr))
+
+ retval = []
+ cdef vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ ((ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first.first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).first.second)))),
+ deref(it).second))
+ inc(it)
+ return retval
+
+ # def periodic_transpose(self, Real3 pos1, Real3 pos2):
+ # """periodic_transpose(Real3 pos1, Real3 pos2) -> Real3
+ #
+ # Return a closest image of pos1 relative to the given position (pos2).
+ #
+ # """
+ # cdef Cpp_Real3 newpos = self.thisptr.get().periodic_transpose(
+ # deref(pos1.thisptr), deref(pos2.thisptr))
+ # return Real3_from_Cpp_Real3(address(newpos))
+
+ def apply_boundary(self, Real3 pos):
+ """apply_boundary(Real3 pos) -> Real3
+
+ Return a position within the world by applying periodic boundaries
+ to the given position.
+
+ """
+ cdef Cpp_Real3 newpos = self.thisptr.get().apply_boundary(deref(pos.thisptr))
+ return Real3_from_Cpp_Real3(address(newpos))
+
+ # def distance_sq(self, Real3 pos1, Real3 pos2):
+ # """distance_sq(Real3 pos1, Real3 pos2) -> Real
+ #
+ # Return a square of the closest distance between the given positions.
+ #
+ # """
+ # return self.thisptr.get().distance_sq(deref(pos1.thisptr), deref(pos2.thisptr))
+
+ def distance(self, Real3 pos1, Real3 pos2):
+ """distance(Real3 pos1, Real3 pos2) -> Real
+
+ Return the closest distance between the given positions.
+
+ """
+ return self.thisptr.get().distance(deref(pos1.thisptr), deref(pos2.thisptr))
+
+ def volume(self):
+ """Return the volume of the world."""
+ return self.thisptr.get().volume()
+
+ def has_species(self, Species sp):
+ """has_species(sp) -> bool
+
+ Check if the given species is in the space or not.
+
+ Parameters
+ ----------
+ sp : Species
+ A species to be found.
+
+ Returns
+ -------
+ bool:
+ True if the species in the space.
+
+ """
+ return self.thisptr.get().has_species(deref(sp.thisptr))
+
+ def list_species(self):
+ """Return a list of species."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def num_molecules(self, Species sp):
+ """num_molecules(sp) -> Integer
+
+ Return the number of molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ the number of molecules (of a given species)
+
+ """
+ return self.thisptr.get().num_molecules(deref(sp.thisptr))
+
+ def num_molecules_exact(self, Species sp):
+ """num_molecules_exact(sp) -> Integer
+
+ Return the number of molecules of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ the number of molecules of a given species
+
+ """
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr))
+
+ # def add_species(self, Species sp):
+ # self.thisptr.get().add_species(deref(sp.thisptr))
+
+ def add_molecules(self, Species sp, Integer num, shape=None):
+ """add_molecules(sp, num, shape=None)
+
+ Add some molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species of molecules to add
+ num : Integer
+ the number of molecules to add
+ shape : Shape, optional
+ a shape to add molecules on [not supported yet]
+
+ """
+ if shape is None:
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num)
+ else:
+ self.thisptr.get().add_molecules(
+ deref(sp.thisptr), num, deref((<Shape>(shape.as_base())).thisptr))
+
+ def remove_molecules(self, Species sp, Integer num):
+ """remove_molecules(sp, num)
+
+ Remove the molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules to remove
+ num : Integer
+ a number of molecules to be removed
+
+ """
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num)
+
+ def save(self, filename):
+ """save(filename)
+
+ Save the world to a file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename to save to
+
+ """
+ self.thisptr.get().save(tostring(filename))
+
+ def load(self, filename):
+ """load(filename)
+
+ Load the world from a file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename to load from
+
+ """
+ self.thisptr.get().load(tostring(filename))
+
+ def bind_to(self, m):
+ """bind_to(m)
+
+ Bind a model to the world
+
+ Parameters
+ ----------
+ m : Model
+ a model to bind
+
+ """
+ self.thisptr.get().bind_to(Cpp_Model_from_Model(m))
+
+ def rng(self):
+ """Return a random number generator object."""
+ return GSLRandomNumberGenerator_from_Cpp_RandomNumberGenerator(
+ self.thisptr.get().rng())
+
+cdef EGFRDWorld EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld] w):
+ r = EGFRDWorld(Real3(1, 1, 1))
+ r.thisptr.swap(w)
+ return r
+
+## EGFRDSimulator
+# a python wrapper for Cpp_EGFRDSimulator
+cdef class EGFRDSimulator:
+ """ A class running the simulation with the egfrd algorithm.
+
+ EGFRDSimulator(m, w)
+
+ """
+
+ def __init__(self, *args):
+ """EGFRDSimulator(m, w, bd_dt_factor, dissociation_retry_moves, user_max_shell_size)
+ EGFRDSimulator(w, bd_dt_factor, dissociation_retry_moves, user_max_shell_size)
+
+ Constructor.
+
+ Parameters
+ ----------
+ m : Model
+ A model
+ w : EGFRDWorld
+ A world
+ bd_dt_factor : Real
+ dissociation_retry_moves : Integer
+ user_max_shell_size : Real
+
+ """
+ pass
+
+ def __cinit__(self, *args):
+ if len(args) == 1:
+ self.thisptr = new Cpp_EGFRDSimulator(deref((<EGFRDWorld>args[0]).thisptr))
+ elif len(args) == 2:
+ if isinstance(args[1], EGFRDWorld):
+ self.thisptr = new Cpp_EGFRDSimulator(
+ deref((<EGFRDWorld>args[1]).thisptr),
+ Cpp_Model_from_Model(args[0]))
+ else:
+ self.thisptr = new Cpp_EGFRDSimulator(
+ deref((<EGFRDWorld>args[0]).thisptr),
+ <Real>args[1])
+ elif len(args) == 3:
+ if isinstance(args[1], EGFRDWorld):
+ self.thisptr = new Cpp_EGFRDSimulator(
+ deref((<EGFRDWorld>args[1]).thisptr),
+ Cpp_Model_from_Model(args[0]),
+ <Real>args[2])
+ else:
+ self.thisptr = new Cpp_EGFRDSimulator(
+ deref((<EGFRDWorld>args[0]).thisptr),
+ <Real>args[1], <Integer>args[2])
+ elif len(args) == 4:
+ if isinstance(args[1], EGFRDWorld):
+ self.thisptr = new Cpp_EGFRDSimulator(
+ deref((<EGFRDWorld>args[1]).thisptr),
+ Cpp_Model_from_Model(args[0]),
+ <Real>args[2], <Integer>args[3])
+ else:
+ self.thisptr = new Cpp_EGFRDSimulator(
+ deref((<EGFRDWorld>args[0]).thisptr),
+ <Real>args[1], <Integer>args[2], <Real>args[3])
+ elif len(args) == 5:
+ self.thisptr = new Cpp_EGFRDSimulator(
+ deref((<EGFRDWorld>args[1]).thisptr),
+ Cpp_Model_from_Model(args[0]),
+ <Real>args[2], <Integer>args[3], <Real>args[4])
+ else:
+ raise ValueError(
+ "The invalid number of arguments was given [{}].".format(len(args)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.num_steps()
+
+ def step(self, upto = None):
+ """step(upto=None) -> bool
+
+ Step the simulation.
+
+ Parameters
+ ----------
+ upto : Real, optional
+ the time which to step the simulation up to
+
+ Returns
+ -------
+ bool:
+ True if the simulation did not reach the given time.
+ When upto is not given, nothing will be returned.
+
+ """
+ if upto is None:
+ self.thisptr.step()
+ else:
+ return self.thisptr.step(<Real> upto)
+
+ def t(self):
+ """Return the time."""
+ return self.thisptr.t()
+
+ def dt(self):
+ """Return the step interval."""
+ return self.thisptr.dt()
+
+ def next_time(self):
+ """Return the scheduled time for the next step."""
+ return self.thisptr.next_time()
+
+ def check_reaction(self):
+ """Return if any reaction occurred at the last step, or not."""
+ return self.thisptr.check_reaction()
+
+ def last_reactions(self):
+ """last_reactions() -> [(ReactionRule, ReactionInfo)]
+
+ Return reactions occuring at the last step.
+
+ Returns
+ -------
+ list:
+ the list of reaction rules and infos.
+
+ """
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] reactions = self.thisptr.last_reactions()
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]].iterator it = reactions.begin()
+ retval = []
+ while it != reactions.end():
+ retval.append((
+ ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it).first))),
+ ReactionInfo_from_Cpp_ReactionInfo(
+ <Cpp_ReactionInfo*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+
+ def set_t(self, Real new_t):
+ """set_t(t)
+
+ Set the current time.
+
+ Parameters
+ ----------
+ t : Real
+ A current time.
+
+ """
+ self.thisptr.set_t(new_t)
+
+ def set_dt(self, Real dt):
+ """set_dt(dt)
+
+ Set a step interval.
+
+ Parameters
+ ----------
+ dt : Real
+ A step interval
+
+ """
+ self.thisptr.set_dt(dt)
+
+ def initialize(self):
+ """Initialize the simulator."""
+ self.thisptr.initialize()
+
+ def model(self):
+ """Return the model bound."""
+ return Model_from_Cpp_Model(self.thisptr.model())
+
+ def world(self):
+ """Return the world bound."""
+ return EGFRDWorld_from_Cpp_EGFRDWorld(self.thisptr.world())
+
+ def run(self, Real duration, observers=None):
+ """run(duration, observers)
+
+ Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ a duration for running a simulation.
+ A simulation is expected to be stopped at t() + duration.
+ observers : list of Obeservers, optional
+ observers
+
+ """
+ cdef vector[shared_ptr[Cpp_Observer]] tmp
+
+ if observers is None:
+ self.thisptr.run(duration)
+ elif isinstance(observers, collections.Iterable):
+ for obs in observers:
+ tmp.push_back(deref((<Observer>(obs.as_base())).thisptr))
+ self.thisptr.run(duration, tmp)
+ else:
+ self.thisptr.run(duration,
+ deref((<Observer>(observers.as_base())).thisptr))
+
+ def set_paranoiac(self, val):
+ self.thisptr.set_paranoiac(<bool>val)
+
+cdef EGFRDSimulator EGFRDSimulator_from_Cpp_EGFRDSimulator(Cpp_EGFRDSimulator* s):
+ r = EGFRDSimulator(
+ Model_from_Cpp_Model(s.model()), EGFRDWorld_from_Cpp_EGFRDWorld(s.world()))
+ del r.thisptr
+ r.thisptr = s
+ return r
+
+## EGFRDFactory
+# a python wrapper for Cpp_EGFRDFactory
+cdef class EGFRDFactory:
+ """ A factory class creating a EGFRDWorld instance and a EGFRDSimulator instance.
+
+ EGFRDFactory(Integer3 matrix_sizes=None, Real bd_dt_factor=None,
+ Integer dissociation_retry_moves=None, Real user_max_shell_size=None)
+
+ """
+
+ def __init__(self, Integer3 matrix_sizes=None, bd_dt_factor=None,
+ dissociation_retry_moves=None, user_max_shell_size=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ matrix_sizes : Integer3, optional
+ A size of a cell matrix.
+ The number of cells must be larger than 3, in principle.
+ bd_dt_factor : Real, optioanl
+ A rescaling factor for the step interval
+ of BD propagation in a Multi domain.
+ dissociation_retry_moves : Integer, optional
+ A number of trials for placing a new product when it's failed
+ because of the overlap.
+ user_max_shell_size : Real, optional
+ A custom max shell size.
+
+ """
+ pass
+
+ def __cinit__(self, Integer3 matrix_sizes=None, bd_dt_factor=None,
+ dissociation_retry_moves=None, user_max_shell_size=None):
+ self.thisptr = new Cpp_EGFRDFactory(
+ Cpp_EGFRDFactory.default_matrix_sizes() if matrix_sizes is None else deref(matrix_sizes.thisptr),
+ Cpp_EGFRDFactory.default_bd_dt_factor() if bd_dt_factor is None else <Real>bd_dt_factor,
+ Cpp_EGFRDFactory.default_dissociation_retry_moves() if dissociation_retry_moves is None else <Integer>dissociation_retry_moves,
+ Cpp_EGFRDFactory.default_user_max_shell_size() if user_max_shell_size is None else <Real>user_max_shell_size)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def rng(self, GSLRandomNumberGenerator rng):
+ """rng(GSLRandomNumberGenerator) -> EGFRDFactory
+
+ Set a random number generator, and return self.
+
+ """
+ cdef Cpp_EGFRDFactory *ptr = self.thisptr.rng_ptr(deref(rng.thisptr))
+ assert ptr == self.thisptr
+ return self
+
+ def create_world(self, arg1=None):
+ """create_world(arg1=None) -> EGFRDWorld
+
+ Return a EGFRDWorld instance.
+
+ Parameters
+ ----------
+ arg1 : Real3
+ The lengths of edges of a EGFRDWorld created
+
+ or
+
+ arg1 : str
+ The path of a HDF5 file for EGFRDWorld
+
+ Returns
+ -------
+ EGFRDWorld:
+ The created world
+
+ """
+ if arg1 is None:
+ return EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld](self.thisptr.create_world()))
+ elif isinstance(arg1, Real3):
+ return EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld](
+ self.thisptr.create_world(deref((<Real3>arg1).thisptr))))
+ elif isinstance(arg1, str):
+ return EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld](self.thisptr.create_world(<string>(arg1))))
+ else:
+ return EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld](self.thisptr.create_world(
+ Cpp_Model_from_Model(arg1))))
+
+ def create_simulator(self, arg1, EGFRDWorld arg2=None):
+ """create_simulator(arg1, arg2) -> EGFRDSimulator
+
+ Return a EGFRDSimulator instance.
+
+ Parameters
+ ----------
+ arg1 : EGFRDWorld
+ A world
+
+ or
+
+ arg1 : Model
+ A simulation model
+ arg2 : EGFRDWorld
+ A world
+
+ Returns
+ -------
+ EGFRDSimulator:
+ The created simulator
+
+ """
+ if arg2 is None:
+ return EGFRDSimulator_from_Cpp_EGFRDSimulator(
+ self.thisptr.create_simulator(deref((<EGFRDWorld>arg1).thisptr)))
+ else:
+ return EGFRDSimulator_from_Cpp_EGFRDSimulator(
+ self.thisptr.create_simulator(
+ Cpp_Model_from_Model(arg1), deref(arg2.thisptr)))
+
+## BDSimulator
+# a python wrapper for Cpp_BDSimulator
+cdef class BDSimulator:
+ """ A class running the simulation with the bd algorithm.
+
+ BDSimulator(m, w)
+
+ """
+
+ def __init__(self, *args):
+ """BDSimulator(m, w, bd_dt_factor, dissociation_retry_moves)
+ BDSimulator(w, bd_dt_factor, dissociation_retry_moves)
+
+ Constructor.
+
+ Parameters
+ ----------
+ m : Model
+ A model
+ w : EGFRDWorld
+ A world
+ bd_dt_factor : Real
+ dissociation_retry_moves : Integer
+
+ """
+ pass
+
+ def __cinit__(self, *args):
+ if len(args) == 1:
+ self.thisptr = new Cpp_BDSimulator(deref((<EGFRDWorld>args[0]).thisptr))
+ elif len(args) == 2:
+ if isinstance(args[1], EGFRDWorld):
+ self.thisptr = new Cpp_BDSimulator(
+ deref((<EGFRDWorld>args[1]).thisptr),
+ Cpp_Model_from_Model(args[0]))
+ else:
+ self.thisptr = new Cpp_BDSimulator(
+ deref((<EGFRDWorld>args[0]).thisptr),
+ <Real>args[1])
+ elif len(args) == 3:
+ if isinstance(args[1], EGFRDWorld):
+ self.thisptr = new Cpp_BDSimulator(
+ deref((<EGFRDWorld>args[1]).thisptr),
+ Cpp_Model_from_Model(args[0]),
+ <Real>args[2])
+ else:
+ self.thisptr = new Cpp_BDSimulator(
+ deref((<EGFRDWorld>args[0]).thisptr),
+ <Real>args[1], <Integer>args[2])
+ elif len(args) == 4:
+ self.thisptr = new Cpp_BDSimulator(
+ deref((<EGFRDWorld>args[1]).thisptr),
+ Cpp_Model_from_Model(args[0]),
+ <Real>args[2], <Integer>args[3])
+ else:
+ raise ValueError(
+ "The invalid number of arguments was given [{}].".format(len(args)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.num_steps()
+
+ def step(self, upto = None):
+ """step(upto=None) -> bool
+
+ Step the simulation.
+
+ Parameters
+ ----------
+ upto : Real, optional
+ The time which to step the simulation up to
+
+ Returns
+ -------
+ bool:
+ True if the simulation did not reach the given time.
+ When upto is not given, nothing will be returned.
+
+ """
+ if upto is None:
+ self.thisptr.step()
+ else:
+ return self.thisptr.step(<Real> upto)
+
+ def t(self):
+ """Return the time."""
+ return self.thisptr.t()
+
+ def dt(self):
+ """Return the step interval."""
+ return self.thisptr.dt()
+
+ def next_time(self):
+ """Return the scheduled time for the next step."""
+ return self.thisptr.next_time()
+
+ def check_reaction(self):
+ """Return if any reaction occurred at the last step, or not."""
+ return self.thisptr.check_reaction()
+
+ def last_reactions(self):
+ """last_reactions() -> [(ReactionRule, ReactionInfo)]
+
+ Return reactions occuring at the last step.
+
+ Returns
+ -------
+ list:
+ The list of reaction rules and infos.
+
+ """
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] reactions = self.thisptr.last_reactions()
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]].iterator it = reactions.begin()
+ retval = []
+ while it != reactions.end():
+ retval.append((
+ ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it).first))),
+ ReactionInfo_from_Cpp_ReactionInfo(
+ <Cpp_ReactionInfo*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def set_t(self, Real new_t):
+ """set_t(t)
+
+ Set the current time.
+
+ Parameters
+ ----------
+ t : Real
+ a current time.
+
+ """
+ self.thisptr.set_t(new_t)
+
+ def set_dt(self, Real dt):
+ """set_dt(dt)
+
+ Set a step interval.
+
+ Parameters
+ ----------
+ dt : Real
+ a step interval
+
+ """
+ self.thisptr.set_dt(dt)
+
+ def initialize(self):
+ """Initialize the simulator."""
+ self.thisptr.initialize()
+
+ def model(self):
+ """Return the model bound."""
+ return Model_from_Cpp_Model(self.thisptr.model())
+
+ def world(self):
+ """Return the world bound."""
+ return EGFRDWorld_from_Cpp_EGFRDWorld(self.thisptr.world())
+
+ def run(self, Real duration, observers=None):
+ """run(duration, observers)
+
+ Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ a duration for running a simulation.
+ A simulation is expected to be stopped at t() + duration.
+ observers : list of Obeservers, optional
+ observers
+
+ """
+ cdef vector[shared_ptr[Cpp_Observer]] tmp
+
+ if observers is None:
+ self.thisptr.run(duration)
+ elif isinstance(observers, collections.Iterable):
+ for obs in observers:
+ tmp.push_back(deref((<Observer>(obs.as_base())).thisptr))
+ self.thisptr.run(duration, tmp)
+ else:
+ self.thisptr.run(duration,
+ deref((<Observer>(observers.as_base())).thisptr))
+
+ def dt_factor(self):
+ return self.thisptr.dt_factor()
+
+
+cdef BDSimulator BDSimulator_from_Cpp_BDSimulator(Cpp_BDSimulator* s):
+ r = BDSimulator(
+ Model_from_Cpp_Model(s.model()), EGFRDWorld_from_Cpp_EGFRDWorld(s.world()))
+ del r.thisptr
+ r.thisptr = s
+ return r
+
+## BDFactory
+# a python wrapper for Cpp_BDFactory
+cdef class BDFactory:
+ """ A factory class creating a BDWorld instance and a BDSimulator instance.
+
+ BDFactory(Integer3 matrix_sizes=None, Real bd_dt_factor=None,
+ Integer dissociation_retry_moves=None)
+
+ """
+
+ def __init__(self, Integer3 matrix_sizes=None, bd_dt_factor=None,
+ dissociation_retry_moves=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ matrix_sizes : Integer3, optional
+ A size of a cell matrix.
+ The number of cells must be larger than 3, in principle.
+ bd_dt_factor : Real, optioanl
+ A rescaling factor for the step interval
+ of BD propagation in a Multi domain.
+ dissociation_retry_moves : Integer, optional
+ A number of trials for placing a new product when it's failed
+ because of the overlap.
+
+ """
+ pass
+
+ def __cinit__(self, Integer3 matrix_sizes=None, bd_dt_factor=None,
+ dissociation_retry_moves=None):
+ self.thisptr = new Cpp_BDFactory(
+ Cpp_BDFactory.default_matrix_sizes() if matrix_sizes is None else deref(matrix_sizes.thisptr),
+ Cpp_BDFactory.default_bd_dt_factor() if bd_dt_factor is None else <Real>bd_dt_factor,
+ Cpp_BDFactory.default_dissociation_retry_moves() if dissociation_retry_moves is None else <Integer>dissociation_retry_moves)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def rng(self, GSLRandomNumberGenerator rng):
+ """rng(GSLRandomNumberGenerator) -> BDFactory
+
+ Set a random number generator, and return self.
+
+ """
+ cdef Cpp_BDFactory *ptr = self.thisptr.rng_ptr(deref(rng.thisptr))
+ assert ptr == self.thisptr
+ return self
+
+ def create_world(self, arg1):
+ """create_world(arg1=None) -> EGFRDWorld
+
+ Return a EGFRDWorld instance.
+
+ Parameters
+ ----------
+ arg1 : Real3
+ The lengths of edges of a EGFRDWorld created
+
+ or
+
+ arg1 : str
+ The path of a HDF5 file for EGFRDWorld
+
+ Returns
+ -------
+ EGFRDWorld:
+ The created world
+
+ """
+ if isinstance(arg1, Real3):
+ return EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld](
+ self.thisptr.create_world(deref((<Real3>arg1).thisptr))))
+ elif isinstance(arg1, str):
+ return EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld](self.thisptr.create_world(<string>(arg1))))
+ else:
+ return EGFRDWorld_from_Cpp_EGFRDWorld(
+ shared_ptr[Cpp_EGFRDWorld](self.thisptr.create_world(
+ Cpp_Model_from_Model(arg1))))
+
+ def create_simulator(self, arg1, EGFRDWorld arg2=None):
+ """create_simulator(arg1, arg2) -> BDSimulator
+
+ Return a BDSimulator instance.
+
+ Parameters
+ ----------
+ arg1 : BDWorld
+ A world
+
+ or
+
+ arg1 : Model
+ A simulation model
+ arg2 : BDWorld
+ A world
+
+ Returns
+ -------
+ BDSimulator:
+ The created simulator
+
+ """
+ if arg2 is None:
+ return BDSimulator_from_Cpp_BDSimulator(
+ self.thisptr.create_simulator(deref((<EGFRDWorld>arg1).thisptr)))
+ else:
+ return BDSimulator_from_Cpp_BDSimulator(
+ self.thisptr.create_simulator(
+ Cpp_Model_from_Model(arg1), deref(arg2.thisptr)))
diff --git a/python/lib/ecell4/extra/__init__.py b/python/lib/ecell4/extra/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/python/lib/ecell4/extra/ensemble.py b/python/lib/ecell4/extra/ensemble.py
new file mode 100644
index 0000000..c7723d2
--- /dev/null
+++ b/python/lib/ecell4/extra/ensemble.py
@@ -0,0 +1,381 @@
+from __future__ import print_function
+
+import os
+import logging
+import tempfile
+import pickle
+import inspect
+import textwrap
+import re
+import types
+import itertools
+import binascii
+import multiprocessing
+import copy
+
+import ecell4.extra.sge as sge
+
+
+def run_serial(target, jobs, n=1, **kwargs):
+ return [[target(copy.copy(job), i + 1, j + 1) for j in range(n)] for i, job in enumerate(jobs)]
+
+def run_multiprocessing(target, jobs, n=1, **kwargs):
+ def target_wrapper(f, end_send):
+ def wf(*_args, **_kwargs):
+ end_send.send(f(*_args, **_kwargs))
+ return wf
+
+ processes = []
+ end_recvs = []
+ for i, job in enumerate(jobs):
+ for j in range(n):
+ end_recv, end_send = multiprocessing.Pipe(False)
+ end_recvs.append(end_recv)
+ p = multiprocessing.Process(
+ target=target_wrapper(target, end_send), args=(job, i + 1, j + 1))
+ p.start()
+ processes.append(p)
+
+ for p in processes:
+ p.join()
+
+ retval = [end_recv.recv() for end_recv in end_recvs]
+ return [retval[i: i + n] for i in range(0, len(retval), n)]
+
+def run_sge(target, jobs, n=1, path='.', delete=True, wait=True, environ=None, modules=[], **kwargs):
+ logging.basicConfig(level=logging.DEBUG)
+
+ if isinstance(target, types.LambdaType) and target.__name__ == "<lambda>":
+ raise RuntimeError("A lambda function is not accepted")
+
+ # src = textwrap.dedent(inspect.getsource(singlerun)).replace(r'"', r'\"')
+ src = textwrap.dedent(inspect.getsource(target)).replace(r'"', r'\"')
+ if re.match('[\s\t]+', src.split('\n')[0]) is not None:
+ raise RuntimeError(
+ "Wrong indentation was found in the source translated")
+
+ if not os.path.isdir(path):
+ os.makedirs(path) #XXX: MYOB
+
+ if environ is None:
+ environ = {}
+ keys = ("LD_LIBRARY_PATH", "PYTHONPATH")
+ for key in keys:
+ if key in os.environ.keys():
+ environ[key] = os.environ[key]
+
+ if "PYTHONPATH" in environ.keys() and environ["PYTHONPATH"].strip() != "":
+ environ["PYTHONPATH"] = "{}:{}".format(os.getcwd(), environ["PYTHONPATH"])
+ else:
+ environ["PYTHONPATH"] = os.getcwd()
+
+ cmds = []
+ pickleins = []
+ pickleouts = []
+ for i, job in enumerate(jobs):
+ (fd, picklein) = tempfile.mkstemp(suffix='.pickle', prefix='sge-', dir=path)
+ with os.fdopen(fd, 'wb') as fout:
+ pickle.dump(job, fout)
+ pickleins.append(picklein)
+
+ pickleouts.append([])
+ for j in range(n):
+ fd, pickleout = tempfile.mkstemp(suffix='.pickle', prefix='sge-', dir=path)
+ os.close(fd)
+ pickleouts[-1].append(pickleout)
+ # pickleouts.append(
+ # [tempfile.mkstemp(suffix='.pickle', prefix='sge-', dir=path)[1]
+ # for j in range(n)])
+
+ cmd = '#!/bin/bash\n'
+ for key, value in environ.items():
+ cmd += 'export {:s}={:s}\n'.format(key, value)
+ cmd += 'python3 -c "\n'
+ cmd += 'import sys\n'
+ cmd += 'import os\n'
+ cmd += 'import pickle\n'
+ cmd += 'with open(sys.argv[1], \'rb\') as fin:\n'
+ cmd += ' job = pickle.load(fin)\n'
+ cmd += 'pass\n'
+ for m in modules:
+ cmd += "from {} import *\n".format(m)
+ cmd += src
+ cmd += '\ntid = int(os.environ[\'SGE_TASK_ID\'])'
+ cmd += '\nretval = {:s}(job, {:d}, tid)'.format(target.__name__, i + 1)
+ cmd += '\nfilenames = {:s}'.format(str(pickleouts[-1]))
+ cmd += '\npickle.dump(retval, open(filenames[tid - 1], \'wb\'))'
+ cmd += '" {:s}\n'.format(picklein)
+ cmds.append(cmd)
+
+ if isinstance(wait, bool):
+ sync = 0 if not wait else 10
+ elif isinstance(wait, int):
+ sync = wait
+ else:
+ raise ValueError("'wait' must be either 'int' or 'bool'.")
+
+ jobids = sge.run(cmds, n=n, path=path, delete=delete, sync=sync)
+
+ if not (sync > 0):
+ return None
+
+ for jobid, name in jobids:
+ outputs = sge.collect(jobid, name, n=n, path=path, delete=delete)
+ for output in outputs:
+ print(output, end='')
+
+ retval = [[pickle.load(open(pickleout, 'rb')) for pickleout in tasks]
+ for tasks in pickleouts]
+
+ if delete:
+ for picklename in itertools.chain(pickleins, *pickleouts):
+ os.remove(picklename)
+
+ return retval
+
+def genseeds(n):
+ """
+ Return a random number generator seed for ensemble_simulations.
+ A seed for a single run is given by ``getseed(rngseed, i)``.
+
+ Parameters
+ ----------
+ n : int
+ A size of the seed.
+
+ Returns
+ -------
+ rndseed : bytes
+ A random number seed for multiple runs.
+
+ """
+ return binascii.hexlify(os.urandom(4 * n))
+
+def getseed(myseed, i):
+ """
+ Return a single seed from a long seed given by `genseeds`.
+
+ Parameters
+ ----------
+ myseed : bytes
+ A long seed given by `genseeds(n)`.
+ i : int
+ An index less than n.
+
+ Returns
+ -------
+ rndseed : int
+ A seed (less than (2 ** 31))
+
+ """
+ rndseed = int(myseed[(i - 1) * 8: i * 8], 16)
+ rndseed = rndseed % (2 ** 31) #XXX: trancate the first bit
+ return rndseed
+
+#XXX:
+#XXX:
+#XXX:
+
+def singlerun(job, job_id, task_id):
+ import ecell4.util
+ import ecell4.exta.ensemble
+ rndseed = ecell4.exta.ensemble.getseed(job.pop('myseed'), task_id)
+ job.update({'return_type': 'array', 'rndseed': rndseed})
+ data = ecell4.util.run_simulation(**job)
+ return data
+
+import ecell4.util.decorator
+import ecell4.util.simulation
+import ecell4.util.viz
+import ecell4.ode
+
+## observers=(), progressbar=0
+def ensemble_simulations(
+ t, y0={}, volume=1.0, model=None, solver='ode',
+ is_netfree=False, species_list=None, without_reset=False,
+ return_type='matplotlib', opt_args=(), opt_kwargs={},
+ structures={}, rndseed=None,
+ n=1, nproc=1, method=None, errorbar=True,
+ **kwargs):
+ """
+ Run simulations multiple times and return its ensemble.
+ Arguments are almost same with ``ecell4.util.run_simulation``.
+ `observers` and `progressbar` is not available here.
+
+ Parameters
+ ----------
+ n : int, optional
+ A number of runs. Default is 1.
+ nproc : int, optional
+ A number of processors. Ignored when method='serial'.
+ Default is 1.
+ method : str, optional
+ The way for running multiple jobs.
+ Choose one from 'serial', 'sge' and 'multiprocessing'.
+ Default is None, which works as 'serial'.
+ **kwargs : dict, optional
+ Optional keyword arugments are passed through to `run_serial`,
+ `run_sge`, or `run_multiprocessing`.
+ See each function for more details.
+
+ Returns
+ -------
+ value : list, DummyObserver, or None
+ Return a value suggested by ``return_type``.
+ When ``return_type`` is 'array', return a time course data.
+ When ``return_type`` is 'observer', return a DummyObserver.
+ DummyObserver is a wrapper, which has the almost same interface
+ with NumberObservers.
+ Return nothing if else.
+
+ See Also
+ --------
+ ecell4.util.run_simulation
+ ecell4.extra.run_serial
+ ecell4.extra.run_sge
+ ecell4.extra.run_multiprocessing
+
+ """
+ for key, value in kwargs.items():
+ if key == 'r':
+ return_type = value
+ elif key == 'v':
+ volume = value
+ elif key == 's':
+ solver = value
+ elif key == 'm':
+ model = value
+ else:
+ raise ValueError(
+ "An unknown keyword argument was given [{}={}]".format(key, value))
+
+ if model is None:
+ model = ecell4.util.decorator.get_model(is_netfree, without_reset)
+
+ if isinstance(model, ecell4.ode.ODENetworkModel):
+ raise ValueError('A model with ratelaws is not supported yet.')
+
+ if species_list is None:
+ species_list = ecell4.util.simulation.list_species(model, y0.keys())
+
+ if rndseed is None:
+ myseed = genseeds(n)
+ elif (not isinstance(rndseed, bytes) or len(rndseed) != n * 4 * 2):
+ raise ValueError(
+ "A wrong seed for the random number generation was given. Use 'genseeds'.")
+
+ jobs = [{'t': t, 'y0': y0, 'volume': volume, 'model': model, 'solver': solver, 'species_list': species_list, 'structures': structures, 'myseed': myseed}]
+
+ if method is None or method.lower() == "serial":
+ retval = run_serial(singlerun, jobs, n=n, **kwargs)
+ elif method.lower() == "sge":
+ retval = run_sge(singlerun, jobs, n=n, **kwargs)
+ elif method.lower() == "multiprocessing":
+ retval = run_multiprocessing(singlerun, jobs, n=n, **kwargs)
+ else:
+ raise ValueError(
+ 'Argument "method" must be one of "serial", "multiprocessing" and "sge".')
+
+ assert len(retval) == len(jobs) == 1
+
+ if return_type == "array":
+ return retval[0]
+
+ import numpy
+
+ class DummyObserver:
+
+ def __init__(self, inputs, species_list, errorbar=True):
+ if len(inputs) == 0:
+ raise ValueError("No input was given.")
+
+ t = numpy.array(inputs[0], numpy.float64).T[0]
+ mean = sum([numpy.array(data, numpy.float64).T[1: ] for data in inputs])
+ mean /= len(inputs)
+
+ self.__data = numpy.vstack([t, mean]).T
+
+ if errorbar:
+ std = sum([(numpy.array(data, numpy.float64).T[1: ] - mean) ** 2
+ for data in inputs])
+ std /= len(inputs)
+ std = numpy.sqrt(std)
+ self.__error = numpy.vstack([t, std]).T
+ else:
+ self.__error = None
+
+ self.__species_list = [ecell4.Species(serial) for serial in species_list]
+
+ def targets(self):
+ return self.__species_list
+
+ def data(self):
+ return self.__data
+
+ def t(self):
+ return self.__data.T[0]
+
+ def error(self):
+ return self.__error
+
+ if return_type in ("matplotlib", 'm'):
+ if isinstance(opt_args, (list, tuple)):
+ ecell4.util.viz.plot_number_observer_with_matplotlib(
+ DummyObserver(retval[0], species_list, errorbar), *opt_args, **opt_kwargs)
+ elif isinstance(opt_args, dict):
+ # opt_kwargs is ignored
+ ecell4.util.viz.plot_number_observer_with_matplotlib(
+ DummyObserver(retval[0], species_list, errorbar), **opt_args)
+ else:
+ raise ValueError('opt_args [{}] must be list or dict.'.format(
+ repr(opt_args)))
+ elif return_type in ("nyaplot", 'n'):
+ if isinstance(opt_args, (list, tuple)):
+ ecell4.util.viz.plot_number_observer_with_nya(
+ DummyObserver(retval[0], species_list, errorbar), *opt_args, **opt_kwargs)
+ elif isinstance(opt_args, dict):
+ # opt_kwargs is ignored
+ ecell4.util.viz.plot_number_observer_with_nya(
+ DummyObserver(retval[0], species_list, errorbar), **opt_args)
+ else:
+ raise ValueError('opt_args [{}] must be list or dict.'.format(
+ repr(opt_args)))
+ elif return_type in ("observer", 'o'):
+ return DummyObserver(retval[0], species_list, errorbar)
+ elif return_type in ("dataframe", 'd'):
+ import pandas
+ return [
+ pandas.concat([
+ pandas.DataFrame(dict(Time=numpy.array(data).T[0],
+ Value=numpy.array(data).T[i + 1],
+ Species=serial))
+ for i, serial in enumerate(species_list)])
+ for data in retval[0]]
+ else:
+ raise ValueError(
+ 'Invald Argument "return_type" was given [{}].'.format(str(return_type)))
+
+
+if __name__ == "__main__":
+ # def myrun(job, job_id=0, task_id=0):
+ # import ecell4
+ # print("Hi, I'm in local!")
+ # print("My job id is {:d}, and my task id is {:d}.".format(job_id, task_id))
+ # print("My job is {:s}.".format(str(job)))
+ # return job['x'] + job['y']
+
+ # jobs = [{'x': i, 'y': i ** 2} for i in range(1, 4)]
+ # print(run_serial(myrun, jobs, n=2))
+ # print(run_multiprocessing(myrun, jobs, n=2))
+ # # print(run_sge(myrun, jobs, n=2, delete=False))
+ # print(run_sge(myrun, jobs, n=2))
+
+ from ecell4 import *
+ from ecell4.extra import ensemble
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ ensemble.ensemble_simulations(
+ 10.0, {'C': 60}, solver='gillespie', return_type='matplotlib',
+ n=30, method='multiprocessing')
diff --git a/python/lib/ecell4/extra/sge.py b/python/lib/ecell4/extra/sge.py
new file mode 100644
index 0000000..f4a066f
--- /dev/null
+++ b/python/lib/ecell4/extra/sge.py
@@ -0,0 +1,130 @@
+import subprocess
+import time
+import re
+import tempfile
+import os
+import os.path
+import logging
+import collections
+
+PREFIX = '/usr/bin'
+QSUB_CMD = os.path.join(PREFIX, 'qsub')
+QSTAT_CMD = os.path.join(PREFIX, 'qstat')
+QDEL_CMD = os.path.join(PREFIX, 'qdel')
+
+def get_logger():
+ return logging.getLogger('sge')
+
+def run(jobs, n=1, path='.', wc_queue_list='all.q', sync=10, delete=True):
+ if not isinstance(jobs, collections.Iterable):
+ return singlerun(jobs, n, path, wc_queue_list, sync, delete)
+
+ retval = []
+ for job in jobs:
+ retval.append(singlerun(job, n, path, wc_queue_list, sync=0))
+ if sync > 0:
+ try:
+ wait([jobid for jobid, name, filename in retval], sync)
+ finally:
+ if delete:
+ for jobid, name, filename in retval:
+ os.remove(filename)
+ return [(jobid, name) for jobid, name, filename in retval]
+
+def singlerun(job, n=1, path='.', wc_queue_list='all.q', sync=10, delete=True):
+ (fd, filename) = tempfile.mkstemp(suffix='.job', prefix='sge-', dir=path, text=True)
+ with os.fdopen(fd, 'w') as fout:
+ fout.write(job)
+
+ (jobid, name) = submit(filename, n, path, path, wc_queue_list)
+
+ if sync > 0:
+ try:
+ wait(jobid, sync)
+ finally:
+ if delete:
+ os.remove(filename)
+
+ return (jobid, name, filename)
+
+def collect(jobid, name, n=1, path='.', delete=True):
+ outputs = []
+ for i in range(n):
+ err = False
+ filename = os.path.join(path, '{}.e{}.{}'.format(name, jobid, i + 1))
+ output = open(filename, 'r').read()
+ if output != "":
+ # err = True
+ for line in output.split('\n'):
+ get_logger().error(
+ "A standard error stream [{}] displays: {}".format(filename, line))
+ if not err and delete:
+ os.remove(filename)
+
+ filename = os.path.join(path, '{}.o{}.{}'.format(name, jobid, i + 1))
+ output = open(filename, 'r').read()
+ outputs.append(output)
+ if not err and delete:
+ os.remove(filename)
+ return outputs
+
+def submit(job, n=1, epath='.', opath='.', wc_queue_list='all.q'):
+ output = subprocess.check_output(
+ [QSUB_CMD, '-cwd', '-q', wc_queue_list, '-e', epath, '-o', opath,
+ '-t', '1-{:d}'.format(n), job])
+ output = output.decode('utf-8')
+ get_logger().debug(output.strip())
+
+ #XXX: Your job-array 21.1-1:1 ("sge-date") has been submitted
+ jobarray = output.split()[2]
+ jobid = int(jobarray.split('.')[0])
+ name = output.split()[3][2: -2]
+ return (jobid, name)
+
+def wait(jobids, interval=10):
+ if isinstance(jobids, collections.Iterable):
+ jobidstrs = [str(jobid) for jobid in jobids]
+ else:
+ jobidstrs = [str(jobids)]
+
+ dowait = True
+ try:
+ while dowait:
+ output = subprocess.check_output([QSTAT_CMD])
+ output = output.decode('utf-8')
+ for line in output.split('\n'):
+ get_logger().debug(line)
+
+ dowait = False
+ for line in output.split('\n'):
+ state = line.split()
+ if len(state) < 5 or state[0] not in jobidstrs:
+ continue
+
+ #XXX: job-ID prior name user state submit/start at queue slots ja-task-ID
+ jobid = int(state[0])
+ if re.search(state[4], 'qwrt'):
+ get_logger().info(
+ 'Job {:d} must be queued, running or being transferred'.format(jobid))
+ dowait = True
+ break
+ elif re.search(state[4], 'acuE'):
+ get_logger().error('Job {:d} in error state'.format(jobid))
+ else:
+ get_logger().error('Unknown state {:s}'.format(state[4]))
+
+ if dowait:
+ time.sleep(interval)
+ get_logger().info(
+ "Waiting for jobids {:s} to finish".format(str(jobids)))
+ finally:
+ if dowait:
+ output = subprocess.check_output([QDEL_CMD] + jobidstrs)
+ get_logger().debug(output.strip())
+
+
+if __name__ == "__main__":
+ logging.basicConfig(level=logging.DEBUG)
+ n = 3
+ (jobid, name, filename) = singlerun("#!/bin/bash\ndate\nsleep 5\npwd\necho \"puke\"", n)
+ print(collect(jobid, name, n))
diff --git a/python/lib/ecell4/extra/vtkview.py b/python/lib/ecell4/extra/vtkview.py
new file mode 100644
index 0000000..50a9d95
--- /dev/null
+++ b/python/lib/ecell4/extra/vtkview.py
@@ -0,0 +1,333 @@
+try:
+ import vtk
+except ImportError:
+ raise RuntimeError(
+ 'ecell4.extra.vtkview needs a python support for VTK. Install python-vtk.')
+
+import ecell4
+import os.path
+import argparse
+import sys
+import numpy
+
+colors = [
+ ('Red', [0.8, 0.1, 0.1]),
+ ('Green', [0.27, 0.8, 0.21]),
+ ('Blue', [0.24, 0.41, 0.7]),
+ ('Yellow', [1.0, 0.5, 0.0]),
+ ('Orange', [1.0, 0.37, 0.05]),
+ ('White', [1, 1, 1]),
+ ('Magenta', [0.72, 0.29, 1.0]),
+ ('Cyan', [0.1, 1.0, 0.6]),
+ ('Black', [0.1, 0.1, 0.1]),
+ ('Grey', [0.46, 0.46, 0.46]),
+ ('LightBlue', [0.32, 0.42, 1]),
+ ('LightGrey', [0.6, 0.6, 0.6]),
+ ('BrightGreen', [0.4, 1.0, 0.14]),
+ ('BrightYellowGreen', [0.64, 1.0, 0.05]),
+ ('BrightYellow', [1.0, 0.67, 0.0]),
+ ('WhiteGray', [0.9, 0.9, 0.9]),
+ ('WhiteMagenta', [0.8, 0.48, 1.0]),
+ ('WhiteYellow', [1.0, 0.75, 0.17]),
+ ('WhitePurple', [0.67, 0.6, 1.0]),
+ ('DarkRed', [0.46, 0.1, 0.1]),
+ ('DarkGreen', [0.1, 0.5, 0.1]),
+ ('DarkBlue', [0.1, 0.2, 0.5]),
+ ('DarkOrange', [0.845, 0.179, 0.102])]
+
+class vtkTimerCallback():
+
+ def __init__(self, filenames, saveimage=False, volume=False, txt=None):
+ self.timer_count = 0
+ self.filenames = filenames
+ self.timer_id = None
+ self.txt = txt
+ self.saveimage = saveimage
+ self.volume = volume
+ self.running = True
+
+ def filename(self):
+ return self.filenames[min(self.timer_count, len(self.filenames) - 1)]
+
+ def stop(self, iren):
+ if self.timer_id is not None:
+ iren.DestroyTimer(self.timer_id)
+
+ def update(self, renWin):
+ if (len(self.filenames) <= self.timer_count
+ or not os.path.isfile(self.filenames[self.timer_count])):
+ return False
+ filename = self.filename()
+
+ renWin.SetWindowName(filename)
+ ren = renWin.GetRenderers().GetFirstRenderer()
+ remove_all_actors_and_volumes(ren)
+ w = ecell4.util.load_world(filename)
+ if self.volume:
+ add_volume(w, ren)
+ else:
+ add_actors(w, ren, source)
+ if self.txt is not None:
+ self.txt.SetInput("t={0:g}".format(w.t()))
+
+ # camera = ren.GetActiveCamera()
+ # print(camera.GetPosition(), camera.GetFocalPoint())
+ # # (0.03282041493100417, -0.04556241788024047, 1.2086963582474413)
+ # # (0.0, 0.0, 0.0)
+
+ renWin.Render()
+
+ if self.saveimage:
+ screenshot(renWin, os.path.splitext(filename)[0] + '.png')
+
+ self.timer_count += 1
+ return True
+
+ def execute(self, iren, event=None):
+ if not self.running:
+ return
+
+ renWin = iren.GetRenderWindow()
+ if not self.update(renWin):
+ self.stop(iren)
+ return
+
+def remove_all_actors_and_volumes(ren):
+ actors = ren.GetActors()
+ while actors.GetNumberOfItems() > 0:
+ actor = actors.GetLastActor()
+ ren.RemoveActor(actor)
+ actors.RemoveItem(actor)
+
+ volumes = ren.GetVolumes()
+ volumes.InitTraversal()
+ while True:
+ volume = volumes.GetNextVolume()
+ if volume is None:
+ break
+ ren.RemoveVolume(volume)
+
+def list_species(w):
+ #XXX: This would be a bit slow to list all species within a World
+ species_list = [p.species().serial() for pid, p in w.list_particles()]
+ species_list = sorted(set(species_list), key=species_list.index) # XXX: pick unique ones
+ species_list = [ecell4.core.Species(serial) for serial in species_list]
+ return species_list
+
+def add_actors(w, ren, source):
+ ren.SetBackground(0.2, 0.3, 0.4)
+
+ L = max(w.edge_lengths())
+ shift = w.edge_lengths() / L * 0.5
+
+ for cnt, sp in enumerate(list_species(w)):
+ particles = w.list_particles(sp)
+ points = vtk.vtkPoints()
+ points.SetNumberOfPoints(len(particles))
+ for i, (pid, p) in enumerate(particles):
+ pos = tuple(p.position() / L - shift)
+ points.SetPoint(i, pos[0], pos[1], pos[2])
+
+ polydata = vtk.vtkPolyData()
+ polydata.SetPoints(points)
+
+ atoms = vtk.vtkGlyph3D()
+ atoms.SetInput(polydata)
+ atoms.SetSource(source.GetOutput())
+ atoms.SetScaleFactor(1.0)
+ atoms.SetScaleModeToScaleByScalar()
+
+ # mapper
+ mapper = vtk.vtkPolyDataMapper()
+ if vtk.VTK_MAJOR_VERSION <= 5:
+ mapper.SetInput(atoms.GetOutput())
+ else:
+ mapper.SetInputConnection(atoms.GetOutputPort())
+
+ # actor
+ actor = vtk.vtkActor()
+ actor.GetProperty().SetColor(*colors[cnt % len(colors)][1])
+ actor.SetMapper(mapper)
+
+ # assign actor to the renderer
+ ren.AddActor(actor)
+
+def add_volume(w, ren, N=50, c=(0, 1, 0)):
+ L = max(w.edge_lengths())
+ shift = w.edge_lengths() / L * 0.5
+
+ tmp = numpy.zeros([N, N, N], dtype=float)
+ for sp in list_species(w):
+ # for serial in ("MinD_M", "MinDE"):
+ # sp = ecell4.core.Species(serial)
+ for pid, p in w.list_particles(sp):
+ pos = p.position() / L - shift
+ pos = (pos + ecell4.core.Real3(0.5, 0.5, 0.5)) * N
+ tmp[int(pos[2])][int(pos[1])][int(pos[0])] += 1
+
+ data_matrix = numpy.zeros([N, N, N], dtype=numpy.uint8)
+ if tmp.max() > 0:
+ norm = 255 / tmp.max()
+ tmp *= norm
+ for x in range(N):
+ for y in range(N):
+ for z in range(N):
+ data_matrix[x][y][z] = numpy.uint8(tmp[x][y][z])
+ del tmp
+
+ dataImporter = vtk.vtkImageImport()
+ data_string = data_matrix.tostring()
+ dataImporter.CopyImportVoidPointer(data_string, len(data_string))
+ dataImporter.SetDataScalarTypeToUnsignedChar()
+ dataImporter.SetNumberOfScalarComponents(1)
+ (l, m, n) = data_matrix.shape
+ dataImporter.SetDataExtent(0, l - 1, 0, m - 1, 0, n - 1)
+ dataImporter.SetWholeExtent(0, l - 1, 0, m - 1, 0, n - 1)
+
+ alphaChannelFunc = vtk.vtkPiecewiseFunction()
+ # alphaChannelFunc.AddPoint(0, 0.0)
+ # alphaChannelFunc.AddPoint(50, 0.05)
+ # alphaChannelFunc.AddPoint(100, 0.1)
+ # alphaChannelFunc.AddPoint(150, 0.2)
+ # alphaChannelFunc.AddPoint(0, 0.0)
+ # alphaChannelFunc.AddPoint(1, 0.05)
+ # alphaChannelFunc.AddPoint(data_matrix.max(), 0.05)
+ alphaChannelFunc.AddPoint(0, 0.0)
+ alphaChannelFunc.AddPoint(1, 0.255 / 255)
+ alphaChannelFunc.AddPoint(255, 0.255)
+
+ colorFunc = vtk.vtkColorTransferFunction()
+ # colorFunc.AddRGBPoint(50, 1.0, 0.0, 0.0)
+ # colorFunc.AddRGBPoint(100, 0.0, 1.0, 0.0)
+ # colorFunc.AddRGBPoint(150, 0.0, 0.0, 1.0)
+ if data_matrix.max() > 0:
+ colorFunc.AddRGBPoint(data_matrix.max(), *c)
+
+ volumeProperty = vtk.vtkVolumeProperty()
+ volumeProperty.SetColor(colorFunc)
+ volumeProperty.SetScalarOpacity(alphaChannelFunc)
+
+ compositeFunction = vtk.vtkVolumeRayCastCompositeFunction()
+ volumeMapper = vtk.vtkVolumeRayCastMapper()
+ volumeMapper.SetVolumeRayCastFunction(compositeFunction)
+ volumeMapper.SetInputConnection(dataImporter.GetOutputPort())
+
+ volume = vtk.vtkVolume()
+ volume.SetMapper(volumeMapper)
+ volume.SetProperty(volumeProperty)
+ ren.AddVolume(volume)
+
+def screenshot(renWin, filename):
+ # ffmpeg -r 15 -i input%03d.png -qscale 0 output.mp4
+ w2if = vtk.vtkWindowToImageFilter()
+ w2if.SetInput(renWin)
+ w2if.Update()
+
+ writer = vtk.vtkPNGWriter()
+ writer.SetFileName(filename)
+ writer.SetInput(w2if.GetOutput())
+ writer.Write()
+
+
+if __name__ == "__main__":
+ parser = argparse.ArgumentParser(
+ description='Visualizing HDF5s with VTK.')
+ parser.add_argument(
+ 'filenames', metavar='filename', type=str, nargs='+',
+ help='HDF5 filenames for visualizing')
+ parser.add_argument(
+ '--radius', '-r', metavar='radius', type=float, default=0.002,
+ help='a default radius rescaled')
+ parser.add_argument(
+ '--resolution', '-R', metavar='res', type=int, default=None,
+ help='a resolution for a sphere')
+ parser.add_argument(
+ '--with-nolabel', action='store_true', dest='nolabel',
+ help='whether displaying a label for the time or not')
+ parser.add_argument(
+ '--save-image', action='store_true', dest='saveimage',
+ help='whether saving a screenshot for each view')
+ parser.add_argument(
+ '--volume', '-V', action='store_true', dest='volume',
+ help='enable volume rendering')
+ parser.add_argument(
+ '--offscreen', action='store_true', dest='offscreen',
+ help='enable offscreen rendering')
+ parser.add_argument(
+ '--interval', metavar='dt', type=int, default=100,
+ help='an interval to switch and update HDF5 files in milliseconds')
+ args = parser.parse_args()
+
+ filenames = args.filenames
+ filenames.sort()
+ res = args.resolution
+ nolabel = args.nolabel
+ dt = args.interval
+ radius = args.radius
+ saveimage = args.saveimage
+ offscreen = args.offscreen
+ if offscreen:
+ saveimage = True
+ volume = args.volume
+
+ # create a rendering window and renderer
+ renWin = vtk.vtkRenderWindow()
+ renWin.SetSize(768, 432)
+ if offscreen:
+ renWin.SetOffScreenRendering(True)
+ ren = vtk.vtkRenderer()
+ renWin.AddRenderer(ren)
+
+ # create source
+ if res is None:
+ source = vtk.vtkPointSource()
+ source.SetRadius(radius)
+ else:
+ source = vtk.vtkSphereSource()
+ source.SetThetaResolution(res)
+ source.SetPhiResolution(res)
+ source.SetRadius(radius)
+
+ if not nolabel:
+ txt = vtk.vtkTextActor()
+ txt.SetInput("t={0:g}".format(0.0))
+ txtprop = txt.GetTextProperty()
+ txtprop.SetFontFamilyToArial()
+ txtprop.SetFontSize(18)
+ txtprop.SetColor(1, 1, 1)
+ txt.SetDisplayPosition(20, 30)
+ ren.AddActor(txt)
+
+ if not offscreen:
+ # create a renderwindowinteractor
+ iren = vtk.vtkRenderWindowInteractor()
+ iren.SetRenderWindow(renWin)
+ # enable user interface interactor
+ iren.Initialize()
+
+
+ # Sign up to receive TimerEvent
+ cb = vtkTimerCallback(filenames, saveimage, volume, None if nolabel else txt)
+
+ def keypress_callback_func(obj, event):
+ global cb
+ key = obj.GetKeySym()
+ if key == 'space':
+ cb.running = not cb.running
+
+ # add keyboard interface, initialize, and start the interactor
+ iren.AddObserver("KeyPressEvent", keypress_callback_func)
+
+ if not offscreen:
+ cb.execute(iren)
+ cb.timer_count = 0
+ cb.running = False
+
+ if len(filenames) > 1:
+ iren.AddObserver('TimerEvent', cb.execute)
+ cb.timer_id = iren.CreateRepeatingTimer(dt)
+ #start the interaction and timer
+ iren.Start()
+ else:
+ while cb.update(renWin):
+ print(cb.filename())
diff --git a/python/lib/ecell4/extras.pxd b/python/lib/ecell4/extras.pxd
new file mode 100644
index 0000000..057d840
--- /dev/null
+++ b/python/lib/ecell4/extras.pxd
@@ -0,0 +1,4 @@
+from libcpp.string cimport string
+
+cdef extern from "ecell4/core/extras.hpp" namespace "ecell4::extras":
+ string load_version_information(string&) except+
diff --git a/python/lib/ecell4/functions.pxd b/python/lib/ecell4/functions.pxd
new file mode 100644
index 0000000..be8ba53
--- /dev/null
+++ b/python/lib/ecell4/functions.pxd
@@ -0,0 +1,6 @@
+from types cimport *
+
+
+cdef extern from "ecell4/core/functions.hpp" namespace "ecell4":
+ Real cbrt(const Real&)
+
diff --git a/python/lib/ecell4/gillespie.pxd b/python/lib/ecell4/gillespie.pxd
new file mode 100644
index 0000000..1a2c356
--- /dev/null
+++ b/python/lib/ecell4/gillespie.pxd
@@ -0,0 +1,113 @@
+from libcpp.string cimport string
+from libcpp cimport bool
+
+from core cimport *
+
+
+## Cpp_ReactionInfo
+cdef extern from "ecell4/gillespie/GillespieSimulator.hpp" namespace "ecell4::gillespie":
+ cdef cppclass Cpp_ReactionInfo "ecell4::gillespie::ReactionInfo":
+ Cpp_ReactionInfo(Real, vector[Cpp_Species], vector[Cpp_Species])
+ Cpp_ReactionInfo(Cpp_ReactionInfo&)
+ Real t()
+ vector[Cpp_Species] reactants()
+ vector[Cpp_Species] products()
+
+## ReactionInfo
+# a python wrapper for Cpp_ReactionInfo
+cdef class ReactionInfo:
+ cdef Cpp_ReactionInfo* thisptr
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri)
+
+## Cpp_GillespieWorld
+# ecell4::gillespie::GillespieWorld
+cdef extern from "ecell4/gillespie/GillespieWorld.hpp" namespace "ecell4::gillespie":
+ cdef cppclass Cpp_GillespieWorld "ecell4::gillespie::GillespieWorld":
+ Cpp_GillespieWorld() except +
+ Cpp_GillespieWorld(Cpp_Real3&) except +
+ Cpp_GillespieWorld(string&) except +
+ Cpp_GillespieWorld(Cpp_Real3&, shared_ptr[Cpp_RandomNumberGenerator]) except +
+ void set_t(Real)
+ Real t()
+ Real volume()
+ void reset(Cpp_Real3&)
+ Cpp_Real3& edge_lengths()
+ Cpp_Real3 actual_lengths()
+ Real get_value(Cpp_Species&)
+ Real get_value_exact(Cpp_Species&)
+ void set_value(Cpp_Species&, Real)
+ Integer num_molecules(Cpp_Species &)
+ Integer num_molecules_exact(Cpp_Species &)
+ vector[Cpp_Species] list_species()
+ void add_molecules(Cpp_Species &sp, Integer &num)
+ void add_molecules(Cpp_Species &sp, Integer &num, shared_ptr[Cpp_Shape])
+ void remove_molecules(Cpp_Species &sp, Integer &num)
+ void save(string) except +
+ void load(string)
+ void bind_to(shared_ptr[Cpp_Model])
+ shared_ptr[Cpp_RandomNumberGenerator] rng()
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Particle& p)
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Species& sp, Cpp_Real3& pos)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles_exact(Cpp_Species& sp)
+
+## GillespieWorld
+# a python wrapper for Cpp_GillespieWorld
+cdef class GillespieWorld:
+ cdef shared_ptr[Cpp_GillespieWorld]* thisptr
+
+cdef GillespieWorld GillespieWorld_from_Cpp_GillespieWorld(
+ shared_ptr[Cpp_GillespieWorld] m)
+
+## Cpp_GillespieSimulator
+# ecell4::gillespie::GillespieSimulator
+cdef extern from "ecell4/gillespie/GillespieSimulator.hpp" namespace "ecell4::gillespie":
+ cdef cppclass Cpp_GillespieSimulator "ecell4::gillespie::GillespieSimulator":
+ Cpp_GillespieSimulator(
+ shared_ptr[Cpp_Model], shared_ptr[Cpp_GillespieWorld]) except +
+ Cpp_GillespieSimulator(
+ shared_ptr[Cpp_GillespieWorld]) except +
+ Integer num_steps()
+ void step() except +
+ bool step(Real) except +
+ Real t()
+ void set_t(Real)
+ void set_dt(Real)
+ Real dt()
+ Real next_time()
+ bool check_reaction()
+ vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] last_reactions()
+ void initialize()
+ # Cpp_GSLRandomNumberGenerator& rng()
+ shared_ptr[Cpp_Model] model()
+ shared_ptr[Cpp_GillespieWorld] world()
+ void run(Real) except +
+ void run(Real, shared_ptr[Cpp_Observer]) except +
+ void run(Real, vector[shared_ptr[Cpp_Observer]]) except +
+
+## GillespieSimulator
+# a python wrapper for Cpp_GillespieSimulator
+cdef class GillespieSimulator:
+ cdef Cpp_GillespieSimulator* thisptr
+
+cdef GillespieSimulator GillespieSimulator_from_Cpp_GillespieSimulator(Cpp_GillespieSimulator* s)
+
+## Cpp_GillespieFactory
+# ecell4::gillespie::GillespieFactory
+cdef extern from "ecell4/gillespie/GillespieFactory.hpp" namespace "ecell4::gillespie":
+ cdef cppclass Cpp_GillespieFactory "ecell4::gillespie::GillespieFactory":
+ Cpp_GillespieFactory() except +
+ Cpp_GillespieWorld* create_world()
+ Cpp_GillespieWorld* create_world(string)
+ Cpp_GillespieWorld* create_world(Cpp_Real3&)
+ Cpp_GillespieWorld* create_world(shared_ptr[Cpp_Model])
+ Cpp_GillespieSimulator* create_simulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_GillespieWorld])
+ Cpp_GillespieSimulator* create_simulator(shared_ptr[Cpp_GillespieWorld])
+ Cpp_GillespieFactory* rng_ptr(shared_ptr[Cpp_RandomNumberGenerator]&)
+
+## GillespieFactory
+# a python wrapper for Cpp_GillespieFactory
+cdef class GillespieFactory:
+ cdef Cpp_GillespieFactory* thisptr
diff --git a/python/lib/ecell4/gillespie.pyx b/python/lib/ecell4/gillespie.pyx
new file mode 100644
index 0000000..8448359
--- /dev/null
+++ b/python/lib/ecell4/gillespie.pyx
@@ -0,0 +1,741 @@
+import collections
+from cython cimport address
+from cython.operator cimport dereference as deref, preincrement as inc
+from ecell4.core cimport *
+
+
+## ReactionInfo
+cdef class ReactionInfo:
+ """A class stores detailed information about a reaction in gillespie.
+
+ ReactionInfo(t, reactants, products)
+
+ """
+
+ def __init__(self, Real t, reactants, products):
+ """Constructor.
+
+ Args:
+ t (Real): A time when a reaction occurred
+ reactants (list): A list of reactants.
+ Reactants are given as a ``Species``.
+ products (list): A list of products.
+ Products are given as a ``Species``.
+
+ """
+ pass #XXX: only used for doc string
+
+ def __cinit__(self, Real t, reactants, products):
+ cdef vector[Cpp_Species] reactants_
+ cdef vector[Cpp_Species] products_
+
+ for sp in reactants:
+ reactants_.push_back(deref((<Species>sp).thisptr))
+ for sp in products:
+ products_.push_back(deref((<Species>sp).thisptr))
+
+ self.thisptr = new Cpp_ReactionInfo(t, reactants_, products_)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def t(self):
+ """Return a time when a reaction occurred."""
+ return self.thisptr.t()
+
+ def reactants(self):
+ """Return a list of reactants
+
+ Returns:
+ list: A list of ``Species``.
+
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.reactants()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def products(self):
+ """Return a list of products
+
+ Returns:
+ list: A list of ``Species``.
+
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.products()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def __reduce__(self):
+ print(ReactionInfo, (self.t(), self.reactants(), self.products()))
+ return (ReactionInfo, (self.t(), self.reactants(), self.products()))
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri):
+ cdef Cpp_ReactionInfo *new_obj = new Cpp_ReactionInfo(<Cpp_ReactionInfo> deref(ri))
+ r = ReactionInfo(0, [], [])
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+## GillespieWorld
+# a python wrapper for Cpp_GillespieWorld
+cdef class GillespieWorld:
+ """A class containing the properties of the gillespie world.
+
+ GillespieWorld(edge_lengths=None, GSLRandomNumberGenerator rng=None)
+
+ """
+
+ def __init__(self, edge_lengths = None, GSLRandomNumberGenerator rng = None):
+ """Constructor.
+
+ Parameters
+ ----------
+ edge_lengths : Real3, optional
+ A size of the World.
+ rng : GSLRandomNumberGenerator, optional
+ A random number generator.
+
+ """
+ pass
+
+ def __cinit__(self, edge_lengths = None, GSLRandomNumberGenerator rng = None):
+ cdef string filename
+
+ if edge_lengths is None:
+ self.thisptr = new shared_ptr[Cpp_GillespieWorld](new Cpp_GillespieWorld())
+ elif rng is None:
+ if isinstance(edge_lengths, Real3):
+ self.thisptr = new shared_ptr[Cpp_GillespieWorld](
+ new Cpp_GillespieWorld(deref((<Real3>edge_lengths).thisptr)))
+ else:
+ filename = tostring(edge_lengths)
+ self.thisptr = new shared_ptr[Cpp_GillespieWorld](
+ new Cpp_GillespieWorld(filename))
+ else:
+ # XXX: GSLRandomNumberGenerator -> RandomNumberGenerator
+ self.thisptr = new shared_ptr[Cpp_GillespieWorld](
+ new Cpp_GillespieWorld(
+ deref((<Real3>edge_lengths).thisptr), deref(rng.thisptr)))
+
+ def __dealloc__(self):
+ # XXX: Here, we release shared pointer,
+ # and if reference count to the GillespieWorld object,
+ # it will be released automatically.
+ del self.thisptr
+
+ def set_t(self, Real t):
+ """set_t(t)
+
+ Set the value of the time of the world.
+
+ Parameters
+ ----------
+ t : Real
+ the time of the world
+
+ """
+ self.thisptr.get().set_t(t)
+
+ def t(self):
+ """Return the time of the world."""
+ return self.thisptr.get().t()
+
+ def edge_lengths(self):
+ """edge_lengths() -> Real3
+
+ Return the edge lengths of the world.
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def actual_lengths(self):
+ """actual_lengths() -> Real3
+
+ Return the actual edge lengths of the world.
+ Same as ``edge_lengths``.
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().actual_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def volume(self):
+ """Return the volume of the world."""
+ return self.thisptr.get().volume()
+
+ def get_value(self, Species sp):
+ """get_value(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value(deref(sp.thisptr))
+
+ def get_value_exact(self, Species sp):
+ """get_value_exact(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value_exact(deref(sp.thisptr))
+
+ def num_molecules(self, Species sp):
+ """num_molecules(sp) -> Integer
+
+ Return the number of molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ the number of molecules (of a given species)
+
+ """
+ # if sp is None:
+ # return self.thisptr.get().num_molecules()
+ # else:
+ # return self.thisptr.get().num_molecules(deref(sp.thisptr))
+ return self.thisptr.get().num_molecules(deref(sp.thisptr))
+
+ def set_value(self, Species sp, Real value):
+ """set_value(sp, value)
+
+ Set the value of the given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you set
+ value : Real
+ a value set
+
+ """
+ self.thisptr.get().set_value(deref(sp.thisptr), value)
+
+ def num_molecules_exact(self, Species sp):
+ """num_molecules_exact(sp) -> Integer
+
+ Return the number of molecules of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ the number of molecules of a given species
+
+ """
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr))
+
+ def add_molecules(self, Species sp, Integer num, shape=None):
+ """add_molecules(sp, num, shape=None)
+
+ Add some molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species of molecules to add
+ num : Integer
+ the number of molecules to add
+ shape : Shape, optional
+ a shape to add molecules on [not supported yet]
+
+ """
+ if shape is None:
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num)
+ else:
+ self.thisptr.get().add_molecules(
+ deref(sp.thisptr), num, deref((<Shape>(shape.as_base())).thisptr))
+
+ def remove_molecules(self, Species sp, Integer num):
+ """remove_molecules(sp, num)
+
+ Remove the molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules to remove
+ num : Integer
+ a number of molecules to be removed
+
+ """
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num)
+
+ def list_species(self):
+ """Return a list of species."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def new_particle(self, arg1, Real3 arg2=None):
+ """new_particle(arg1, arg2=None) -> (ParticleID, Particle)
+
+ Create a new particle.
+
+ Parameters
+ ----------
+ arg1 : Particle
+ A particle to be placed.
+
+ or
+
+ arg1 : Species
+ A species of a particle
+ arg2 : Real3
+ A position to place a particle
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle of a new particle
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Particle], bool] retval
+
+ if arg2 is None:
+ retval = self.thisptr.get().new_particle(deref((<Particle> arg1).thisptr))
+ else:
+ retval = self.thisptr.get().new_particle(deref((<Species> arg1).thisptr), deref(arg2.thisptr))
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Particle_from_Cpp_Particle(address(retval.first.second))), retval.second)
+
+ def list_particles(self, Species sp = None):
+ """list_particles(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles.
+ A position of each particle is randomly generated.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ the species of particles to list up
+ If no species is given, return the whole list of particles.
+
+ Returns
+ -------
+ list:
+ the list of particles (of the given species)
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ if sp is None:
+ particles = self.thisptr.get().list_particles()
+ else:
+ particles = self.thisptr.get().list_particles(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_particles_exact(self, Species sp):
+ """list_particles_exact(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles of a given species.
+ A position of each particle is randomly generated.
+
+ Parameters
+ ----------
+ sp : Species
+ the species of particles to list up
+
+ Returns
+ -------
+ list:
+ the list of particles of a given species
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.get().list_particles_exact(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def save(self, filename):
+ """save(filename)
+
+ Save self to a HDF5 file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename
+
+ """
+ self.thisptr.get().save(tostring(filename))
+
+ def load(self, filename):
+ """load(filename)
+
+ Load self from a HDF5 file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename
+
+ """
+ self.thisptr.get().load(tostring(filename))
+
+ def bind_to(self, m):
+ """bind_to(m)
+
+ Bind a model to the world
+
+ Parameters
+ ----------
+ m : Model
+ a model to bind
+
+ """
+ self.thisptr.get().bind_to(Cpp_Model_from_Model(m))
+
+ def rng(self):
+ """Return a random number generator object."""
+ return GSLRandomNumberGenerator_from_Cpp_RandomNumberGenerator(
+ self.thisptr.get().rng())
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ retval = Space()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Space](
+ <shared_ptr[Cpp_Space]>deref(self.thisptr))
+ return retval
+
+cdef GillespieWorld GillespieWorld_from_Cpp_GillespieWorld(
+ shared_ptr[Cpp_GillespieWorld] w):
+ r = GillespieWorld(Real3(1, 1, 1))
+ r.thisptr.swap(w)
+ return r
+
+## GillespieSimulator
+# a python wrapper for Cpp_GillespieSimulator
+cdef class GillespieSimulator:
+ """ A class running the simulation with the gillespie algorithm.
+
+ GillespieSimulator(m, w)
+
+ """
+
+ def __init__(self, m, GillespieWorld w=None):
+ """GillespieSimulator(m, w)
+ GillespieSimulator(w)
+
+ Constructor.
+
+ Parameters
+ ----------
+ m : Model
+ A model
+ w : GillespieWorld
+ A world
+
+ """
+ pass
+
+ def __cinit__(self, m, GillespieWorld w=None):
+ if w is None:
+ self.thisptr = new Cpp_GillespieSimulator(
+ deref((<GillespieWorld>m).thisptr))
+ else:
+ self.thisptr = new Cpp_GillespieSimulator(
+ Cpp_Model_from_Model(m), deref(w.thisptr))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.num_steps()
+
+ def step(self, upto = None):
+ """step(upto=None) -> bool
+
+ Step the simulation.
+
+ Parameters
+ ----------
+ upto : Real, optional
+ the time which to step the simulation up to
+
+ Returns
+ -------
+ bool:
+ True if the simulation did not reach the given time.
+ When upto is not given, nothing will be returned.
+
+ """
+ if upto is None:
+ self.thisptr.step()
+ else:
+ return self.thisptr.step(<Real> upto)
+
+ def t(self):
+ """Return the time."""
+ return self.thisptr.t()
+
+ def dt(self):
+ """Return the step interval."""
+ return self.thisptr.dt()
+
+ def next_time(self):
+ """Return the scheduled time for the next step."""
+ return self.thisptr.next_time()
+
+ def check_reaction(self):
+ """Return if any reaction occurred at the last step, or not."""
+ return self.thisptr.check_reaction()
+
+ def last_reactions(self):
+ """last_reactions() -> [(ReactionRule, ReactionInfo)]
+
+ Return reactions occuring at the last step.
+
+ Returns
+ -------
+ list:
+ the list of reaction rules and infos.
+
+ """
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] reactions = self.thisptr.last_reactions()
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]].iterator it = reactions.begin()
+ retval = []
+ while it != reactions.end():
+ retval.append((
+ ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it).first))),
+ ReactionInfo_from_Cpp_ReactionInfo(
+ <Cpp_ReactionInfo*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def set_t(self, Real new_t):
+ """set_t(t)
+
+ Set the current time.
+
+ Parameters
+ ----------
+ t : Real
+ a current time.
+
+ """
+ self.thisptr.set_t(new_t)
+
+ def set_dt(self, Real dt):
+ """set_dt(dt)
+
+ Set a step interval.
+
+ Parameters
+ ----------
+ dt : Real
+ a step interval
+
+ """
+ self.thisptr.set_dt(dt)
+
+ def initialize(self):
+ """Initialize the simulator."""
+ self.thisptr.initialize()
+
+ def model(self):
+ """Return the model bound."""
+ return Model_from_Cpp_Model(self.thisptr.model())
+
+ def world(self):
+ """Return the world bound."""
+ return GillespieWorld_from_Cpp_GillespieWorld(self.thisptr.world())
+
+ def run(self, Real duration, observers=None):
+ """run(duration, observers)
+
+ Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ a duration for running a simulation.
+ A simulation is expected to be stopped at t() + duration.
+ observers : list of Obeservers, optional
+ observers
+
+ """
+ cdef vector[shared_ptr[Cpp_Observer]] tmp
+
+ if observers is None:
+ self.thisptr.run(duration)
+ elif isinstance(observers, collections.Iterable):
+ for obs in observers:
+ tmp.push_back(deref((<Observer>(obs.as_base())).thisptr))
+ self.thisptr.run(duration, tmp)
+ else:
+ self.thisptr.run(duration,
+ deref((<Observer>(observers.as_base())).thisptr))
+
+cdef GillespieSimulator GillespieSimulator_from_Cpp_GillespieSimulator(Cpp_GillespieSimulator* s):
+ r = GillespieSimulator(
+ Model_from_Cpp_Model(s.model()), GillespieWorld_from_Cpp_GillespieWorld(s.world()))
+ del r.thisptr
+ r.thisptr = s
+ return r
+
+## GillespieFactory
+# a python wrapper for Cpp_GillespieFactory
+cdef class GillespieFactory:
+ """ A factory class creating a GillespieWorld instance and a GillespieSimulator instance.
+
+ GillespieFactory()
+
+ """
+
+ def __init__(self):
+ """Constructor."""
+ pass
+
+ def __cinit__(self):
+ self.thisptr = new Cpp_GillespieFactory()
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def rng(self, GSLRandomNumberGenerator rng):
+ """rng(GSLRandomNumberGenerator) -> GillespieFactory
+
+ Set a random number generator, and return self.
+
+ """
+ cdef Cpp_GillespieFactory *ptr = self.thisptr.rng_ptr(deref(rng.thisptr))
+ assert ptr == self.thisptr
+ return self
+
+ def create_world(self, arg1=None):
+ """create_world(arg1=None) -> GillespieWorld
+
+ Return a GillespieWorld instance.
+
+ Parameters
+ ----------
+ arg1 : Real3
+ The lengths of edges of a GillespieWorld created
+
+ or
+
+ arg1 : str
+ The path of a HDF5 file for GillespieWorld
+
+ Returns
+ -------
+ GillespieWorld:
+ the created world
+
+ """
+ if arg1 is None:
+ return GillespieWorld_from_Cpp_GillespieWorld(
+ shared_ptr[Cpp_GillespieWorld](self.thisptr.create_world()))
+ elif isinstance(arg1, Real3):
+ return GillespieWorld_from_Cpp_GillespieWorld(
+ shared_ptr[Cpp_GillespieWorld](
+ self.thisptr.create_world(deref((<Real3>arg1).thisptr))))
+ elif isinstance(arg1, str):
+ return GillespieWorld_from_Cpp_GillespieWorld(
+ shared_ptr[Cpp_GillespieWorld](self.thisptr.create_world(<string>(arg1))))
+ else:
+ return GillespieWorld_from_Cpp_GillespieWorld(
+ shared_ptr[Cpp_GillespieWorld](self.thisptr.create_world(
+ Cpp_Model_from_Model(arg1))))
+
+ def create_simulator(self, arg1, GillespieWorld arg2=None):
+ """create_simulator(arg1, arg2) -> GillespieSimulator
+
+ Return a GillespieSimulator instance.
+
+ Parameters
+ ----------
+ arg1 : GillespieWorld
+ a world
+
+ or
+
+ arg1 : Model
+ a simulation model
+ arg2 : GillespieWorld
+ a world
+
+ Returns
+ -------
+ GillespieSimulator:
+ the created simulator
+
+ """
+ if arg2 is None:
+ return GillespieSimulator_from_Cpp_GillespieSimulator(
+ self.thisptr.create_simulator(deref((<GillespieWorld>arg1).thisptr)))
+ else:
+ return GillespieSimulator_from_Cpp_GillespieSimulator(
+ self.thisptr.create_simulator(
+ Cpp_Model_from_Model(arg1), deref(arg2.thisptr)))
diff --git a/python/lib/ecell4/integer3operators.pxd b/python/lib/ecell4/integer3operators.pxd
new file mode 100644
index 0000000..a8fa601
--- /dev/null
+++ b/python/lib/ecell4/integer3operators.pxd
@@ -0,0 +1,18 @@
+from types cimport Integer, Real
+from core cimport Cpp_Integer3
+
+
+## Cpp_Integer3
+# ecell4::Integer3
+cdef extern from "ecell4/core/Integer3.hpp" namespace "ecell4":
+ Cpp_Integer3 add(Cpp_Integer3, Cpp_Integer3)
+ Cpp_Integer3 subtract(Cpp_Integer3, Cpp_Integer3)
+ # Cpp_Integer3 divide(Cpp_Integer3, Integer)
+ Cpp_Integer3 multiply(Cpp_Integer3, Integer)
+ # Cpp_Integer3 modulo(Cpp_Integer3, Integer)
+ # Cpp_Integer3 modulo(Cpp_Integer3, Cpp_Integer3)
+ Cpp_Integer3 abs(Cpp_Integer3)
+ Integer dot_product(Cpp_Integer3, Cpp_Integer3)
+ # Cpp_Integer3 cross_product(Cpp_Integer3, Cpp_Integer3)
+ Integer length_sq(Cpp_Integer3)
+ Real length(Cpp_Integer3)
diff --git a/python/lib/ecell4/meso.pxd b/python/lib/ecell4/meso.pxd
new file mode 100644
index 0000000..cb83e07
--- /dev/null
+++ b/python/lib/ecell4/meso.pxd
@@ -0,0 +1,149 @@
+from libcpp.string cimport string
+from libcpp cimport bool
+
+from core cimport *
+
+
+## Cpp_ReactionInfo
+cdef extern from "ecell4/meso/MesoscopicSimulator.hpp" namespace "ecell4::meso":
+ cdef cppclass Cpp_ReactionInfo "ecell4::meso::ReactionInfo":
+ Cpp_ReactionInfo(Real, vector[Cpp_Species], vector[Cpp_Species], Integer)
+ Cpp_ReactionInfo(Cpp_ReactionInfo&)
+ Real t()
+ vector[Cpp_Species] reactants()
+ vector[Cpp_Species] products()
+ Integer coordinate()
+
+## ReactionInfo
+# a python wrapper for Cpp_ReactionInfo
+cdef class ReactionInfo:
+ cdef Cpp_ReactionInfo* thisptr
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri)
+
+## Cpp_MesoscopicWorld
+# ecell4::meso::MesoscopicWorld
+cdef extern from "ecell4/meso/MesoscopicWorld.hpp" namespace "ecell4::meso":
+ cdef cppclass Cpp_MesoscopicWorld "ecell4::meso::MesoscopicWorld":
+ Cpp_MesoscopicWorld() except +
+ Cpp_MesoscopicWorld(Cpp_Real3&) except +
+ Cpp_MesoscopicWorld(string&) except +
+ Cpp_MesoscopicWorld(Cpp_Real3&, Cpp_Integer3&) except +
+ Cpp_MesoscopicWorld(Cpp_Real3&, Cpp_Integer3&,
+ shared_ptr[Cpp_RandomNumberGenerator]) except +
+ Cpp_MesoscopicWorld(Cpp_Real3&, Real&) except +
+ Cpp_MesoscopicWorld(Cpp_Real3&, Real&,
+ shared_ptr[Cpp_RandomNumberGenerator]) except +
+ void set_t(Real)
+ Real t()
+ Real volume()
+ Real subvolume()
+ Integer num_subvolumes()
+ Integer num_subvolumes(Cpp_Species&)
+ void reset(Cpp_Real3&)
+ Integer global2coord(Cpp_Integer3&)
+ Cpp_Integer3 coord2global(Integer)
+ Cpp_Integer3 position2global(Cpp_Real3&)
+ Integer position2coordinate(Cpp_Real3&)
+ Cpp_Real3& edge_lengths()
+ Cpp_Real3 actual_lengths()
+ Cpp_Integer3 matrix_sizes()
+ Cpp_Real3 subvolume_edge_lengths()
+ void set_value(Cpp_Species&, Real)
+ Real get_value(Cpp_Species&)
+ Real get_value_exact(Cpp_Species&)
+ Integer num_molecules(Cpp_Species &)
+ Integer num_molecules_exact(Cpp_Species &)
+ Integer num_molecules(Cpp_Species &, Integer)
+ Integer num_molecules_exact(Cpp_Species &, Integer)
+ Integer num_molecules(Cpp_Species &, Cpp_Integer3)
+ Integer num_molecules_exact(Cpp_Species &, Cpp_Integer3)
+ vector[Cpp_Species] list_species()
+ vector[Integer] list_coordinates(Cpp_Species&)
+ vector[Integer] list_coordinates_exact(Cpp_Species&)
+ void add_molecules(Cpp_Species &sp, Integer &num, Integer)
+ void remove_molecules(Cpp_Species &sp, Integer &num, Integer)
+ void add_molecules(Cpp_Species &sp, Integer &num, Cpp_Integer3)
+ void remove_molecules(Cpp_Species &sp, Integer &num, Cpp_Integer3)
+ void add_molecules(Cpp_Species &sp, Integer &num)
+ void add_molecules(Cpp_Species &sp, Integer &num, shared_ptr[Cpp_Shape])
+ void add_structure(Cpp_Species&, shared_ptr[Cpp_Shape]) except+
+ Real get_volume(Cpp_Species&)
+ Real get_occupancy(Cpp_Species&, Integer&)
+ Real get_occupancy(Cpp_Species&, Cpp_Integer3&)
+ bool on_structure(Cpp_Species&, Cpp_Integer3&)
+ bool check_structure(Cpp_Species&, Cpp_Integer3&)
+ bool has_structure(Cpp_Species&)
+ void remove_molecules(Cpp_Species &sp, Integer &num)
+ void save(string) except +
+ void load(string) except +
+ void bind_to(shared_ptr[Cpp_Model])
+ shared_ptr[Cpp_RandomNumberGenerator] rng()
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Particle& p)
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Species& sp, Cpp_Real3& pos)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles_exact(Cpp_Species& sp)
+
+## MesoscopicWorld
+# a python wrapper for Cpp_MesoscopicWorld
+cdef class MesoscopicWorld:
+ cdef shared_ptr[Cpp_MesoscopicWorld]* thisptr
+
+cdef MesoscopicWorld MesoscopicWorld_from_Cpp_MesoscopicWorld(
+ shared_ptr[Cpp_MesoscopicWorld] m)
+
+## Cpp_MesoscopicSimulator
+# ecell4::meso::MesoscopicSimulator
+cdef extern from "ecell4/meso/MesoscopicSimulator.hpp" namespace "ecell4::meso":
+ cdef cppclass Cpp_MesoscopicSimulator "ecell4::meso::MesoscopicSimulator":
+ Cpp_MesoscopicSimulator(
+ shared_ptr[Cpp_Model], shared_ptr[Cpp_MesoscopicWorld]) except +
+ Cpp_MesoscopicSimulator(
+ shared_ptr[Cpp_MesoscopicWorld]) except +
+ Integer num_steps()
+ void step() except +
+ bool step(Real) except +
+ Real t()
+ void set_t(Real)
+ void set_dt(Real)
+ Real dt()
+ Real next_time()
+ bool check_reaction()
+ vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] last_reactions()
+ void initialize()
+ # Cpp_GSLRandomNumberGenerator& rng()
+ shared_ptr[Cpp_Model] model()
+ shared_ptr[Cpp_MesoscopicWorld] world()
+ void run(Real) except +
+ void run(Real, shared_ptr[Cpp_Observer]) except +
+ void run(Real, vector[shared_ptr[Cpp_Observer]]) except +
+
+## MesoscopicSimulator
+# a python wrapper for Cpp_MesoscopicSimulator
+cdef class MesoscopicSimulator:
+ cdef Cpp_MesoscopicSimulator* thisptr
+
+cdef MesoscopicSimulator MesoscopicSimulator_from_Cpp_MesoscopicSimulator(Cpp_MesoscopicSimulator* s)
+
+## Cpp_MesoscopicFactory
+# ecell4::meso::MesoscopicFactory
+cdef extern from "ecell4/meso/MesoscopicFactory.hpp" namespace "ecell4::meso":
+ cdef cppclass Cpp_MesoscopicFactory "ecell4::meso::MesoscopicFactory":
+ Cpp_MesoscopicFactory(Cpp_Integer3&, Real) except +
+ Cpp_MesoscopicWorld* create_world()
+ Cpp_MesoscopicWorld* create_world(string)
+ Cpp_MesoscopicWorld* create_world(Cpp_Real3&)
+ Cpp_MesoscopicWorld* create_world(shared_ptr[Cpp_Model])
+ Cpp_MesoscopicSimulator* create_simulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_MesoscopicWorld])
+ Cpp_MesoscopicSimulator* create_simulator(shared_ptr[Cpp_MesoscopicWorld])
+ Cpp_MesoscopicFactory* rng_ptr(shared_ptr[Cpp_RandomNumberGenerator]&)
+ @staticmethod
+ Cpp_Integer3 default_matrix_sizes()
+ @staticmethod
+ Real default_subvolume_length()
+
+## MesoscopicFactory
+# a python wrapper for Cpp_MesoscopicFactory
+cdef class MesoscopicFactory:
+ cdef Cpp_MesoscopicFactory* thisptr
diff --git a/python/lib/ecell4/meso.pyx b/python/lib/ecell4/meso.pyx
new file mode 100644
index 0000000..248302e
--- /dev/null
+++ b/python/lib/ecell4/meso.pyx
@@ -0,0 +1,1065 @@
+import collections
+from cython cimport address
+from cython.operator cimport dereference as deref, preincrement as inc
+from ecell4.core cimport *
+
+
+## ReactionInfo
+cdef class ReactionInfo:
+ """A class stores detailed information about a reaction in meso.
+
+ ReactionInfo(t, reactants, products, coord)
+
+ """
+
+ def __init__(self, Real t, reactants, products, coord):
+ """Constructor.
+
+ Args:
+ t (Real): A time when a reaction occurred.
+ reactants (list): A list of reactants.
+ Reactants are given as a ``Species``.
+ products (list): A list of products.
+ Products are given as a ``Species``.
+ coord (int): A coordinate where a reaction occurred.
+
+ """
+ pass #XXX: only used for doc string
+
+
+ def __cinit__(self, Real t, reactants, products, Integer coord):
+ cdef vector[Cpp_Species] reactants_
+ cdef vector[Cpp_Species] products_
+
+ for sp in reactants:
+ reactants_.push_back(deref((<Species>sp).thisptr))
+ for sp in products:
+ products_.push_back(deref((<Species>sp).thisptr))
+
+ self.thisptr = new Cpp_ReactionInfo(t, reactants_, products_, coord)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def t(self):
+ """Return a time when a reaction occurred."""
+ return self.thisptr.t()
+
+ def coordinate(self):
+ """Return a coordinate where a reaction occurred."""
+ return self.thisptr.coordinate()
+
+ def reactants(self):
+ """Return a list of reactants
+
+ Returns:
+ list: A list of ``Species``.
+
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.reactants()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def products(self):
+ cdef vector[Cpp_Species] species = self.thisptr.products()
+ """Return a list of products
+
+ Returns:
+ list: A list of ``Species``.
+
+ """
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def __reduce__(self):
+ return (ReactionInfo, (self.t(), self.reactants(), self.products(), self.coordinate()))
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri):
+ cdef Cpp_ReactionInfo *new_obj = new Cpp_ReactionInfo(<Cpp_ReactionInfo> deref(ri))
+ r = ReactionInfo(0, [], [], 0)
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+## MesoscopicWorld
+# a python wrapper for Cpp_MesoscopicWorld
+cdef class MesoscopicWorld:
+ """A class containing the properties of the meso world.
+
+ MesoscopicWorld(edge_lengths=None, matrix_sizes=None, GSLRandomNumberGenerator rng=None)
+
+ """
+
+ def __init__(self, edge_lengths = None, matrix_sizes = None,
+ GSLRandomNumberGenerator rng = None):
+ """Constructor.
+
+ Parameters
+ ----------
+ edge_lengths : Real3, optional
+ A size of the World.
+ matrix_sizes : Integer3 or Real, optional
+ A cell size of the space.
+ The number of cells must be larger than 3, in principle.
+ When given as a value, it is assumed to be a edge length of a cell.
+ rng : GSLRandomNumberGenerator, optional
+ A random number generator.
+
+ """
+ pass
+
+ def __cinit__(self, edge_lengths = None,
+ matrix_sizes = None, GSLRandomNumberGenerator rng = None):
+ cdef string filename
+
+ if edge_lengths is None:
+ self.thisptr = new shared_ptr[Cpp_MesoscopicWorld](new Cpp_MesoscopicWorld())
+ elif matrix_sizes is None:
+ if isinstance(edge_lengths, Real3):
+ self.thisptr = new shared_ptr[Cpp_MesoscopicWorld](
+ new Cpp_MesoscopicWorld(deref((<Real3>edge_lengths).thisptr)))
+ else:
+ filename = tostring(edge_lengths)
+ self.thisptr = new shared_ptr[Cpp_MesoscopicWorld](
+ new Cpp_MesoscopicWorld(filename))
+ elif rng is None:
+ if isinstance(matrix_sizes, Integer3):
+ self.thisptr = new shared_ptr[Cpp_MesoscopicWorld](
+ new Cpp_MesoscopicWorld(
+ deref((<Real3>edge_lengths).thisptr),
+ deref((<Integer3>matrix_sizes).thisptr)))
+ else:
+ self.thisptr = new shared_ptr[Cpp_MesoscopicWorld](
+ new Cpp_MesoscopicWorld(
+ deref((<Real3>edge_lengths).thisptr),
+ <Real>matrix_sizes))
+ else:
+ if isinstance(matrix_sizes, Integer3):
+ # XXX: GSLRandomNumberGenerator -> RandomNumberGenerator
+ self.thisptr = new shared_ptr[Cpp_MesoscopicWorld](
+ new Cpp_MesoscopicWorld(
+ deref((<Real3>edge_lengths).thisptr),
+ deref((<Integer3>matrix_sizes).thisptr), deref(rng.thisptr)))
+ else:
+ self.thisptr = new shared_ptr[Cpp_MesoscopicWorld](
+ new Cpp_MesoscopicWorld(
+ deref((<Real3>edge_lengths).thisptr),
+ <Real>matrix_sizes, deref(rng.thisptr)))
+
+ def __dealloc__(self):
+ # XXX: Here, we release shared pointer,
+ # and if reference count to the MesoscopicWorld object,
+ # it will be released automatically.
+ del self.thisptr
+
+ def set_t(self, Real t):
+ """set_t(t)
+
+ Set the value of the time of the world.
+
+ Parameters
+ ----------
+ t : Real
+ The time of the world
+
+ """
+ self.thisptr.get().set_t(t)
+
+ def t(self):
+ """Return the time of the world."""
+ return self.thisptr.get().t()
+
+ def edge_lengths(self):
+ """edge_lengths() -> Real3
+
+ Return the edge lengths of the world.
+
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def actual_lengths(self):
+ """actual_lengths() -> Real3
+
+ Return the actual edge lengths of the world.
+ Same as ``edge_lengths``.
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().actual_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def matrix_sizes(self):
+ """matrix_sizes() -> Integer3
+
+ Return the number of subvolumes along axes.
+
+ """
+ cdef Cpp_Integer3 sizes = self.thisptr.get().matrix_sizes()
+ return Integer3_from_Cpp_Integer3(address(sizes))
+
+ def volume(self):
+ """Return the volume of the world."""
+ return self.thisptr.get().volume()
+
+ def subvolume(self):
+ """Return the subvolume of each cell."""
+ return self.thisptr.get().subvolume()
+
+ def get_value(self, Species sp):
+ """get_value(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value(deref(sp.thisptr))
+
+ def get_value_exact(self, Species sp):
+ """get_value_exact(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value_exact(deref(sp.thisptr))
+
+ def set_value(self, Species sp, Real value):
+ """set_value(sp, value)
+
+ Set the value of the given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you set
+ value : Real
+ a value set
+
+ """
+ self.thisptr.get().set_value(deref(sp.thisptr), value)
+
+ def num_subvolumes(self, sp = None):
+ """num_subvolumes(sp=None) -> Integer
+
+ Return the number of subvolumes.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ A species specifying a structure.
+ When no species is given, return the total number of subvolumes.
+
+ Returns
+ -------
+ Integer:
+ The number of subvolumes.
+
+ """
+ if sp is None:
+ return self.thisptr.get().num_subvolumes()
+ else:
+ return self.thisptr.get().num_subvolumes(deref((<Species>sp).thisptr))
+
+ def subvolume_edge_lengths(self):
+ """Return the edge lengths of a subvolume."""
+ cdef Cpp_Real3 lengths = self.thisptr.get().subvolume_edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def global2coord(self, Integer3 g):
+ """global2coord(g) -> Integer
+
+ Transform a global coordinate to a coordinate.
+
+ Parameters
+ ----------
+ g : Integer3
+ a global coordinate
+
+ Returns
+ -------
+ Integer:
+ A coordinate
+
+ """
+ return self.thisptr.get().global2coord(deref(g.thisptr))
+
+ def coord2global(self, Integer c):
+ """coord2global(coord) -> Integer3
+
+ Transform a coordinate to a global coordinate.
+
+ """
+ cdef Cpp_Integer3 g = self.thisptr.get().coord2global(c)
+ return Integer3_from_Cpp_Integer3(address(g))
+
+ def position2global(self, Real3 pos):
+ """position2global(pos) -> Integer3
+
+ Transform a position to a global coordinate.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position
+
+ Returns
+ -------
+ Integer3:
+ A global coordinate
+
+ """
+ cdef Cpp_Integer3 g = self.thisptr.get().position2global(deref(pos.thisptr))
+ return Integer3_from_Cpp_Integer3(address(g))
+
+ def position2coordinate(self, Real3 pos):
+ """position2coordinate(pos) -> Integer
+
+ Transform a position to a coordinate.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position
+
+ Returns
+ -------
+ Integer:
+ A coordinate
+
+ """
+ return self.thisptr.get().position2coordinate(deref(pos.thisptr))
+
+ def num_molecules(self, Species sp, c = None):
+ """num_molecules(sp, c=None) -> Integer
+
+ Return the number of molecules within the suggested subvolume.
+
+ Parameters
+ ----------
+ sp : Species
+ A species whose molecules you count
+ c : Integer, optional
+ A coordinate.
+
+ Returns
+ -------
+ Integer:
+ The number of molecules (of a given species)
+
+ """
+ if c is None:
+ return self.thisptr.get().num_molecules(deref(sp.thisptr))
+ elif isinstance(c, Integer3):
+ return self.thisptr.get().num_molecules(deref(sp.thisptr), deref((<Integer3>c).thisptr))
+ else:
+ return self.thisptr.get().num_molecules(deref(sp.thisptr), <Integer>c)
+
+ def num_molecules_exact(self, Species sp, c = None):
+ """num_molecules_exact(sp, c=None) -> Integer
+
+ Return the number of molecules within the suggested subvolume.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of molecules to count
+ c : Integer, optional
+ A coordinate.
+
+ Returns
+ -------
+ Integer:
+ The number of molecules of a given species
+
+ """
+ if c is None:
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr))
+ elif isinstance(c, Integer3):
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr), deref((<Integer3>c).thisptr))
+ else:
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr), <Integer>c)
+
+ def add_molecules(self, Species sp, Integer num, c = None):
+ """add_molecules(sp, num, c=None)
+
+ Add some molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species of molecules to add
+ num : Integer
+ the number of molecules to add
+ c : Integer or Shape, optional
+ a coordinate or shape to add molecules on
+
+ """
+ if c is None:
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num)
+ elif isinstance(c, Integer3):
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num, deref((<Integer3>c).thisptr))
+ elif hasattr(c, "as_base"):
+ self.thisptr.get().add_molecules(
+ deref(sp.thisptr), num, deref((<Shape>(c.as_base())).thisptr))
+ else:
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num, <Integer>c)
+
+ def remove_molecules(self, Species sp, Integer num, c = None):
+ """remove_molecules(sp, num, c=None)
+
+ Remove the molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules to remove
+ num : Integer
+ a number of molecules to be removed
+ c : Integer, optional
+ A coordinate.
+
+ """
+ if c is None:
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num)
+ elif isinstance(c, Integer3):
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num, deref((<Integer3>c).thisptr))
+ else:
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num, <Integer>c)
+
+ def add_structure(self, Species sp, shape):
+ """add_structure(sp, shape)
+
+ Add a structure.
+
+ Parameters
+ ----------
+ sp : Species
+ a species suggesting the shape.
+ shape : Shape
+ a shape of the structure.
+
+ """
+ self.thisptr.get().add_structure(
+ deref(sp.thisptr), deref((<Shape>(shape.as_base())).thisptr))
+
+ def get_volume(self, Species sp):
+ """get_volume(sp) -> Real
+
+ Return a volume of the given structure.
+
+ Parameters
+ ----------
+ sp : Species
+ A species for the target structure.
+
+ Returns
+ -------
+ Real:
+ A total volume of subvolumes belonging to the structure.
+
+ """
+ return self.thisptr.get().get_volume(deref(sp.thisptr))
+
+ def has_structure(self, Species sp):
+ """has_structure(sp) -> bool
+
+ Return if the given structure is in the space or not.
+
+ Parameters
+ ----------
+ sp : Species
+ A species for the target structure.
+
+ Returns
+ -------
+ bool:
+ True if the given structure is in self.
+
+ """
+ return self.thisptr.get().has_structure(deref(sp.thisptr))
+
+ def on_structure(self, Species sp, Integer3 g):
+ """on_structure(sp, g) -> bool
+
+ Check if the given species would be on the proper structure at the coordinate.
+
+ Parameters
+ ----------
+ sp : Species
+ a species scheduled to be placed
+ g : Integer3
+ a global coordinate pointing a subvolume
+
+ Returns
+ -------
+ bool:
+ True if it is on the proper structure.
+
+ """
+ return self.thisptr.get().on_structure(deref(sp.thisptr), deref(g.thisptr))
+
+ def check_structure(self, Species sp, Integer3 g):
+ """check_structure(sp, g) -> bool
+
+ Check if the given subvolume is belonging to the structure.
+
+ Parameters
+ ----------
+ sp : Species
+ A species for the target structure.
+ g : Integer3
+ a global coordinate pointing a subvolume
+
+ Returns
+ -------
+ bool:
+ True if the subvolume is belonging to the structure.
+
+ """
+ return self.thisptr.get().check_structure(deref(sp.thisptr), deref(g.thisptr))
+
+ def get_occupancy(self, Species sp, g):
+ """get_occupancy(sp, g) -> Real
+
+ Return the occupancy of the structure in the subvolume.
+
+ Parameters
+ ----------
+ sp : Species
+ A species for the target structure.
+ g : Integer3
+ a global coordinate pointing a subvolume
+
+ Returns
+ -------
+ Real:
+ The occupancy of the structure.
+ As a default, return 1 if the subvolume overlaps with the structure,
+ and return 0 otherwise.
+
+ """
+ if isinstance(g, Integer3):
+ return self.thisptr.get().get_occupancy(
+ deref(sp.thisptr), deref((<Integer3>g).thisptr))
+ else:
+ return self.thisptr.get().get_occupancy(deref(sp.thisptr), <Integer>g)
+
+ def list_species(self):
+ """Return a list of species."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def list_coordinates(self, Species sp):
+ """list_coordinates(sp) -> [Integer]
+
+ Return a list of coordinates of molecules belonging to the given species.
+
+ Parameters
+ ----------
+ sp : Species
+ A species of molecules.
+
+ Returns
+ -------
+ list:
+ A list of coordinates.
+
+ """
+ return self.thisptr.get().list_coordinates(deref(sp.thisptr))
+
+ def list_coordinates_exact(self, Species sp):
+ """list_coordinates_exact(sp) -> [Integer]
+
+ Return a list of coordinates of molecules belonging to the given species.
+
+ Parameters
+ ----------
+ sp : Species
+ A species of molecules.
+
+ Returns
+ -------
+ list:
+ A list of coordinates.
+
+ """
+ return self.thisptr.get().list_coordinates_exact(deref(sp.thisptr))
+
+ def new_particle(self, arg1, Real3 arg2=None):
+ """new_particle(arg1, arg2=None) -> (ParticleID, Particle)
+
+ Create a new particle.
+
+ Parameters
+ ----------
+ arg1 : Particle
+ A particle to be placed.
+
+ or
+
+ arg1 : Species
+ A species of a particle
+ arg2 : Real3
+ A position to place a particle
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle of a new particle
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Particle], bool] retval
+
+ if arg2 is None:
+ retval = self.thisptr.get().new_particle(deref((<Particle> arg1).thisptr))
+ else:
+ retval = self.thisptr.get().new_particle(deref((<Species> arg1).thisptr), deref(arg2.thisptr))
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Particle_from_Cpp_Particle(address(retval.first.second))), retval.second)
+
+ def list_particles(self, Species sp = None):
+ """list_particles(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to list up
+ If no species is given, return the whole list of particles.
+
+ Returns
+ -------
+ list:
+ The list of particles (of the given species)
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ if sp is None:
+ particles = self.thisptr.get().list_particles()
+ else:
+ particles = self.thisptr.get().list_particles(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_particles_exact(self, Species sp):
+ """list_particles_exact(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to list up
+
+ Returns
+ -------
+ list:
+ The list of particles of a given species
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.get().list_particles_exact(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def save(self, filename):
+ """save(filename)
+
+ Save the world to a file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename to save to
+
+ """
+ self.thisptr.get().save(tostring(filename))
+
+ def load(self, filename):
+ """load(filename)
+
+ Load the world from a file.
+
+ Parameters
+ ----------
+ filename : str
+ a filename to load from
+
+ """
+ self.thisptr.get().load(tostring(filename))
+
+ def bind_to(self, m):
+ """bind_to(m)
+
+ Bind a model to the world
+
+ Parameters
+ ----------
+ m : Model
+ a model to bind
+
+ """
+ self.thisptr.get().bind_to(Cpp_Model_from_Model(m))
+
+ def rng(self):
+ """Return a random number generator object."""
+ return GSLRandomNumberGenerator_from_Cpp_RandomNumberGenerator(
+ self.thisptr.get().rng())
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ retval = Space()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Space](
+ <shared_ptr[Cpp_Space]>deref(self.thisptr))
+ return retval
+
+cdef MesoscopicWorld MesoscopicWorld_from_Cpp_MesoscopicWorld(
+ shared_ptr[Cpp_MesoscopicWorld] w):
+ r = MesoscopicWorld(Real3(1, 1, 1), Integer3(1, 1, 1))
+ r.thisptr.swap(w)
+ return r
+
+## MesoscopicSimulator
+# a python wrapper for Cpp_MesoscopicSimulator
+cdef class MesoscopicSimulator:
+ """ A class running the simulation with the meso algorithm.
+
+ MesoscopicSimulator(m, w)
+
+ """
+
+ def __init__(self, m, MesoscopicWorld w=None):
+ """MesoscopicSimulator(m, w)
+ MesoscopicSimulator(w)
+
+ Constructor.
+
+ Parameters
+ ----------
+ m : Model
+ A model
+ w : MesoscopicWorld
+ A world
+
+ """
+ pass
+
+ def __cinit__(self, m, MesoscopicWorld w=None):
+ if w is None:
+ self.thisptr = new Cpp_MesoscopicSimulator(
+ deref((<MesoscopicWorld>m).thisptr))
+ else:
+ self.thisptr = new Cpp_MesoscopicSimulator(
+ Cpp_Model_from_Model(m), deref(w.thisptr))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.num_steps()
+
+ def step(self, upto = None):
+ """step(upto=None) -> bool
+
+ Step the simulation.
+
+ Parameters
+ ----------
+ upto : Real, optional
+ The time which to step the simulation up to
+
+ Returns
+ -------
+ bool:
+ True if the simulation did not reach the given time.
+ When upto is not given, nothing will be returned.
+
+ """
+ if upto is None:
+ self.thisptr.step()
+ else:
+ return self.thisptr.step(<Real> upto)
+
+ def t(self):
+ """Return the time."""
+ return self.thisptr.t()
+
+ def dt(self):
+ """Return the step interval."""
+ return self.thisptr.dt()
+
+ def next_time(self):
+ """Return the scheduled time for the next step."""
+ return self.thisptr.next_time()
+
+ def check_reaction(self):
+ """Return if any reaction occurred at the last step, or not."""
+ return self.thisptr.check_reaction()
+
+ def last_reactions(self):
+ """last_reactions() -> [(ReactionRule, ReactionInfo)]
+
+ Return reactions occuring at the last step.
+
+ Returns
+ -------
+ list:
+ The list of reaction rules and infos.
+
+ """
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] reactions = self.thisptr.last_reactions()
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]].iterator it = reactions.begin()
+ retval = []
+ while it != reactions.end():
+ retval.append((
+ ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it).first))),
+ ReactionInfo_from_Cpp_ReactionInfo(
+ <Cpp_ReactionInfo*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def set_t(self, Real new_t):
+ """set_t(t)
+
+ Set the current time.
+
+ Parameters
+ ----------
+ t : Real
+ A current time.
+
+ """
+ self.thisptr.set_t(new_t)
+
+ def set_dt(self, Real dt):
+ """set_dt(dt)
+
+ Set a step interval.
+
+ Parameters
+ ----------
+ dt : Real
+ A step interval
+
+ """
+ self.thisptr.set_dt(dt)
+
+ def initialize(self):
+ """Initialize the simulator."""
+ self.thisptr.initialize()
+
+ def model(self):
+ """Return the model bound."""
+ return Model_from_Cpp_Model(self.thisptr.model())
+
+ def world(self):
+ """Return the world bound."""
+ return MesoscopicWorld_from_Cpp_MesoscopicWorld(self.thisptr.world())
+
+ def run(self, Real duration, observers=None):
+ """run(duration, observers)
+
+ Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ A duration for running a simulation.
+ A simulation is expected to be stopped at t() + duration.
+ observers : list of Obeservers, optional
+ Observers
+
+ """
+ cdef vector[shared_ptr[Cpp_Observer]] tmp
+
+ if observers is None:
+ self.thisptr.run(duration)
+ elif isinstance(observers, collections.Iterable):
+ for obs in observers:
+ tmp.push_back(deref((<Observer>(obs.as_base())).thisptr))
+ self.thisptr.run(duration, tmp)
+ else:
+ self.thisptr.run(duration,
+ deref((<Observer>(observers.as_base())).thisptr))
+
+cdef MesoscopicSimulator MesoscopicSimulator_from_Cpp_MesoscopicSimulator(
+ Cpp_MesoscopicSimulator* s):
+ r = MesoscopicSimulator(
+ Model_from_Cpp_Model(s.model()),
+ MesoscopicWorld_from_Cpp_MesoscopicWorld(s.world()))
+ del r.thisptr
+ r.thisptr = s
+ return r
+
+## MesoscopicFactory
+# a python wrapper for Cpp_MesoscopicFactory
+cdef class MesoscopicFactory:
+ """ A factory class creating a MesoscopicWorld instance and a MesoscopicSimulator instance.
+
+ MesoscopicFactory(matrix_sizes=None, subvolume_length=None)
+
+ """
+
+ def __init__(self, matrix_sizes=None, subvolume_length=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ matrix_sizes : Integer3, optional
+ A cell size of the space.
+ The number of cells must be larger than 3, in principle.
+ subvolume_length : Real, optional
+ The candidate for a edge length of a cell.
+ If both matrix_sizes and subvolume_length are given,
+ subvolume_length will be ignored.
+
+ """
+ pass
+
+ def __cinit__(self, Integer3 matrix_sizes=None, subvolume_length=None):
+ self.thisptr = new Cpp_MesoscopicFactory(
+ Cpp_MesoscopicFactory.default_matrix_sizes() if matrix_sizes is None else deref(matrix_sizes.thisptr),
+ Cpp_MesoscopicFactory.default_subvolume_length() if subvolume_length is None else <Real>subvolume_length)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def rng(self, GSLRandomNumberGenerator rng):
+ """rng(GSLRandomNumberGenerator) -> MesoscopicFactory
+
+ Set a random number generator, and return self.
+
+ """
+ cdef Cpp_MesoscopicFactory *ptr = self.thisptr.rng_ptr(deref(rng.thisptr))
+ assert ptr == self.thisptr
+ return self
+
+ def create_world(self, arg1=None):
+ """create_world(arg1=None) -> MesoscopicWorld
+
+ Return a MesoscopicWorld instance.
+
+ Parameters
+ ----------
+ arg1 : Real3
+ The lengths of edges of a MesoscopicWorld created
+
+ or
+
+ arg1 : str
+ The path of a HDF5 file for MesoscopicWorld
+
+ Returns
+ -------
+ MesoscopicWorld:
+ the created world
+
+ """
+ if arg1 is None:
+ return MesoscopicWorld_from_Cpp_MesoscopicWorld(
+ shared_ptr[Cpp_MesoscopicWorld](
+ self.thisptr.create_world()))
+ elif isinstance(arg1, Real3):
+ return MesoscopicWorld_from_Cpp_MesoscopicWorld(
+ shared_ptr[Cpp_MesoscopicWorld](
+ self.thisptr.create_world(deref((<Real3>arg1).thisptr))))
+ elif isinstance(arg1, str):
+ return MesoscopicWorld_from_Cpp_MesoscopicWorld(
+ shared_ptr[Cpp_MesoscopicWorld](self.thisptr.create_world(<string>(arg1))))
+ else:
+ return MesoscopicWorld_from_Cpp_MesoscopicWorld(
+ shared_ptr[Cpp_MesoscopicWorld](self.thisptr.create_world(
+ Cpp_Model_from_Model(arg1))))
+
+ def create_simulator(self, arg1, MesoscopicWorld arg2=None):
+ """create_simulator(arg1, arg2) -> MesoscopicSimulator
+
+ Return a MesoscopicSimulator instance.
+
+ Parameters
+ ----------
+ arg1 : MesoscopicWorld
+ A world
+
+ or
+
+ arg1 : Model
+ A simulation model
+ arg2 : MesoscopicWorld
+ A world
+
+ Returns
+ -------
+ MesoscopicSimulator:
+ the created simulator
+
+ """
+ if arg2 is None:
+ return MesoscopicSimulator_from_Cpp_MesoscopicSimulator(
+ self.thisptr.create_simulator(deref((<MesoscopicWorld>arg1).thisptr)))
+ else:
+ return MesoscopicSimulator_from_Cpp_MesoscopicSimulator(
+ self.thisptr.create_simulator(
+ Cpp_Model_from_Model(arg1), deref(arg2.thisptr)))
diff --git a/python/lib/ecell4/multiset.pxd b/python/lib/ecell4/multiset.pxd
new file mode 100644
index 0000000..0bcbc45
--- /dev/null
+++ b/python/lib/ecell4/multiset.pxd
@@ -0,0 +1,12 @@
+cdef extern from "<set>" namespace "std":
+ cdef cppclass multiset[T]:
+ multiset() except +
+ multiset(multiset &) except+
+ cppclass iterator:
+ T& operator*()
+ iterator operator++()
+ iterator operator--()
+ bint operator==(iterator)
+ bint operator!=(iterator)
+ iterator begin()
+ iterator end()
diff --git a/python/lib/ecell4/observers.pxi b/python/lib/ecell4/observers.pxi
new file mode 100644
index 0000000..37b0701
--- /dev/null
+++ b/python/lib/ecell4/observers.pxi
@@ -0,0 +1,990 @@
+cdef class Observer:
+ """A wrapper for a base class of Observers.
+
+ Warning: This is mainly for developers.
+ Do not use this for your simulation.
+
+ """
+
+ def __init__(self):
+ """Constructor."""
+ pass
+
+ def __cinit__(self):
+ self.thisptr = new shared_ptr[Cpp_Observer](
+ <Cpp_Observer*>(new Cpp_FixedIntervalNumberObserver(
+ 0.0, vector[string]()))) #XXX: DUMMY
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class FixedIntervalNumberObserver:
+ """An ``Observer``class to log the number of molecules with the fixed
+ step interval.
+ This ``Observer`` logs at the current time first, and then keeps logging
+ every after the interval.
+
+ FixedIntervalNumberObserver(dt, species)
+
+ """
+
+ def __init__(self, Real dt, species):
+ """Constructor.
+
+ Parameters
+ ----------
+ dt : float
+ A step interval for logging.
+ species : list
+ A list of strings, but not of ``Species``.
+ The strings suggest serials of ``Species`` to be observed.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real dt, species):
+ cdef vector[string] cpp_species
+ for serial in species:
+ cpp_species.push_back(tostring(serial))
+ self.thisptr = new shared_ptr[Cpp_FixedIntervalNumberObserver](
+ new Cpp_FixedIntervalNumberObserver(dt, cpp_species))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def data(self):
+ """Return a list of the number of molecules you specified.
+
+ Returns
+ -------
+ list:
+ A list of lists of the numbers of molecules.
+ The size of a return value is equal to ``num_steps``.
+ Each element of a return value is a list consisting of
+ time and the number of molecules specified at the construction.
+
+ """
+ cdef vector[vector[Real]] d = self.thisptr.get().data()
+ retval = []
+ cdef vector[vector[Real]].iterator it = d.begin()
+ while it != d.end():
+ retval.append(deref(it))
+ inc(it)
+ return retval
+
+ def targets(self):
+ """Return a list of ``Species``, which this ``Observer`` observes
+
+ Returns
+ -------
+ list:
+ A list of ``Species``. This is generated from arguments
+ you gave at the construction.
+
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.get().targets()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def save(self, filename):
+ """Save data to an output with the given filename."""
+ self.thisptr.get().save(tostring(filename))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class NumberObserver:
+ """An ``Observer``class to log the number of molecules.
+ This ``Observer`` logs at the current time first, and then keeps logging
+ every after simulation steps.
+ Warning: This doesn't work with ODESimulator.
+
+ NumberObserver(species)
+
+ """
+
+ def __init__(self, species):
+ """Constructor.
+
+ Parameters
+ ----------
+ species : list
+ A list of strings, but not of ``Species``.
+ The strings suggest serials of ``Species`` to be observed.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, species):
+ cdef vector[string] cpp_species
+ for serial in species:
+ cpp_species.push_back(tostring(serial))
+ self.thisptr = new shared_ptr[Cpp_NumberObserver](
+ new Cpp_NumberObserver(cpp_species))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def data(self):
+ """Return a list of the numbers of molecules you specified.
+
+ Returns
+ -------
+ list:
+ A list of lists of the number of molecules.
+ The size of a return value is equal to ``num_steps``.
+ Each element of a return value is a list consisting of
+ time and the number of molecules specified at the construction.
+
+ """
+ cdef vector[vector[Real]] d = self.thisptr.get().data()
+ retval = []
+ cdef vector[vector[Real]].iterator it = d.begin()
+ while it != d.end():
+ retval.append(deref(it))
+ inc(it)
+ return retval
+
+ def targets(self):
+ """Return a list of ``Species``, which this ``Observer`` observes
+
+ Returns
+ -------
+ list:
+ A list of ``Species``. This is generated from arguments
+ you gave at the construction.
+
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.get().targets()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def save(self, filename):
+ """Save data to an output with the given filename."""
+ self.thisptr.get().save(tostring(filename))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class TimingNumberObserver:
+ """An ``Observer``class to log the number of molecules just at the time
+ you assigned.
+
+ TimingNumberObserver(t, species)
+
+ """
+
+ def __init__(self, vector[double] t, species): #XXX: vector[Real]
+ """Constructor.
+
+ Parameters
+ ----------
+ t : list
+ A list of times for logging. A time prior to the current
+ time will be ignored.
+ species : list
+ A list of strings, but not of ``Species``.
+ The strings suggest serials of ``Species`` to be observed.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, vector[double] t, species): #XXX: vector[Real]
+ cdef vector[string] cpp_species
+ for serial in species:
+ cpp_species.push_back(tostring(serial))
+ self.thisptr = new shared_ptr[Cpp_TimingNumberObserver](
+ new Cpp_TimingNumberObserver(t, cpp_species))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def data(self):
+ """Return a list of the numbers of molecules you specified.
+
+ Returns
+ -------
+ list:
+ A list of lists of the number of molecules.
+ The size of a return value is equal to ``num_steps``.
+ Each element of a return value is a list consisting of
+ time and the number of molecules specified at the construction.
+
+ """
+ cdef vector[vector[Real]] d = self.thisptr.get().data()
+ retval = []
+ cdef vector[vector[Real]].iterator it = d.begin()
+ while it != d.end():
+ retval.append(deref(it))
+ inc(it)
+ return retval
+
+ def targets(self):
+ """Return a list of ``Species``, which this ``Observer`` observes
+
+ Returns
+ -------
+ list:
+ A list of ``Species``. This is generated from arguments
+ you gave at the construction.
+
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.get().targets()
+
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def save(self, filename):
+ """Save data to an output with the given filename."""
+ self.thisptr.get().save(tostring(filename))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class FixedIntervalHDF5Observer:
+ """An ``Observer`` class to log the state of ``World`` in HDF5 format
+ with the fixed step interval.
+ This ``Observer`` saves the ``World`` at the current time first, and
+ then keeps saving every after the interval.
+
+ FixedIntervalHDF5Observer(dt, filename)
+
+ """
+
+ def __init__(self, Real dt, filename):
+ """Constructor.
+
+ Parameters
+ ----------
+ dt : float
+ A step interval for logging.
+ filename : str
+ A file name to be saved. Data are saved in HDF5 format.
+ The extension name is recommended to be `.h5`.
+ The file name can contain at most one formatting string like
+ `%02d`, which will be replaced with the number of steps.
+ When the file name contains no formmating string, data will
+ be overwritten in a single file at every steps.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real dt, filename):
+ self.thisptr = new shared_ptr[Cpp_FixedIntervalHDF5Observer](
+ new Cpp_FixedIntervalHDF5Observer(dt, tostring(filename)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def prefix(self):
+ """Return a prefix of a file name given at the construction"""
+ return self.thisptr.get().prefix().decode('UTF-8')
+
+ def filename(self, idx=None):
+ """Return a file name to be saved at the next time"""
+ if idx is None:
+ return self.thisptr.get().filename().decode('UTF-8')
+ else:
+ return self.thisptr.get().filename(<Integer>idx).decode('UTF-8')
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class FixedIntervalCSVObserver:
+ """An ``Observer`` class to log the state of ``World`` in CSV format
+ with the fixed step interval.
+ This ``Observer`` saves the ``World`` at the current time first, and
+ then keeps saving every after the interval.
+
+ FixedIntervalCSVObserver(dt, filename, species=None)
+
+ """
+
+ def __init__(self, Real dt, filename, species=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ dt : float
+ A step interval for logging.
+ filename : str
+ A file name to be saved. Data are saved in CSV format.
+ The extension name is recommended to be `.csv` or `.txt`.
+ The file name can contain at most one formatting string like
+ `%02d`, which will be replaced with the number of steps.
+ When the file name contains no formmating string, data will
+ be overwritten in a single file at every steps.
+ The first line in a file represents labels for each row.
+ Each column contains a position, a radius, and a serial id
+ for the ``Species``.
+ species : list
+ A list of strings, but not of ``Species``.
+ The strings suggest serials of ``Species`` to be observed.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real dt, filename, species=None):
+ cdef vector[string] cpp_species
+ if species is None:
+ self.thisptr = new shared_ptr[Cpp_FixedIntervalCSVObserver](
+ new Cpp_FixedIntervalCSVObserver(dt, tostring(filename)))
+ else:
+ for serial in species:
+ cpp_species.push_back(tostring(serial))
+ self.thisptr = new shared_ptr[Cpp_FixedIntervalCSVObserver](
+ new Cpp_FixedIntervalCSVObserver(
+ dt, tostring(filename), cpp_species))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def log(self, w):
+ """Force to log the given ``World`` to a file.
+
+ Parameters
+ ----------
+ w : Space
+ A ``Space`` (``World``) to be logged.
+
+ Examples
+ --------
+ This is an easy way to save a ``World`` in CSV format without
+ running a simulation.
+
+ >>> w = spatiocyte.SpatiocyteWorld(Real3(1, 1, 1), 0.005)
+ >>> w.bind_to(NetworkModel())
+ >>> w.add_molecules(Species("A"), 3)
+ >>> FixedIntervalCSVObserver(1, "test.csv").log(w)
+ >>> print(open("test.csv").read())
+ x,y,z,r,sid
+ 0.10614455552060439,0.66106605822212161,0.81500000000000006,0.0050000000000000001,0
+ 0.38375339303603129,0.37527767497325676,0.23999999999999999,0.0050000000000000001,0
+ 0.25311394008759508,0.05484827557301445,0.495,0.0050000000000000001,0
+ """
+ cdef Space space = w.as_base()
+ # self.thisptr.get().log(space.thisptr.get())
+ self.thisptr.get().log(deref(space.thisptr))
+
+ def filename(self):
+ """Return a file name to be saved at the next time"""
+ return self.thisptr.get().filename().decode('UTF-8')
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+ def set_header(self, header):
+ """Set the header. 'x,y,z,r,sid' as a default."""
+ self.thisptr.get().set_header(tostring(header))
+
+ def set_formatter(self, formatter):
+ """Set the formatter.
+
+ 8 arguments are given: (1) the current time, (2-4) x, y, z,
+ (5) radius, (6-7) lot and serial of a ParticleID, (8) species index.
+ (1-5) are Real, and (6-8) Integer.
+ Its default value is '%2%,%3%,%4%,%5%,%8%'.
+
+ """
+ self.thisptr.get().set_formatter(tostring(formatter))
+
+cdef class CSVObserver:
+ """An ``Observer`` class to log the state of ``World`` in CSV format.
+ This ``Observer`` saves the ``World`` at the current time first, and
+ then keeps saving every after steps.
+
+ CSVObserver(filename, species=None)
+
+ """
+
+ def __init__(self, filename, species=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ filename : str
+ A file name to be saved. Data are saved in CSV format.
+ The extension name is recommended to be `.csv` or `.txt`.
+ The file name can contain at most one formatting string like
+ `%02d`, which will be replaced with the number of steps.
+ When the file name contains no formmating string, data will
+ be overwritten in a single file at every steps.
+ The first line in a file represents labels for each row.
+ Each column contains a position, a radius, and a serial id
+ for the ``Species``.
+ species : list
+ A list of strings, but not of ``Species``.
+ The strings suggest serials of ``Species`` to be observed.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, filename, species=None):
+ cdef vector[string] cpp_species
+ if species is None:
+ self.thisptr = new shared_ptr[Cpp_CSVObserver](
+ new Cpp_CSVObserver(tostring(filename)))
+ else:
+ for serial in species:
+ cpp_species.push_back(tostring(serial))
+ self.thisptr = new shared_ptr[Cpp_CSVObserver](
+ new Cpp_CSVObserver(
+ tostring(filename), cpp_species))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def log(self, w):
+ """Force to log the given ``World`` to a file.
+
+ Parameters
+ ----------
+ w : Space
+ A ``Space`` (``World``) to be logged.
+
+ Examples
+ --------
+ This is an easy way to save a ``World`` in CSV format without
+ running a simulation.
+
+ >>> w = spatiocyte.SpatiocyteWorld(Real3(1, 1, 1), 0.005)
+ >>> w.bind_to(NetworkModel())
+ >>> w.add_molecules(Species("A"), 3)
+ >>> CSVObserver(1, "test.csv").log(w)
+ >>> print(open("test.csv").read())
+ x,y,z,r,sid
+ 0.10614455552060439,0.66106605822212161,0.81500000000000006,0.0050000000000000001,0
+ 0.38375339303603129,0.37527767497325676,0.23999999999999999,0.0050000000000000001,0
+ 0.25311394008759508,0.05484827557301445,0.495,0.0050000000000000001,0
+ """
+ cdef Space space = w.as_base()
+ # self.thisptr.get().log(space.thisptr.get())
+ self.thisptr.get().log(deref(space.thisptr))
+
+ def filename(self):
+ """Return a file name to be saved at the next time"""
+ return self.thisptr.get().filename().decode('UTF-8')
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+ def set_header(self, header):
+ """Set the header. 'x,y,z,r,sid' as a default."""
+ self.thisptr.get().set_header(tostring(header))
+
+ def set_formatter(self, formatter):
+ """Set the formatter.
+
+ 8 arguments are given: (1) the current time, (2-4) x, y, z,
+ (5) radius, (6-7) lot and serial of a ParticleID, (8) species index.
+ (1-5) are Real, and (6-8) Integer.
+ Its default value is '%2%,%3%,%4%,%5%,%8%'.
+
+ """
+ self.thisptr.get().set_formatter(tostring(formatter))
+
+cdef class FixedIntervalTrajectoryObserver:
+ """An ``Observer`` class to trace and log trajectories of diffusing
+ particles in a ``World`` with the fixed step interval.
+ This ``Observer`` logs at the current time first, and then keeps logging
+ every after the interval.
+
+ FixedIntervalTrajectoryObserver(dt, pids=None, resolve_boundary=None, subdt=None)
+
+ """
+
+ def __init__(self, Real dt, pids=None, resolve_boundary=None, subdt=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ dt : float
+ A step interval for logging.
+ pids : list, optional
+ A list of ``ParticleID``s.
+ resolve_boundary : bool, optional
+ If True, this ``Observer`` automatically resolves the effect
+ of periodic boundary contidions by keeping shifts for each particles.
+ Otherwise, this just logs positions within the size of ``World``
+ with no care about boundary conditions.
+ subdt : float, optional
+ A step interval to check the periodic boundary.
+ If None, use dt. This only has meaning when resolve_boundary is True.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real dt, pids=None, resolve_boundary=None, subdt=None):
+ cdef vector[Cpp_ParticleID] tmp
+
+ if pids is None:
+ self.thisptr = new shared_ptr[Cpp_FixedIntervalTrajectoryObserver](
+ new Cpp_FixedIntervalTrajectoryObserver(
+ dt,
+ Cpp_FixedIntervalTrajectoryObserver.default_resolve_boundary() if resolve_boundary is None else <bool>resolve_boundary,
+ Cpp_FixedIntervalTrajectoryObserver.default_subdt() if subdt is None else <Real>subdt))
+ else:
+ for pid in pids:
+ tmp.push_back(deref((<ParticleID>pid).thisptr))
+
+ self.thisptr = new shared_ptr[Cpp_FixedIntervalTrajectoryObserver](
+ new Cpp_FixedIntervalTrajectoryObserver(
+ dt, tmp,
+ Cpp_FixedIntervalTrajectoryObserver.default_resolve_boundary() if resolve_boundary is None else <bool>resolve_boundary,
+ Cpp_FixedIntervalTrajectoryObserver.default_subdt() if subdt is None else <Real>subdt))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def num_tracers(self):
+ """Return the number of tracer molecules."""
+ return self.thisptr.get().num_tracers()
+
+ def t(self):
+ """Return time points at logging as a list."""
+ return self.thisptr.get().t()
+
+ def data(self):
+ """Return a list of trajectories for each particles.
+
+ Returns
+ -------
+ list:
+ A list of lists of ``Real3``. An element of a return value
+ is corresponding the trajectory of each particle. Thus, the size
+ of a return value is the same with that of ``pids`` you gave
+ at the construction.
+ If a particle corresponding to the given ``ParticleID`` is missing,
+ i.e. for a reaction, this ``Observer`` just skips to log the
+ position. Therefore, lengths of the trajectories can be diverse.
+
+ """
+ cdef vector[vector[Cpp_Real3]] d = self.thisptr.get().data()
+ retval = []
+ cdef vector[vector[Cpp_Real3]].iterator it = d.begin()
+ cdef vector[Cpp_Real3].iterator it2
+ while it != d.end():
+ it2 = deref(it).begin()
+ retval.append([])
+ while it2 != deref(it).end():
+ retval[-1].append(Real3_from_Cpp_Real3(address(deref(it2))))
+ inc(it2)
+ inc(it)
+ return retval
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class TimingTrajectoryObserver:
+ """An ``Observer`` class to trace and log trajectories of diffusing
+ particles in a ``World`` at the given logging times.
+
+ TimingTrajectoryObserver(t, pids, resolve_boundary=None, subdt=None)
+
+ """
+
+ def __init__(self, vector[double] t, pids=None, resolve_boundary=None, subdt=None): # vector[Real]
+ """Constructor.
+
+ Parameters
+ ----------
+ t : list
+ A list of the logging times.
+ Times prior to the current time are ignored.
+ pids : list, optional
+ A list of ``ParticleID``s.
+ resolve_boundary : bool, optional
+ If True, this ``Observer`` automatically resolves the effect
+ of periodic boundary contidions by keeping shifts for each particles.
+ Otherwise, this just logs positions within the size of ``World``
+ with no care about boundary conditions.
+ subdt : float, optional
+ A step interval to check the periodic boundary.
+ If None, use dt. This only has meaning when resolve_boundary is True.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, vector[double] t, pids=None, resolve_boundary=None, subdt=None):
+ cdef vector[Cpp_ParticleID] tmp
+
+ if pids is None:
+ self.thisptr = new shared_ptr[Cpp_TimingTrajectoryObserver](
+ new Cpp_TimingTrajectoryObserver(
+ t,
+ Cpp_TimingTrajectoryObserver.default_resolve_boundary() if resolve_boundary is None else <bool>resolve_boundary,
+ Cpp_TimingTrajectoryObserver.default_subdt() if subdt is None else <Real>subdt))
+ else:
+ for pid in pids:
+ tmp.push_back(deref((<ParticleID>pid).thisptr))
+
+ self.thisptr = new shared_ptr[Cpp_TimingTrajectoryObserver](
+ new Cpp_TimingTrajectoryObserver(
+ t, tmp,
+ Cpp_TimingTrajectoryObserver.default_resolve_boundary() if resolve_boundary is None else <bool>resolve_boundary,
+ Cpp_TimingTrajectoryObserver.default_subdt() if subdt is None else <Real>subdt))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def num_tracers(self):
+ """Return the number of tracer molecules."""
+ return self.thisptr.get().num_tracers()
+
+ def t(self):
+ """Return time points at logging as a list."""
+ return self.thisptr.get().t()
+
+ def data(self):
+ """Return a list of trajectories for each particles.
+
+ Returns
+ -------
+ list:
+ A list of lists of ``Real3``. An element of a return value
+ is corresponding the trajectory of each particle. Thus, the size
+ of a return value is the same with that of ``pids`` you gave
+ at the construction.
+ If a particle corresponding to the given ``ParticleID`` is missing,
+ i.e. for a reaction, this ``Observer`` just skips to log the
+ position. Therefore, lengths of the trajectories can be diverse.
+
+ """
+ cdef vector[vector[Cpp_Real3]] d = self.thisptr.get().data()
+ retval = []
+ cdef vector[vector[Cpp_Real3]].iterator it = d.begin()
+ cdef vector[Cpp_Real3].iterator it2
+ while it != d.end():
+ it2 = deref(it).begin()
+ retval.append([])
+ while it2 != deref(it).end():
+ retval[-1].append(Real3_from_Cpp_Real3(address(deref(it2))))
+ inc(it2)
+ inc(it)
+ return retval
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class FixedIntervalTrackingObserver:
+ """An ``Observer`` class to trace and log trajectories of diffusing
+ particles in a ``World`` with the fixed step interval.
+ This ``Observer`` logs at the current time first, and then keeps logging
+ every after the interval.
+
+ FixedIntervalTrackingObserver(dt, species, resolve_boundary=None, subdt=None, threshold=None)
+
+ """
+
+ def __init__(self, Real dt, species, resolve_boundary=None, subdt=None, threshold=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ dt : float
+ A step interval for logging.
+ species : list
+ A list of ``Species``.
+ resolve_boundary : bool, optional
+ If True, this ``Observer`` automatically resolves the effect
+ of periodic boundary contidions by keeping shifts for each particles.
+ Otherwise, this just logs positions within the size of ``World``
+ with no care about boundary conditions.
+ subdt : float, optional
+ A step interval to check the periodic boundary.
+ If None, use dt. This only has meaning when resolve_boundary is True.
+ threshold : float, optional
+ A maximum length to assume two particles are the same.
+ If None, no threshold is used.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __init__(self, Real dt, species, resolve_boundary=None, subdt=None, threshold=None):
+ cdef vector[Cpp_Species] tmp
+
+ for sp in species:
+ tmp.push_back(deref((<Species>sp).thisptr))
+
+ self.thisptr = new shared_ptr[Cpp_FixedIntervalTrackingObserver](
+ new Cpp_FixedIntervalTrackingObserver(
+ dt, tmp,
+ Cpp_FixedIntervalTrackingObserver.default_resolve_boundary() if resolve_boundary is None else <bool>resolve_boundary,
+ Cpp_FixedIntervalTrackingObserver.default_subdt() if subdt is None else <Real>subdt,
+ Cpp_FixedIntervalTrackingObserver.default_threshold() if threshold is None else <Real>threshold))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def next_time(self):
+ """Return the next time for logging."""
+ return self.thisptr.get().next_time()
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.get().num_steps()
+
+ def num_tracers(self):
+ """Return the number of tracer molecules."""
+ return self.thisptr.get().num_tracers()
+
+ def t(self):
+ """Return time points at logging as a list."""
+ return self.thisptr.get().t()
+
+ def data(self):
+ """Return a list of trajectories for each particles.
+
+ Returns
+ -------
+ list:
+ A list of lists of ``Real3``. An element of a return value
+ is corresponding the trajectory of each particle. Thus, the size
+ of a return value is the same with that of ``pids`` you gave
+ at the construction.
+ If a particle corresponding to the given ``ParticleID`` is missing,
+ i.e. for a reaction, this ``Observer`` just skips to log the
+ position. Therefore, lengths of the trajectories can be diverse.
+
+ """
+ cdef vector[vector[Cpp_Real3]] d = self.thisptr.get().data()
+ retval = []
+ cdef vector[vector[Cpp_Real3]].iterator it = d.begin()
+ cdef vector[Cpp_Real3].iterator it2
+ while it != d.end():
+ it2 = deref(it).begin()
+ retval.append([])
+ while it2 != deref(it).end():
+ retval[-1].append(Real3_from_Cpp_Real3(address(deref(it2))))
+ inc(it2)
+ inc(it)
+ return retval
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
+
+cdef class TimeoutObserver:
+ """An ``Observer``class to stop simulation at the given calculation time.
+
+ TimeoutObserver(interval)
+
+ """
+
+ def __init__(self, interval=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ interval : float
+ timeout in seconds.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, interval=None):
+ if interval is None:
+ self.thisptr = new shared_ptr[Cpp_TimeoutObserver](
+ new Cpp_TimeoutObserver())
+ else:
+ self.thisptr = new shared_ptr[Cpp_TimeoutObserver](
+ new Cpp_TimeoutObserver(<Real>interval))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def interval(self):
+ """Return the timeout in seconds."""
+ return self.thisptr.get().interval()
+
+ def duration(self):
+ """Return the last time to be called."""
+ return self.thisptr.get().duration()
+
+ def accumulation(self):
+ """Return the accumulation time."""
+ return self.thisptr.get().accumulation()
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ retval = Observer()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Observer](
+ <shared_ptr[Cpp_Observer]>deref(self.thisptr))
+ return retval
+
+ def reset(self):
+ """Reset the internal state."""
+ self.thisptr.get().reset()
diff --git a/python/lib/ecell4/ode.pxd b/python/lib/ecell4/ode.pxd
new file mode 100644
index 0000000..5cf052a
--- /dev/null
+++ b/python/lib/ecell4/ode.pxd
@@ -0,0 +1,237 @@
+from libcpp.string cimport string
+from libcpp cimport bool
+
+from ecell4.types cimport *
+from ecell4.shared_ptr cimport shared_ptr
+from ecell4.core cimport *
+
+from cpython cimport PyObject
+
+## Following definitions are ODESimulator related.
+
+## Cpp_ODERatelaw
+cdef extern from "ecell4/ode/ODERatelaw.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODERatelaw "ecell4::ode::ODERatelaw":
+ Cpp_ODERatelaw() except +
+ bool is_available()
+ string as_string()
+
+## ODERatelaw
+cdef class ODERatelaw:
+ #cdef Cpp_ODERatelaw *thisptr
+ cdef shared_ptr[Cpp_ODERatelaw] *thisptr
+
+cdef ODERatelaw ODERatelaw_from_Cpp_ODERatelaw(shared_ptr[Cpp_ODERatelaw])
+
+## Cpp_ODERatelawMassAction
+cdef extern from "ecell4/ode/ODERatelaw.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODERatelawMassAction "ecell4::ode::ODERatelawMassAction":
+ Cpp_ODERatelawMassAction(Real) except +
+ bool is_available()
+ void set_k(Real)
+ Real get_k()
+ string as_string()
+
+cdef class ODERatelawMassAction:
+ #cdef Cpp_ODERatelawMassAction *thisptr
+ cdef shared_ptr[Cpp_ODERatelawMassAction] *thisptr
+
+ctypedef void* Python_CallbackFunctype
+ctypedef double (*Stepladder_Functype)(
+ Python_CallbackFunctype pyfunc, vector[Real], vector[Real],
+ Real volume, Real t, Cpp_ODEReactionRule *)
+ctypedef void (*OperateRef_Functype)(void*)
+
+cdef extern from "ecell4/ode/ODERatelaw.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODERatelawCythonCallback " ecell4::ode::ODERatelawCythonCallback":
+ Cpp_ODERatelawCythonCallback() except+
+ Cpp_ODERatelawCythonCallback(Stepladder_Functype, Python_CallbackFunctype, OperateRef_Functype, OperateRef_Functype) except+
+ Cpp_ODERatelawCythonCallback(Stepladder_Functype, Python_CallbackFunctype, OperateRef_Functype, OperateRef_Functype, string name) except+
+ bool is_available()
+ void set_callback_pyfunc(Python_CallbackFunctype)
+ Python_CallbackFunctype get_callback_pyfunc()
+ string as_string()
+ void set_name(string)
+
+cdef class ODERatelawCallback:
+ cdef shared_ptr[Cpp_ODERatelawCythonCallback] *thisptr
+ cdef object pyfunc
+
+cdef extern from "ecell4/ode/ODERatelaw.hpp" namespace "ecell4::ode":
+ cdef shared_ptr[Cpp_ODERatelawMassAction] to_ODERatelawMassAction(shared_ptr[Cpp_ODERatelaw]);
+ cdef shared_ptr[Cpp_ODERatelawCythonCallback] to_ODERatelawCythonCallback(shared_ptr[Cpp_ODERatelaw]);
+
+
+## Cpp_ODEReactionRule
+cdef extern from "ecell4/ode/ODEReactionRule.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODEReactionRule "ecell4::ode::ODEReactionRule":
+ Cpp_ODEReactionRule() except +
+ Cpp_ODEReactionRule(Cpp_ReactionRule) except +
+ Cpp_ODEReactionRule(Cpp_ODEReactionRule) except +
+ Real k()
+ void set_k(Real)
+ vector[Cpp_Species] reactants()
+ vector[Cpp_Species] products()
+ vector[Real] reactants_coefficients()
+ vector[Real] products_coefficients()
+
+ void add_reactant(Cpp_Species, Real)
+ void add_product(Cpp_Species, Real)
+ void add_reactant(Cpp_Species)
+ void add_product(Cpp_Species)
+ void set_reactant_coefficient(int, Real)
+ void set_product_coefficient(int, Real)
+
+ void set_ratelaw(shared_ptr[Cpp_ODERatelaw])
+ void set_ratelaw(shared_ptr[Cpp_ODERatelawMassAction])
+ shared_ptr[Cpp_ODERatelaw] get_ratelaw()
+ bool has_ratelaw()
+ bool is_massaction()
+ string as_string()
+
+cdef class ODEReactionRule:
+ cdef Cpp_ODEReactionRule *thisptr
+ cdef object ratelaw
+
+## Cpp_ODENetworkModel
+cdef extern from "ecell4/ode/ODENetworkModel.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODENetworkModel "ecell4::ode::ODENetworkModel":
+ Cpp_ODENetworkModel() except +
+ Cpp_ODENetworkModel( shared_ptr[Cpp_Model] ) except +
+ void update_model()
+ bool has_network_model()
+ vector[Cpp_ODEReactionRule] ode_reaction_rules()
+ vector[Cpp_ODEReactionRule] reaction_rules()
+ Integer num_reaction_rules()
+ void dump_reactions()
+ void add_reaction_rule(Cpp_ODEReactionRule)
+ void add_reaction_rule(Cpp_ReactionRule)
+ void add_reaction_rules(vector[Cpp_ODEReactionRule])
+ void add_reaction_rules(vector[Cpp_ReactionRule])
+ vector[Cpp_Species] list_species()
+
+cdef class ODENetworkModel:
+ cdef shared_ptr[Cpp_ODENetworkModel] *thisptr
+
+cdef ODENetworkModel ODENetworkModel_from_Cpp_ODENetworkModel(shared_ptr[Cpp_ODENetworkModel] m)
+
+cdef extern from "ecell4/ode/ODESimulator.hpp" namespace "ecell4::ode":
+ cdef enum Cpp_ODESolverType "ecell4::ode::ODESolverType":
+ Cpp_UNDEF "ecell4::ode::UNDEF"
+ Cpp_RUNGE_KUTA_CASH_KARP54 "ecell4::ode::RUNGE_KUTA_CASH_KARP54"
+ Cpp_ROSENBROCK4_CONTROLLER "ecell4::ode::ROSENBROCK4_CONTROLLER"
+ Cpp_EULER "ecell4::ode::EULER"
+
+## Cpp_ODEWorld
+# ecell4::ode::ODEWorld
+cdef extern from "ecell4/ode/ODEWorld.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODEWorld "ecell4::ode::ODEWorld":
+ Cpp_ODEWorld() except +
+ Cpp_ODEWorld(Cpp_Real3&) except +
+ Cpp_ODEWorld(string&) except +
+ # SpaceTraits
+ Real& t()
+ void set_t(Real&)
+ void reset(Cpp_Real3&)
+ Cpp_Real3& edge_lengths()
+ Cpp_Real3 actual_lengths()
+ # CompartmentSpaceTraits
+ Real &volume()
+ Integer num_molecules(Cpp_Species &)
+ Integer num_molecules_exact(Cpp_Species &)
+ vector[Cpp_Species] list_species()
+
+ # CompartmentSpace member functions
+ void set_volume(Real &)
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Particle& p)
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Species& sp, Cpp_Real3& pos)
+ void add_molecules(Cpp_Species &sp, Integer &num)
+ void add_molecules(Cpp_Species &sp, Integer &num, shared_ptr[Cpp_Shape])
+ void remove_molecules(Cpp_Species &sp, Integer &num)
+ # Optional members
+ Real get_value(Cpp_Species &)
+ Real get_value_exact(Cpp_Species &)
+ void set_value(Cpp_Species &sp, Real &num)
+ void save(string) except +
+ void load(string) except +
+ bool has_species(Cpp_Species &)
+ void reserve_species(Cpp_Species &)
+ void release_species(Cpp_Species &)
+ void bind_to(shared_ptr[Cpp_Model]) except +
+ void bind_to(shared_ptr[Cpp_ODENetworkModel])
+ Real evaluate(Cpp_ReactionRule &) except +
+ Real evaluate(Cpp_ODEReactionRule &) except +
+
+## ODEWorld
+# a python wrapper for Cpp_ODEWorld
+cdef class ODEWorld:
+ cdef shared_ptr[Cpp_ODEWorld]* thisptr
+
+cdef ODEWorld ODEWorld_from_Cpp_ODEWorld(shared_ptr[Cpp_ODEWorld] m)
+
+## Cpp_ODESimulator
+cdef extern from "ecell4/ode/ODESimulator.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODESimulator "ecell4::ode::ODESimulator":
+ Cpp_ODESimulator(shared_ptr[Cpp_ODENetworkModel], shared_ptr[Cpp_ODEWorld], Cpp_ODESolverType) except+
+ Cpp_ODESimulator(shared_ptr[Cpp_ODENetworkModel], shared_ptr[Cpp_ODEWorld]) except+
+
+ Cpp_ODESimulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_ODEWorld], Cpp_ODESolverType) except+
+ Cpp_ODESimulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_ODEWorld]) except+
+
+ Cpp_ODESimulator(shared_ptr[Cpp_ODEWorld], Cpp_ODESolverType) except+
+ Cpp_ODESimulator(shared_ptr[Cpp_ODEWorld]) except+
+
+ void initialize()
+ void step() except +
+ bool step(Real) except +
+ Real next_time()
+ Real t()
+ void set_t(Real)
+ Real dt()
+ void set_dt(Real)
+ Integer num_steps()
+ bool check_reaction()
+ Real absolute_tolerance() const
+ Real relative_tolerance() const
+ void set_absolute_tolerance(Real)
+ void set_relative_tolerance(Real)
+
+ shared_ptr[Cpp_ODENetworkModel] model()
+ shared_ptr[Cpp_ODEWorld] world()
+
+ void run(Real) except +
+ void run(Real, shared_ptr[Cpp_Observer]) except +
+ void run(Real, vector[shared_ptr[Cpp_Observer]]) except +
+
+cdef class ODESimulator:
+ cdef Cpp_ODESimulator *thisptr
+
+cdef ODESimulator ODESimulator_from_Cpp_ODESimulator(Cpp_ODESimulator* s)
+
+## Cpp_ODEFactory
+# ecell4::ode::ODEFactory
+cdef extern from "ecell4/ode/ODEFactory.hpp" namespace "ecell4::ode":
+ cdef cppclass Cpp_ODEFactory "ecell4::ode::ODEFactory":
+ Cpp_ODEFactory(Cpp_ODESolverType, Real, Real, Real) except +
+ Cpp_ODEFactory() except +
+ Cpp_ODEWorld* create_world()
+ Cpp_ODEWorld* create_world(string)
+ Cpp_ODEWorld* create_world(Cpp_Real3&)
+ Cpp_ODESimulator* create_simulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_ODEWorld])
+ Cpp_ODESimulator* create_simulator(shared_ptr[Cpp_ODENetworkModel], shared_ptr[Cpp_ODEWorld])
+ Cpp_ODESimulator* create_simulator(shared_ptr[Cpp_ODEWorld])
+ Cpp_ODEFactory* rng_ptr(shared_ptr[Cpp_RandomNumberGenerator]&)
+ @staticmethod
+ Cpp_ODESolverType default_solver_type()
+ @staticmethod
+ Real default_dt()
+ @staticmethod
+ Real default_abs_tol()
+ @staticmethod
+ Real default_rel_tol()
+
+## ODEFactory
+# a python wrapper for Cpp_ODEFactory
+cdef class ODEFactory:
+ cdef Cpp_ODEFactory* thisptr
+
diff --git a/python/lib/ecell4/ode.pyx b/python/lib/ecell4/ode.pyx
new file mode 100644
index 0000000..e8d151c
--- /dev/null
+++ b/python/lib/ecell4/ode.pyx
@@ -0,0 +1,1394 @@
+import collections
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+from libcpp.string cimport string
+from libcpp.vector cimport vector
+
+from ecell4.types cimport *
+from ecell4.shared_ptr cimport shared_ptr
+from ecell4.core cimport *
+
+from cpython cimport PyObject, Py_XINCREF, Py_XDECREF
+
+
+## ODEWorld
+# a python wrapper for Cpp_ODEWorld
+cdef class ODEWorld:
+ """A class representing the World for ODE simulations.
+
+ ODEWorld(edge_lengths=None)
+
+ """
+
+ def __init__(self, edge_lengths=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ edge_lengths : Real3, optional
+ A size of the World.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, edge_lengths=None):
+ cdef string filename
+
+ if edge_lengths is None:
+ self.thisptr = new shared_ptr[Cpp_ODEWorld](new Cpp_ODEWorld())
+ elif isinstance(edge_lengths, Real3):
+ self.thisptr = new shared_ptr[Cpp_ODEWorld](
+ new Cpp_ODEWorld(deref((<Real3>edge_lengths).thisptr)))
+ else:
+ filename = tostring(edge_lengths)
+ self.thisptr = new shared_ptr[Cpp_ODEWorld](new Cpp_ODEWorld(filename))
+
+ def __dealloc__(self):
+ # XXX: Here, we release shared pointer,
+ # and if reference count to the ODEWorld object become zero,
+ # it will be released automatically.
+ del self.thisptr
+
+ def set_t(self, Real t):
+ """set_t(t)
+
+ Set the current time."""
+ self.thisptr.get().set_t(t)
+
+ def t(self):
+ """Return the current time."""
+ return self.thisptr.get().t()
+
+ def edge_lengths(self):
+ """edge_lengths() -> Real3
+
+ Return edge lengths for the space."""
+ cdef Cpp_Real3 lengths = self.thisptr.get().edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def actual_lengths(self):
+ """actual_lengths() -> Real3
+
+ Return the actual edge lengths of the world.
+ Same as ``edge_lengths``.
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().actual_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def set_volume(self, Real vol):
+ """set_volume(volume)
+
+ Set a volume."""
+ self.thisptr.get().set_volume(vol)
+
+ def volume(self):
+ """Return a volume."""
+ return self.thisptr.get().volume()
+
+ def num_molecules(self, Species sp):
+ """num_molecules(sp) -> Integer
+
+ Return the number of molecules. A value is rounded to an integer.
+ See set_value also.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ a species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ the number of molecules (of a given species)
+
+ """
+ return self.thisptr.get().num_molecules(deref(sp.thisptr))
+
+ def num_molecules_exact(self, Species sp):
+ """num_molecules_exact(sp) -> Integer
+
+ Return the number of molecules of a given species.
+ A value is rounded to an integer. See get_value_exact also.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ the number of molecules of a given species
+
+ """
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr))
+
+ def list_species(self):
+ """Return a list of species."""
+ cdef vector[Cpp_Species] raw_list_species = self.thisptr.get().list_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = raw_list_species.begin()
+ while it != raw_list_species.end():
+ retval.append(
+ Species_from_Cpp_Species(<Cpp_Species*> (address(deref(it)))))
+ inc(it)
+ return retval
+
+ def new_particle(self, arg1, Real3 arg2=None):
+ """new_particle(arg1, arg2=None) -> (ParticleID, Particle)
+
+ Create a new particle.
+
+ Parameters
+ ----------
+ arg1 : Particle
+ A particle to be placed.
+
+ or
+
+ arg1 : Species
+ A species of a particle
+ arg2 : Real3
+ A position to place a particle
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle of a new particle
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Particle], bool] retval
+
+ if arg2 is None:
+ retval = self.thisptr.get().new_particle(deref((<Particle> arg1).thisptr))
+ else:
+ retval = self.thisptr.get().new_particle(deref((<Species> arg1).thisptr), deref(arg2.thisptr))
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Particle_from_Cpp_Particle(address(retval.first.second))), retval.second)
+
+ def add_molecules(self, Species sp, Integer num, shape=None):
+ """add_molecules(sp, num, shape=None)
+
+ Add some molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ a species of molecules to add
+ num : Integer
+ the number of molecules to add
+ shape : Shape, optional
+ a shape to add molecules on [not supported yet]
+
+ """
+ if shape is None:
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num)
+ else:
+ self.thisptr.get().add_molecules(
+ deref(sp.thisptr), num, deref((<Shape>(shape.as_base())).thisptr))
+
+ def remove_molecules(self, Species sp, Integer num):
+ """remove_molecules(sp, num)
+
+ Remove molecules
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose molecules to remove
+ num : Integer
+ a number of molecules to be removed
+
+ """
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num)
+
+ def get_value(self, Species sp):
+ """get_value(sp) -> Real
+
+ Return the value matched to a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a pattern whose value you get
+
+ Returns
+ -------
+ Real:
+ the value matched to a given species
+
+ """
+ return self.thisptr.get().get_value(deref(sp.thisptr))
+
+ def get_value_exact(self, Species sp):
+ """get_value_exact(sp) -> Real
+
+ Return the value connected to a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you get
+
+ Returns
+ -------
+ Real:
+ the value connected to a given species
+
+ """
+ return self.thisptr.get().get_value(deref(sp.thisptr))
+
+ def set_value(self, Species sp, Real value):
+ """set_value(sp, value)
+
+ Set the value of the given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you set
+ value : Real
+ a value set
+
+ """
+ self.thisptr.get().set_value(deref(sp.thisptr), value)
+
+ def save(self, filename):
+ """save(filename)
+
+ Save the current state to a HDF5 file.
+
+ Parameters
+ ----------
+ filename : str
+ a file name to be saved.
+
+ """
+ self.thisptr.get().save(tostring(filename))
+
+ def load(self, filename):
+ """load(filename)
+
+ Load a HDF5 file to the current state.
+
+ Parameters
+ ----------
+ filename : str
+ a file name to be loaded.
+
+ """
+ self.thisptr.get().load(tostring(filename))
+
+ def has_species(self, Species sp):
+ """has_species(sp) -> bool
+
+ Check if the given species is belonging to this.
+
+ Parameters
+ ----------
+ sp : Species
+ a species to be checked.
+
+ Returns
+ -------
+ bool:
+ True if the given species is contained.
+
+ """
+ return self.thisptr.get().has_species(deref(sp.thisptr))
+
+ def reserve_species(self, Species sp):
+ """reserve_species(sp)
+
+ Reserve a value for the given species. Use set_value.
+
+ Parameters
+ ----------
+ sp : Species
+ a species to be reserved.
+
+ """
+ self.thisptr.get().reserve_species(deref(sp.thisptr))
+
+ def release_species(self, Species sp):
+ """release_species(sp)
+
+ Release a value for the given species.
+ This function is mainly for developers.
+
+ Parameters
+ ----------
+ sp : Species
+ a species to be released.
+
+ """
+ self.thisptr.get().release_species(deref(sp.thisptr))
+
+ def bind_to(self, m):
+ """bind_to(m)
+
+ Bind a model.
+
+ Parameters
+ ----------
+ m : ODENetworkModel or NetworkModel
+ a model to be bound
+
+ """
+ if isinstance(m, ODENetworkModel):
+ self.thisptr.get().bind_to(deref((<ODENetworkModel>m).thisptr))
+ else:
+ self.thisptr.get().bind_to(Cpp_Model_from_Model(m))
+
+ def evaluate(self, rr):
+ if isinstance(rr, ReactionRule):
+ return self.thisptr.get().evaluate(deref((<ReactionRule>rr).thisptr))
+ elif isinstance(rr, ODEReactionRule):
+ return self.thisptr.get().evaluate(deref((<ODEReactionRule>rr).thisptr))
+ else:
+ raise ValueError(
+ "A ReactionRule or ODEReactionRule must be given [{}].".format(repr(rr)))
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ retval = Space()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Space](
+ <shared_ptr[Cpp_Space]>deref(self.thisptr))
+ return retval
+
+cdef ODEWorld ODEWorld_from_Cpp_ODEWorld(
+ shared_ptr[Cpp_ODEWorld] w):
+ r = ODEWorld(Real3(1, 1, 1))
+ r.thisptr.swap(w)
+ return r
+
+cdef class ODERatelaw:
+ """An abstract base class for ratelaws bound to ODEReactionRule.
+
+ ODERatelaw()
+
+ """
+
+ def __init__(self):
+ """Constructor."""
+ pass
+
+ def __cinit__(self):
+ self.thisptr = new shared_ptr[Cpp_ODERatelaw](
+ <Cpp_ODERatelaw*>(new Cpp_ODERatelawMassAction(0.0))) # Dummy
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def as_string(self):
+ """"Return a name of the function"""
+ return self.thisptr.get().as_string().decode('UTF-8')
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ return self
+
+ def to_derivative(self):
+ r = ODERatelawMassAction_from_Cpp_ODERatelaw(deref(self.thisptr) )
+ if r != None:
+ return r
+
+ r = ODERatelawCallback_from_Cpp_ODERatelaw(deref(self.thisptr) )
+ if r != None:
+ return r
+
+ raise ValueError("Invalid Ratelaw Type")
+ def __reduce__(self):
+ return self.to_derivative().__reduce__()
+
+
+cdef ODERatelaw ODERatelaw_from_Cpp_ODERatelaw(shared_ptr[Cpp_ODERatelaw] s):
+ r = ODERatelaw()
+ r.thisptr.swap(s)
+ return r
+
+cdef ODERatelawMassAction ODERatelawMassAction_from_Cpp_ODERatelaw(shared_ptr[Cpp_ODERatelaw] s):
+ r = ODERatelawMassAction(0.01)
+ cdef shared_ptr[Cpp_ODERatelawMassAction] temp = to_ODERatelawMassAction(s)
+ if temp.get() == NULL:
+ return None
+ r.thisptr.swap(temp)
+ return r
+
+cdef ODERatelawCallback ODERatelawCallback_from_Cpp_ODERatelaw(shared_ptr[Cpp_ODERatelaw] s):
+ r = ODERatelawCallback(lambda x:x)
+ cdef shared_ptr[Cpp_ODERatelawCythonCallback] temp = to_ODERatelawCythonCallback(s)
+ if temp.get() == NULL:
+ return None
+ r.thisptr.swap(temp)
+ return r
+
+cdef class ODERatelawMassAction:
+ """A class for mass action ratelaws.
+
+ ODERatelawMassAction(Real k)
+
+ """
+
+ def __init__(self, Real k):
+ """Constructor.
+
+ Parameters
+ ----------
+ k : Real
+ A kinetic rate for the mass action.
+
+ """
+ pass
+
+ def __cinit__(self, Real k):
+ self.thisptr = new shared_ptr[Cpp_ODERatelawMassAction](
+ <Cpp_ODERatelawMassAction*>(new Cpp_ODERatelawMassAction(k)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def is_available(self):
+ """Check if this ratelaw is available or not. Return True always."""
+ return self.thisptr.get().is_available()
+
+ def set_k(self, Real k):
+ """set_k(k)
+
+ Set a kinetic rate constant.
+
+ Parameters
+ ----------
+ k : float
+ A kinetic rate constant.
+
+ """
+ #self.get().thisptr.set_k(k)
+ self.thisptr.get().set_k(k)
+
+ def get_k(self):
+ """Return the kinetic rate constant as a float value."""
+ #return self.get().thisptr.get_k()
+ return self.thisptr.get().get_k()
+
+ def as_string(self):
+ """"Return a name of the function"""
+ return self.thisptr.get().as_string().decode('UTF-8')
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ base_type = ODERatelaw()
+ del base_type.thisptr
+ base_type.thisptr = new shared_ptr[Cpp_ODERatelaw](
+ <shared_ptr[Cpp_ODERatelaw]>(deref(self.thisptr)))
+ return base_type
+ def __reduce__(self):
+ return (__rebuild_ode_ratelaw, ("ODERatelawMassAction", self.as_string(), self.get_k() ) )
+
+
+# cdef double indirect_function(
+cdef indirect_function(
+ void *func, vector[Real] reactants, vector[Real] products,
+ Real volume, Real t, Cpp_ODEReactionRule *rr):
+ py_reactants = []
+ cdef vector[Real].iterator it1 = reactants.begin()
+ while it1 != reactants.end():
+ py_reactants.append(deref(it1))
+ inc(it1)
+ py_products = []
+ cdef vector[Real].iterator it2 = products.begin()
+ while it2 != products.end():
+ py_products.append(deref(it2))
+ inc(it2)
+ return (<object>func)(
+ py_reactants, py_products, volume, t,
+ ODEReactionRule_from_Cpp_ODEReactionRule(rr))
+
+cdef void inc_ref(void* func):
+ Py_XINCREF(<PyObject*>func)
+
+cdef void dec_ref(void* func):
+ Py_XDECREF(<PyObject*>func)
+
+cdef class ODERatelawCallback:
+ """A class for general ratelaws with a callback.
+
+ ODERatelawCallback(pyfunc, name)
+
+ """
+
+ def __init__(self, pyfunc, name=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ pyfunc : function
+ A Python function for the callback.
+ See set_callback function of this class for details.
+ name : string, optional
+ A name of the function
+
+ """
+ pass
+
+ def __cinit__(self, pyfunc, name=None):
+ if name is None:
+ self.thisptr = new shared_ptr[Cpp_ODERatelawCythonCallback](
+ <Cpp_ODERatelawCythonCallback*>(new Cpp_ODERatelawCythonCallback(
+ <Stepladder_Functype>indirect_function, <void*>pyfunc,
+ <OperateRef_Functype>inc_ref, <OperateRef_Functype>dec_ref,
+ tostring(pyfunc.__name__))))
+ else:
+ self.thisptr = new shared_ptr[Cpp_ODERatelawCythonCallback](
+ <Cpp_ODERatelawCythonCallback*>(new Cpp_ODERatelawCythonCallback(
+ <Stepladder_Functype>indirect_function, <void*>pyfunc,
+ <OperateRef_Functype>inc_ref, <OperateRef_Functype>dec_ref,
+ tostring(name))))
+ self.pyfunc = pyfunc
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def set_callback(self, pyfunc):
+ """set_callback(pyfunc)
+
+ Parameters
+ ----------
+ pyfunc : function
+ A Python function for the callback
+ The function must accept five arguments, and return a velocity.
+ The number of reactants, the number of products, a volume,
+ the current time, and a ODEReactionRule are given as the
+ arguments in this order.
+
+ Examples
+ --------
+ The following callback represents a simple Michaelis-Menten-like
+ equation:
+
+ >>> rl = ODERatelawCallback()
+ >>> rl.set_callback(lambda r, p, v, t, rr: 2.0 * r[0] * r[1] / (1.0 + r[1]))
+
+ Here, we expect that the first reactant is an enzyme,
+ and that the second one is a substrate.
+
+ """
+ self.thisptr.get().set_callback_pyfunc(<Python_CallbackFunctype>pyfunc)
+ self.pyfunc = pyfunc
+ def get_callback(self):
+ return <object>self.thisptr.get().get_callback_pyfunc()
+
+ def set_name(self, name):
+ """"Set the name of a function"""
+ self.thisptr.get().set_name(tostring(name))
+
+ def as_string(self):
+ """"Return a name of the function"""
+ return self.thisptr.get().as_string().decode('UTF-8')
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ retval = ODERatelaw()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_ODERatelaw](
+ <shared_ptr[Cpp_ODERatelaw]>deref(self.thisptr))
+ return retval
+ def get_pyfunc(self):
+ return self.pyfunc
+
+ def __reduce__(self):
+ import sys
+ loaded_modules = sys.modules.keys()
+ if not "dill" in loaded_modules:
+ raise RuntimeError("dill module is required for pickling user-defined function")
+ return (__rebuild_ode_ratelaw, ("ODERatelawCallback", self.as_string(), self.get_callback()) )
+
+def __rebuild_ode_ratelaw(ratelaw_type, name, param):
+ if ratelaw_type == "ODERatelawCallback":
+ m = ODERatelawCallback(param, name)
+ return m
+ elif ratelaw_type == "ODERatelawMassAction":
+ m = ODERatelawMassAction(param)
+ #m.set_name(name)
+ return m
+ else:
+ raise ValueError("Invalid Ratelaw Type")
+
+
+cdef class ODEReactionRule:
+ """A class representing a reaction rule between ``Species``, which accepts at most
+ one rate law to calculate the flux.
+
+ ODEReactionRule(rr)
+
+ """
+
+ def __init__(self, *args):
+ """Constructor.
+
+ Parameters
+ ----------
+ rr : ReactionRule
+
+ """
+ pass
+
+ def __cinit__(self, *args):
+ if len(args) == 0:
+ self.thisptr = new Cpp_ODEReactionRule()
+ self.ratelaw = None
+ elif len(args) == 1 and isinstance(args[0], ReactionRule):
+ self.thisptr = new Cpp_ODEReactionRule(deref((<ReactionRule>args[0]).thisptr))
+ self.ratelaw = None
+ else:
+ raise ValueError("The invalid arguments are given.")
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def k(self):
+ """Return the kinetic rate constant as a float value."""
+ return self.thisptr.k()
+
+ def set_k(self, Real k):
+ """set_k(k)
+
+ Set a kinetic rate constant.
+
+ Parameters
+ ----------
+ k : float
+ A kinetic rate constant.
+
+ """
+ self.thisptr.set_k(k)
+
+ def add_reactant(self, Species sp, coeff=None):
+ """add_reactant(sp, coeff=None)
+
+ Append a reactant to the end.
+
+ Parameters
+ ----------
+ sp : Species
+ A new reactant.
+ coeff : Integer
+ A stoichiometry coefficient.
+
+ """
+ if coeff is not None:
+ self.thisptr.add_reactant(deref(sp.thisptr), coeff)
+ else:
+ self.thisptr.add_reactant(deref(sp.thisptr))
+
+ def add_product(self, Species sp, coeff=None):
+ """add_product(sp, coeff=None)
+
+ Append a product to the end.
+
+ Parameters
+ ----------
+ sp : Species
+ A new product.
+ coeff : Integer
+ A stoichiometry coefficient.
+
+ """
+ if coeff is not None:
+ self.thisptr.add_product(deref(sp.thisptr), coeff)
+ else:
+ self.thisptr.add_product(deref(sp.thisptr))
+
+ def set_reactant_coefficient(self, Integer index, Real coeff):
+ """set_reactant_coefficient(index, coeff)
+
+ Set a stoichiometry coefficient of a reactant at the given index.
+
+ Parameters
+ ----------
+ index : Integer
+ An index pointing the target reactant.
+ coeff : Integer
+ A stoichiometry coefficient.
+
+ """
+ self.thisptr.set_reactant_coefficient(index, coeff)
+
+ def set_product_coefficient(self, Integer index, Real coeff):
+ """set_product_coefficient(index, coeff)
+
+ Set a stoichiometry coefficient of a product at the given index.
+
+ Parameters
+ ----------
+ index : Integer
+ An index pointing the target product.
+ coeff : Integer
+ A stoichiometry coefficient.
+
+ """
+ self.thisptr.set_product_coefficient(index, coeff)
+
+ def set_ratelaw(self, ratelaw_obj):
+ """set_ratelaw(ratelaw_obj)
+
+ Bind a ratelaw.
+
+ Parameters
+ ----------
+ ratelaw_obj : ODERatelaw
+ A ratelaw
+
+ """
+ self.ratelaw = ratelaw_obj
+ self.thisptr.set_ratelaw(deref((<ODERatelaw>(ratelaw_obj.as_base())).thisptr))
+
+ def set_ratelaw_massaction(self, ODERatelawMassAction ratelaw_obj):
+ """set_ratelaw_massaction(ratelaw_obj)
+
+ Bind a mass action ratelaw. This will be deprecated soon.
+
+ Parameters
+ ----------
+ ratelaw_obj : ODERatelawMassAction
+ A ratelaw
+
+ """
+ self.ratelaw = ratelaw_obj
+ self.thisptr.set_ratelaw(deref(ratelaw_obj.thisptr))
+
+ def has_ratelaw(self):
+ """Return if a ratelaw is bound or not."""
+ return self.thisptr.has_ratelaw()
+
+ def get_ratelaw(self):
+ """Return a ratelaw"""
+ return ODERatelaw_from_Cpp_ODERatelaw(self.thisptr.get_ratelaw())
+
+ def is_massaction(self):
+ """Return if a mass action ratelaw is bound or not."""
+ return self.thisptr.is_massaction()
+
+ def reactants(self):
+ """List all reactants.
+
+ Returns
+ -------
+ list:
+ A list of reactant ``Species``.
+
+ """
+ cdef vector[Cpp_Species] cpp_reactants = self.thisptr.reactants()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = cpp_reactants.begin()
+ while it != cpp_reactants.end():
+ retval.append(
+ Species_from_Cpp_Species(<Cpp_Species*>address(deref(it))))
+ inc(it)
+ return retval
+
+ def reactants_coefficients(self):
+ """reactants_coefficients() -> [Integer]
+
+ List all coefficients for reactants.
+
+ Returns
+ -------
+ list:
+ A list of reactant coefficients.
+
+ """
+ cdef vector[Real] coefficients = self.thisptr.reactants_coefficients()
+ retval = []
+ cdef vector[Real].iterator it = coefficients.begin()
+ while it != coefficients.end():
+ retval.append(deref(it))
+ inc(it)
+ return retval
+
+ def products(self):
+ """List all products.
+
+ Returns
+ -------
+ list:
+ A list of product ``Species``.
+
+ """
+ cdef vector[Cpp_Species] cpp_products = self.thisptr.products()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = cpp_products.begin()
+ while it != cpp_products.end():
+ retval.append(
+ Species_from_Cpp_Species(<Cpp_Species*>address(deref(it))))
+ inc(it)
+ return retval
+
+ def products_coefficients(self):
+ """products_coefficients() -> [Integer]
+
+ List all coefficients for products.
+
+ Returns
+ -------
+ list:
+ A list of product coefficients.
+
+ """
+ cdef vector[Real] coefficients = self.thisptr.products_coefficients()
+ retval = []
+ cdef vector[Real].iterator it = coefficients.begin()
+ while it != coefficients.end():
+ retval.append( deref(it) )
+ inc(it)
+ return retval
+
+ def as_string(self):
+ """as_string() -> str
+
+ Return an unicode string describing this object.
+
+ Returns
+ -------
+ str:
+ An unicode string describing this object.
+
+ """
+ return self.thisptr.as_string().decode('UTF-8')
+
+ def __reduce__(self):
+ if self.has_ratelaw():
+ ratelaw = self.get_ratelaw()
+ else:
+ ratelaw = None
+ return (__rebuild_ode_reaction_rule, (self.reactants(), self.products(), self.reactants_coefficients(), self.products_coefficients(), ratelaw))
+
+def __rebuild_ode_reaction_rule(reactants, products, reactants_coefficients, products_coefficients, ratelaw):
+ rr = ODEReactionRule()
+ for sp, coef in zip(reactants, reactants_coefficients):
+ rr.add_reactant(sp, coef)
+ for sp, coef in zip(products, products_coefficients):
+ rr.add_product(sp, coef)
+
+ if ratelaw is None:
+ pass
+ else:
+ rr.set_ratelaw(ratelaw)
+ return rr
+
+cdef ODEReactionRule ODEReactionRule_from_Cpp_ODEReactionRule(Cpp_ODEReactionRule *s):
+ cdef Cpp_ODEReactionRule *new_obj = new Cpp_ODEReactionRule(deref(s))
+ ret = ODEReactionRule()
+ del ret.thisptr
+ ret.thisptr = new_obj
+ return ret
+
+cdef class ODENetworkModel:
+ """A network model class for ODE simulations.
+
+ ODENetworkModel(NetworkModel m=None)
+
+ """
+
+ def __init__(self, m=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ m : Model, optional
+ A network model.
+
+ """
+ pass
+
+ def __cinit__(self, m=None):
+ # self.thisptr = new shared_ptr[Cpp_ODENetworkModel](
+ # <Cpp_ODENetworkModel*>(new Cpp_ODENetworkModel()))
+ if m == None:
+ self.thisptr = new shared_ptr[Cpp_ODENetworkModel](
+ <Cpp_ODENetworkModel*>(new Cpp_ODENetworkModel()))
+ # else:
+ # # self.thisptr = new shared_ptr[Cpp_ODENetworkModel](
+ # # (<Cpp_ODENetworkModel*>(new Cpp_ODENetworkModel(deref(m.thisptr)))))
+ # self.thisptr = new shared_ptr[Cpp_ODENetworkModel](
+ # (<Cpp_ODENetworkModel*>(new Cpp_ODENetworkModel(m.thisptr))))
+ elif isinstance(m, Model):
+ self.thisptr = new shared_ptr[Cpp_ODENetworkModel](
+ (<Cpp_ODENetworkModel*>(new Cpp_ODENetworkModel((<Model>m).thisptr))))
+ elif isinstance(m, NetworkModel):
+ self.thisptr = new shared_ptr[Cpp_ODENetworkModel](
+ (<Cpp_ODENetworkModel*>(new Cpp_ODENetworkModel(<shared_ptr[Cpp_Model]>((<NetworkModel>m).thisptr)))))
+ elif isinstance(m, NetfreeModel):
+ self.thisptr = new shared_ptr[Cpp_ODENetworkModel](
+ (<Cpp_ODENetworkModel*>(new Cpp_ODENetworkModel(<shared_ptr[Cpp_Model]>((<NetfreeModel>m).thisptr)))))
+ else:
+ raise ValueError('Unsupported model type was given.')
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def update_model(self):
+ """Update self to fit the given Model."""
+ self.thisptr.get().update_model()
+
+ def has_network_model(self):
+ """Return if this model is bound to a Model or not."""
+ return self.thisptr.get().has_network_model()
+
+ def ode_reaction_rules(self):
+ """ode_reaction_rules() -> [ODEReactionRule]
+
+ Return a list of ODE reaction rules.
+
+ """
+ cdef vector[Cpp_ODEReactionRule] cpp_rules = self.thisptr.get().ode_reaction_rules()
+ retval = []
+ cdef vector[Cpp_ODEReactionRule].iterator it = cpp_rules.begin()
+ while it != cpp_rules.end():
+ retval.append(ODEReactionRule_from_Cpp_ODEReactionRule(address(deref(it))))
+ inc(it)
+ return retval
+
+ def reaction_rules(self):
+ """reaction_rules() -> [ODEReactionRule]
+
+ Return a list of ODE reaction rules.
+
+ """
+ cdef vector[Cpp_ODEReactionRule] cpp_rules = self.thisptr.get().reaction_rules()
+ retval = []
+ cdef vector[Cpp_ODEReactionRule].iterator it = cpp_rules.begin()
+ while it != cpp_rules.end():
+ retval.append(ODEReactionRule_from_Cpp_ODEReactionRule(address(deref(it))))
+ inc(it)
+ return retval
+
+ def num_reaction_rules(self):
+ """Return a number of reaction rules contained in the model."""
+ return self.thisptr.get().num_reaction_rules()
+
+ def add_reaction_rule(self, rr):
+ """add_reaction_rule(rr)
+
+ Add a new reaction rule.
+
+ Parameters
+ ----------
+ rr : ReactionRule or ODEReactionRule
+ A new reaction rule.
+
+ """
+ if isinstance(rr, ODEReactionRule):
+ self.thisptr.get().add_reaction_rule(deref((<ODEReactionRule>rr).thisptr))
+ elif isinstance(rr, ReactionRule):
+ self.thisptr.get().add_reaction_rule(deref((<ReactionRule>rr).thisptr))
+ else:
+ raise ValueError("invalid argument {}".format(repr(rr)))
+
+ def add_reaction_rules(self, rrs):
+ if isinstance(rrs, list):
+ for rr in rrs:
+ self.add_reaction_rule(rr)
+ else:
+ self.add_reaction_rule(rrs)
+
+ def list_species(self):
+ """Return a list of species, contained in reaction rules in the model."""
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def __reduce__(self):
+ return (__rebuild_ode_network_model, (self.reaction_rules(), ))
+
+def __rebuild_ode_network_model(rrs):
+ m = ODENetworkModel()
+ m.add_reaction_rules(rrs)
+ return m
+
+cdef ODENetworkModel ODENetworkModel_from_Cpp_ODENetworkModel(
+ shared_ptr[Cpp_ODENetworkModel] m):
+ r = ODENetworkModel()
+ r.thisptr.swap(m)
+ return r
+
+# ODESolverType:
+(
+ RUNGE_KUTTA_CASH_KARP54,
+ ROSENBROCK4_CONTROLLER,
+ EULER,
+) = (0, 1, 2)
+
+cdef Cpp_ODESolverType translate_solver_type(solvertype_constant):
+ if solvertype_constant == RUNGE_KUTTA_CASH_KARP54:
+ return RUNGE_KUTTA_CASH_KARP54
+ elif solvertype_constant == ROSENBROCK4_CONTROLLER:
+ return Cpp_ROSENBROCK4_CONTROLLER
+ elif solvertype_constant == EULER:
+ return Cpp_EULER
+ else:
+ raise ValueError(
+ "invalid solver type was given [{0}]".format(repr(solvertype_constant)))
+
+# ODERatelawType:
+(
+ ABSTRACT_TYPE,
+ MASSACTION_TYPE,
+ PYTHON_CALLBACK_TYPE,
+ CPP_CALLBACK_TYPE,
+) = (0, 1, 2, 3)
+
+
+cdef class ODESimulator:
+ """ A class running the simulation with the ode algorithm.
+
+ ODESimulator(m, w, solver_type)
+
+ """
+
+ def __init__(self, arg1, arg2=None, arg3=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ m : ODENetworkModel or Model
+ A model
+ w : ODEWorld
+ A world
+ solver_type : int, optional
+ a type of the ode solver.
+ Choose one from RUNGE_KUTTA_CASH_KARP54, ROSENBROCK4_CONTROLLER and EULER.
+
+ """
+ pass
+
+ def __cinit__(self, arg1, arg2=None, arg3=None):
+ if arg2 is None or not isinstance(arg2, ODEWorld):
+ if not isinstance(arg1, ODEWorld):
+ raise ValueError(
+ "An invalid value [{}] for the first argument.".format(repr(arg1))
+ + " ODEWorld is needed.")
+
+ if arg2 is None:
+ self.thisptr = new Cpp_ODESimulator(
+ deref((<ODEWorld>arg1).thisptr))
+ else:
+ self.thisptr = new Cpp_ODESimulator(
+ deref((<ODEWorld>arg1).thisptr),
+ translate_solver_type(arg2))
+ else:
+ if isinstance(arg1, ODENetworkModel):
+ if arg3 is None:
+ self.thisptr = new Cpp_ODESimulator(
+ deref((<ODENetworkModel>arg1).thisptr),
+ deref((<ODEWorld>arg2).thisptr))
+ else:
+ self.thisptr = new Cpp_ODESimulator(
+ deref((<ODENetworkModel>arg1).thisptr),
+ deref((<ODEWorld>arg2).thisptr),
+ translate_solver_type(arg3))
+ # elif isinstance(arg1, Model):
+ else:
+ if arg3 is None:
+ self.thisptr = new Cpp_ODESimulator(
+ Cpp_Model_from_Model(arg1),
+ deref((<ODEWorld>arg2).thisptr))
+ else:
+ self.thisptr = new Cpp_ODESimulator(
+ Cpp_Model_from_Model(arg1),
+ deref((<ODEWorld>arg2).thisptr),
+ translate_solver_type(arg3))
+ # else:
+ # raise ValueError(
+ # "An invalid value [{}] for the first argument.".format(repr(arg1))
+ # + " ODENetworkModel or Model is needed.")
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def initialize(self):
+ """Initialize the simulator."""
+ self.thisptr.initialize()
+
+ def step(self, upto=None):
+ """step(upto=None) -> bool
+
+ Step the simulation.
+
+ Parameters
+ ----------
+ upto : Real, optional
+ the time which to step the simulation up to
+
+ Returns
+ -------
+ bool:
+ True if the simulation did not reach the given time.
+ When upto is not given, nothing will be returned.
+
+ """
+ if upto is None:
+ self.thisptr.step()
+ else:
+ return self.thisptr.step(upto)
+
+ def next_time(self):
+ """Return the scheduled time for the next step."""
+ return self.thisptr.next_time()
+
+ def t(self):
+ """Return the time."""
+ return self.thisptr.t()
+
+ def set_t(self, Real t_new):
+ """set_t(t)
+
+ Set the current time.
+
+ Parameters
+ ----------
+ t : Real
+ a current time.
+
+ """
+ self.thisptr.set_t(t_new)
+
+ def dt(self):
+ """Return the step interval."""
+ return self.thisptr.dt()
+
+ def set_dt(self, dt_new):
+ """set_dt(dt)
+
+ Set a step interval.
+
+ Parameters
+ ----------
+ dt : Real
+ a step interval
+
+ """
+ self.thisptr.set_dt(dt_new)
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.num_steps()
+
+ def check_reaction(self):
+ """Return if any reaction occurred at the last step, or not.
+ This function always returns False."""
+ return self.thisptr.check_reaction()
+
+ def absolute_tolerance(self):
+ """Return the absolute tolerance."""
+ return self.thisptr.absolute_tolerance()
+
+ def set_absolute_tolerance(self, Real abs_tol):
+ """set_absolute_tolerance(abs_tol)
+
+ Set the absolute tolerance.
+
+ Parameters
+ ----------
+ abs_tol : Real
+ an absolute tolerance.
+
+ """
+ self.thisptr.set_absolute_tolerance(abs_tol)
+
+ def relative_tolerance(self):
+ """Return the relative tolerance."""
+ return self.thisptr.relative_tolerance()
+
+ def set_relative_tolerance(self, Real rel_tol):
+ """set_relative_tolerance(rel_tol)
+
+ Set the relative tolerance.
+
+ Parameters
+ ----------
+ rel_tol : Real
+ an relative tolerance.
+
+ """
+ self.thisptr.set_relative_tolerance(rel_tol)
+
+ def model(self):
+ """Return the model bound."""
+ return ODENetworkModel_from_Cpp_ODENetworkModel(self.thisptr.model())
+
+ def world(self):
+ """Return the world bound."""
+ return ODEWorld_from_Cpp_ODEWorld(self.thisptr.world())
+
+ def run(self, Real duration, observers=None):
+ """run(duration, observers)
+
+ Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ a duration for running a simulation.
+ A simulation is expected to be stopped at t() + duration.
+ observers : list of Obeservers, optional
+ observers
+
+ """
+ cdef vector[shared_ptr[Cpp_Observer]] tmp
+
+ if observers is None:
+ self.thisptr.run(duration)
+ elif isinstance(observers, collections.Iterable):
+ for obs in observers:
+ tmp.push_back(deref((<Observer>(obs.as_base())).thisptr))
+ self.thisptr.run(duration, tmp)
+ else:
+ self.thisptr.run(duration,
+ deref((<Observer>(observers.as_base())).thisptr))
+
+cdef ODESimulator ODESimulator_from_Cpp_ODESimulator(Cpp_ODESimulator* s):
+ r = ODESimulator(
+ ODENetworkModel_from_Cpp_ODENetworkModel(s.model()),
+ ODEWorld_from_Cpp_ODEWorld(s.world()))
+ del r.thisptr
+ r.thisptr = s
+ return r
+
+## ODEFactory
+# a python wrapper for Cpp_ODEFactory
+cdef class ODEFactory:
+ """ A factory class creating a ODEWorld instance and a ODESimulator instance.
+
+ ODEFactory(ODESolverType solver_type=None, Real dt=None, Real abs_tol=None, Real rel_tol=None)
+
+ """
+
+ def __init__(self, solver_type=None, dt=None, abs_tol=None, rel_tol=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ solver_type : int, optional
+ a type of the ode solver.
+ Choose one from RUNGE_KUTTA_CASH_KARP54, ROSENBROCK4_CONTROLLER and EULER.
+ dt : Real, optional
+ a default step interval.
+ abs_tol : Real, optional
+ absolute tolerance.
+ rel_tol : Real, optional
+ relative tolerance.
+
+ """
+ pass
+
+ def __cinit__(self, solver_type=None, dt=None, abs_tol=None, rel_tol=None):
+ self.thisptr = new Cpp_ODEFactory(
+ Cpp_ODEFactory.default_solver_type() if solver_type is None else translate_solver_type(solver_type),
+ Cpp_ODEFactory.default_dt() if dt is None else <Real>dt,
+ Cpp_ODEFactory.default_abs_tol() if abs_tol is None else <Real>abs_tol,
+ Cpp_ODEFactory.default_rel_tol() if rel_tol is None else <Real>rel_tol)
+
+ def rng(self, GSLRandomNumberGenerator rng):
+ """rng(GSLRandomNumberGenerator) -> ODEFactory
+
+ Just return self. This method is for the compatibility between Factory classes.
+
+ """
+ cdef Cpp_ODEFactory *ptr = self.thisptr.rng_ptr(deref(rng.thisptr))
+ assert ptr == self.thisptr
+ return self
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def create_world(self, arg1=None):
+ """create_world(arg1=None) -> ODEWorld
+
+ Return a ODEWorld instance.
+
+ Parameters
+ ----------
+ arg1 : Real3
+ The lengths of edges of a ODEWorld created
+
+ or
+
+ arg1 : str
+ The path of a HDF5 file for ODEWorld
+
+ Returns
+ -------
+ ODEWorld:
+ the created world
+
+ """
+ if arg1 is None:
+ return ODEWorld_from_Cpp_ODEWorld(
+ shared_ptr[Cpp_ODEWorld](self.thisptr.create_world()))
+ elif isinstance(arg1, Real3):
+ return ODEWorld_from_Cpp_ODEWorld(
+ shared_ptr[Cpp_ODEWorld](
+ self.thisptr.create_world(deref((<Real3>arg1).thisptr))))
+ elif isinstance(arg1, str):
+ return ODEWorld_from_Cpp_ODEWorld(
+ shared_ptr[Cpp_ODEWorld](self.thisptr.create_world(tostring(arg1))))
+ raise ValueError("invalid argument")
+
+ # def create_simulator(self, arg1, ODEWorld arg2=None):
+ # if arg2 is None:
+ # return ODESimulator_from_Cpp_ODESimulator(
+ # self.thisptr.create_simulator(deref((<ODEWorld>arg1).thisptr)))
+ # else:
+ # return ODESimulator_from_Cpp_ODESimulator(
+ # self.thisptr.create_simulator(
+ # deref((<ODENetworkModel>arg1).thisptr), deref(arg2.thisptr)))
+
+ def create_simulator(self, arg1, arg2=None):
+ """create_simulator(arg1, arg2) -> ODESimulator
+
+ Return a ODESimulator instance.
+
+ Parameters
+ ----------
+ arg1 : ODEWorld
+ a world
+
+ or
+
+ arg1 : ODENetworkModel or NetworkModel
+ a simulation model
+ arg2 : ODEWorld
+ a world
+
+ Returns
+ -------
+ ODESimulator:
+ the created simulator
+
+ """
+ if arg2 is None:
+ if isinstance(arg1, ODEWorld):
+ return ODESimulator_from_Cpp_ODESimulator(
+ self.thisptr.create_simulator(
+ deref((<ODEWorld>arg1).thisptr)))
+ else:
+ raise ValueError(
+ "invalid argument {}.".format(repr(arg1))
+ + " ODEWorld is needed.")
+ else:
+ if isinstance(arg1, ODENetworkModel):
+ return ODESimulator_from_Cpp_ODESimulator(
+ self.thisptr.create_simulator(
+ deref((<ODENetworkModel>arg1).thisptr),
+ deref((<ODEWorld>arg2).thisptr)))
+ else: # elif isinstance(arg1, NetworkModel):
+ return ODESimulator_from_Cpp_ODESimulator(
+ self.thisptr.create_simulator(
+ Cpp_Model_from_Model(arg1), # (<NetworkModel>arg1).thisptr,
+ deref((<ODEWorld>arg2).thisptr)))
diff --git a/python/lib/ecell4/real3operators.pxd b/python/lib/ecell4/real3operators.pxd
new file mode 100644
index 0000000..a106f2b
--- /dev/null
+++ b/python/lib/ecell4/real3operators.pxd
@@ -0,0 +1,23 @@
+from types cimport Real
+from core cimport Cpp_Real3
+
+
+## Cpp_Real3
+# ecell4::Real3
+cdef extern from "ecell4/core/Real3.hpp" namespace "ecell4":
+ Cpp_Real3 add(Cpp_Real3, Cpp_Real3)
+ Cpp_Real3 subtract(Cpp_Real3, Cpp_Real3)
+ Cpp_Real3 divide(Cpp_Real3, Real)
+ Cpp_Real3 multiply(Cpp_Real3, Real)
+ Cpp_Real3 modulo(Cpp_Real3, Real)
+ Cpp_Real3 modulo(Cpp_Real3, Cpp_Real3)
+ Cpp_Real3 abs(Cpp_Real3)
+ Real dot_product(Cpp_Real3, Cpp_Real3)
+ Cpp_Real3 cross_product(Cpp_Real3, Cpp_Real3)
+ Real length_sq(Cpp_Real3)
+ Real length(Cpp_Real3)
+
+ Cpp_Real3 ones()
+ Cpp_Real3 unitx()
+ Cpp_Real3 unity()
+ Cpp_Real3 unitz()
diff --git a/python/lib/ecell4/shape_functions.pxd b/python/lib/ecell4/shape_functions.pxd
new file mode 100644
index 0000000..db52b3d
--- /dev/null
+++ b/python/lib/ecell4/shape_functions.pxd
@@ -0,0 +1,7 @@
+from types cimport Real
+from core cimport Cpp_PlanarSurface
+
+cdef extern from "ecell4/core/PlanarSurface.hpp" namespace "ecell4":
+ Cpp_PlanarSurface create_x_plane(Real)
+ Cpp_PlanarSurface create_y_plane(Real)
+ Cpp_PlanarSurface create_z_plane(Real)
diff --git a/python/lib/ecell4/shapes.pxi b/python/lib/ecell4/shapes.pxi
new file mode 100644
index 0000000..2cf696e
--- /dev/null
+++ b/python/lib/ecell4/shapes.pxi
@@ -0,0 +1,1277 @@
+from cython.operator cimport dereference as deref
+from cython cimport address
+cimport shape_functions
+
+
+cdef class Shape:
+ """A wrapper for a base class of Shapes.
+
+ Warning: This is mainly for developers.
+ Do not use this for your simulation.
+ """
+
+ def __init__(self):
+ """Constructor."""
+ pass
+
+ def __cinit__(self):
+ self.thisptr = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_Sphere())) #XXX: DUMMY
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+cdef class Surface:
+ """
+ """
+
+ def __init__(self, root=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ root : Shape
+ A volume shape
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, root=None):
+ if root is None:
+ self.thisptr = new shared_ptr[Cpp_Surface](new Cpp_Surface())
+ else:
+ self.thisptr = new shared_ptr[Cpp_Surface](
+ new Cpp_Surface(deref((<Shape>root.as_base()).thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_Surface(
+ <Cpp_Surface> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class Union:
+
+ def __init__(self, a, b):
+ """Constructor.
+
+ Parameters
+ ----------
+ a : Shape
+ The first shape
+ b : Shape
+ The second shape
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, a, b):
+ self.thisptr = new shared_ptr[Cpp_Union](
+ new Cpp_Union(
+ deref((<Shape>a.as_base()).thisptr),
+ deref((<Shape>b.as_base()).thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def surface(self):
+ """Create and return a surface shape.
+
+ Returns
+ -------
+ shape : Surface
+ The surface shape.
+
+ """
+ cdef shared_ptr[Cpp_Surface] *new_obj = new shared_ptr[Cpp_Surface](
+ new Cpp_Surface(self.thisptr.get().surface()))
+ retval = Surface()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_Union(
+ <Cpp_Union> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class Complement:
+
+ def __init__(self, a, b):
+ """Constructor.
+
+ Parameters
+ ----------
+ a : Shape
+ The first shape
+ b : Shape
+ The second shape
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, a, b):
+ self.thisptr = new shared_ptr[Cpp_Complement](
+ new Cpp_Complement(
+ deref((<Shape>a.as_base()).thisptr),
+ deref((<Shape>b.as_base()).thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def surface(self):
+ """Create and return a surface shape.
+
+ Returns
+ -------
+ shape : Surface
+ The surface shape.
+
+ """
+ cdef shared_ptr[Cpp_Surface] *new_obj = new shared_ptr[Cpp_Surface](
+ new Cpp_Surface(self.thisptr.get().surface()))
+ retval = Surface()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_Complement(
+ <Cpp_Complement> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class AffineTransformation:
+ """
+ """
+
+ def __init__(self, root=None):
+ """Constructor.
+
+ Parameters
+ ----------
+ root : Shape
+ A volume shape
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, root=None):
+ if root is None:
+ self.thisptr = new shared_ptr[Cpp_AffineTransformation](
+ new Cpp_AffineTransformation())
+ else:
+ self.thisptr = new shared_ptr[Cpp_AffineTransformation](
+ new Cpp_AffineTransformation(deref((<Shape>root.as_base()).thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def translate(self, Real3 value):
+ """Translate the object.
+
+ Parameters
+ ----------
+ value : Real3
+ A shift
+
+ """
+ self.thisptr.get().translate(deref(value.thisptr))
+
+ def rescale(self, Real3 value):
+ """Rescale the object.
+
+ Parameters
+ ----------
+ value : Real3
+ A scaling factor
+
+ """
+ self.thisptr.get().rescale(deref(value.thisptr))
+
+ def xroll(self, Real value):
+ """Roll the object around x-axis.
+
+ Parameters
+ ----------
+ value : Real
+ A rotation angle
+
+ """
+ self.thisptr.get().xroll(value)
+
+ def yroll(self, Real value):
+ """Roll the object around y-axis.
+
+ Parameters
+ ----------
+ value : Real
+ A rotation angle
+
+ """
+ self.thisptr.get().yroll(value)
+
+ def zroll(self, Real value):
+ """Roll the object around z-axis.
+
+ Parameters
+ ----------
+ value : Real
+ A rotation angle
+
+ """
+ self.thisptr.get().zroll(value)
+
+ def surface(self):
+ """Create and return a surface shape.
+
+ Returns
+ -------
+ shape : Surface
+ The surface shape.
+
+ """
+ cdef shared_ptr[Cpp_Surface] *new_obj = new shared_ptr[Cpp_Surface](
+ new Cpp_Surface(self.thisptr.get().surface()))
+ retval = Surface()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_AffineTransformation(
+ <Cpp_AffineTransformation> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class Sphere:
+ """A class representing a sphere shape, which is available to define
+ structures.
+
+ Sphere(center, radius)
+
+ """
+
+ def __init__(self, Real3 center, Real radius):
+ """Constructor.
+
+ Parameters
+ ----------
+ center : Real3
+ The center position of a sphere.
+ radius : float
+ The radius of a sphere.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real3 center, Real radius):
+ self.thisptr = new shared_ptr[Cpp_Sphere](
+ new Cpp_Sphere(deref(center.thisptr), radius))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def distance(self, Real3 pos):
+ """Return a minimum distance from the given point to the surface.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ distance : float
+ A minimum distance from the given point.
+ Negative if the given point is inside.
+
+ """
+ return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def surface(self):
+ """Create and return a surface shape.
+
+ Returns
+ -------
+ shape : SphericalSurface
+ The surface shape.
+
+ """
+ cdef Cpp_SphericalSurface shape = self.thisptr.get().surface()
+ return SphericalSurface_from_Cpp_SphericalSurface(address(shape))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_Sphere(
+ <Cpp_Sphere> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class SphericalSurface:
+ """A class representing a hollow spherical surface, which is
+ available to define structures.
+
+ SphericalSurface(center, radius)
+
+ """
+
+ def __init__(self, Real3 center, Real radius):
+ """Constructor.
+
+ Parameters
+ ----------
+ center : Real3
+ The center position of a sphere.
+ radius : float
+ The radius of a sphere.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real3 center, Real radius):
+ self.thisptr = new shared_ptr[Cpp_SphericalSurface](
+ new Cpp_SphericalSurface(deref(center.thisptr), radius))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def distance(self, Real3 pos):
+ """Return a minimum distance from the given point to the surface.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ distance : float
+ A minimum distance from the given point.
+ Negative if the given point is inside.
+
+ """
+ return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def inside(self):
+ """Create and return a volume shape.
+
+ Returns
+ -------
+ shape : Sphere
+ The volume shape.
+
+ """
+ cdef Cpp_Sphere shape = self.thisptr.get().inside()
+ return Sphere_from_Cpp_Sphere(address(shape))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_SphericalSurface(
+ <Cpp_SphericalSurface> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class Cylinder:
+ """A class representing a cylinder shape, which is available to define
+ structures.
+
+ Cylinder(center, radius, axis, half_height)
+
+ """
+
+ def __init__(self, Real3 center, Real radius, Real3 axis, Real half_height):
+ """Constructor.
+
+ Parameters
+ ----------
+ center : Real3
+ The center position of a sphere.
+ radius : float
+ The radius of a sphere.
+ axis : Real3
+ The unit axis vector.
+ half_height : float
+ The half of the length.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real3 center, Real radius, Real3 axis, Real half_height):
+ self.thisptr = new shared_ptr[Cpp_Cylinder](
+ new Cpp_Cylinder(deref(center.thisptr), radius, deref(axis.thisptr), half_height))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def distance(self, Real3 pos):
+ """Return a minimum distance from the given point to the surface.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ distance : float
+ A minimum distance from the given point.
+ Negative if the given point is inside.
+
+ """
+ return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def surface(self):
+ """Create and return a surface shape.
+
+ Returns
+ -------
+ shape : CylindricalSurface
+ The surface shape.
+
+ """
+ cdef Cpp_CylindricalSurface shape = self.thisptr.get().surface()
+ return CylindricalSurface_from_Cpp_CylindricalSurface(address(shape))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_Cylinder(
+ <Cpp_Cylinder> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class CylindricalSurface:
+ """A class representing a hollow cylindrical surface, which is
+ available to define structures.
+
+ CylindricalSurface(center, radius, axis, half_height)
+
+ """
+
+ def __init__(self, Real3 center, Real radius, Real3 axis, Real half_height):
+ """Constructor.
+
+ Parameters
+ ----------
+ center : Real3
+ The center position of a sphere.
+ radius : float
+ The radius of a sphere.
+ axis : Real3
+ The unit axis vector.
+ half_height : float
+ The half of the length.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __init__(self, Real3 center, Real radius, Real3 axis, Real half_height):
+ self.thisptr = new shared_ptr[Cpp_CylindricalSurface](
+ new Cpp_CylindricalSurface(deref(center.thisptr), radius, deref(axis.thisptr), half_height))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def distance(self, Real3 pos):
+ """Return a minimum distance from the given point to the surface.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ distance : float
+ A minimum distance from the given point.
+ Negative if the given point is inside.
+
+ """
+ return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def inside(self):
+ """Create and return a volume shape.
+
+ Returns
+ -------
+ shape : Cylinder
+ The volume shape.
+
+ """
+ cdef Cpp_Cylinder shape = self.thisptr.get().inside()
+ return Cylinder_from_Cpp_Cylinder(address(shape))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_CylindricalSurface(
+ <Cpp_CylindricalSurface> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class PlanarSurface:
+ """A class representing a planar surface, which is available to define
+ structures.
+
+ PlanarSurface(origin, e0, e1)
+
+ """
+
+ def __init__(self, Real3 origin, Real3 e0, Real3 e1):
+ """Constructor.
+
+ Parameters
+ ----------
+ origin : Real3
+ A position on the plane.
+ e0 : Real3
+ The first vector along the plane.
+ e1 : Real3
+ The second vector along the plane.
+ e0 and e1 must not be parallel.
+ e0 and e1 are not needed to be an unit vector.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real3 origin, Real3 e0, Real3 e1):
+ self.thisptr = new shared_ptr[Cpp_PlanarSurface](
+ new Cpp_PlanarSurface(deref(origin.thisptr),
+ deref(e0.thisptr), deref(e1.thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ # def distance(self, Real3 pos):
+ # """Return a minimum distance from the given point to the surface.
+
+ # Args:
+ # pos (Real3): A position.
+
+ # Returns:
+ # distance (float): A minimum distance from the given point.
+ # Negative if the given point is inside.
+
+ # """
+ # return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_PlanarSurface(
+ <Cpp_PlanarSurface> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+def create_x_plane(Real x):
+ """Return PlanarSurface(Real3(x, 0, 0), Real3(0, 1, 0), Real3(0, 0, 1))."""
+ cdef Cpp_PlanarSurface surf = shape_functions.create_x_plane(x)
+ return PlanarSurface_from_Cpp_PlanarSurface(address(surf))
+
+def create_y_plane(Real y):
+ """Return PlanarSurface(Real3(0, y, 0), Real3(1, 0, 0), Real3(0, 0, 1))."""
+ cdef Cpp_PlanarSurface surf = shape_functions.create_y_plane(y)
+ return PlanarSurface_from_Cpp_PlanarSurface(address(surf))
+
+def create_z_plane(Real z):
+ """Return PlanarSurface(Real3(0, 0, z), Real3(1, 0, 0), Real3(0, 1, 0))."""
+ cdef Cpp_PlanarSurface surf = shape_functions.create_z_plane(z)
+ return PlanarSurface_from_Cpp_PlanarSurface(address(surf))
+
+cdef class Rod:
+ """A class representing a Rod shape, which is available to define
+ structures. The cylinder is aligned to x-axis.
+
+ Rod(length, radius, origin=Real3(0, 0, 0))
+
+ """
+
+ def __init__(self, Real length, Real radius,
+ Real3 origin = Real3(0, 0, 0)):
+ """Constructor.
+
+ Parameters
+ ----------
+ length : float
+ The length of a cylinder part of a rod.
+ radius : float
+ The radius of a cylinder and sphere caps.
+ origin : Real3, optional
+ The center position of a rod.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real length, Real radius,
+ Real3 origin = Real3(0, 0, 0)):
+ self.thisptr = new shared_ptr[Cpp_Rod](
+ new Cpp_Rod(length, radius, deref(origin.thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr;
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def distance(self, Real3 pos):
+ """Return a minimum distance from the given point to the surface.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ distance : float
+ A minimum distance from the given point.
+ Negative if the given point is inside.
+
+ """
+ return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def origin(self):
+ """Return a center position of mass"""
+ cdef Cpp_Real3 origin = self.thisptr.get().origin()
+ return Real3_from_Cpp_Real3(address(origin))
+
+ def length(self):
+ """Return a length of a cylinder part."""
+ return self.thisptr.get().length()
+
+ def radius(self):
+ """Return a radius of a cylinder."""
+ return self.thisptr.get().radius()
+
+ def shift(self, Real3 vec):
+ """Move the center toward the given displacement
+
+ Parameters
+ ----------
+ vec : Real3
+ A displacement.
+
+ """
+ self.thisptr.get().shift(deref(vec.thisptr))
+
+ def surface(self):
+ """Create and return a surface shape.
+
+ Returns
+ -------
+ shape : RodSurface
+ The surface shape.
+
+ """
+ cdef Cpp_RodSurface surface = self.thisptr.get().surface()
+ return RodSurface_from_Cpp_RodSurface(address(surface))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_Rod(<Cpp_Rod> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class RodSurface:
+ """A class representing a hollow rod surface shape, which is
+ available to define structures. The cylinder is aligned to x-axis.
+
+ RodSurface(length, radius, origin=Real3(0, 0, 0))
+
+ """
+
+ def __init__(self, Real length, Real radius,
+ Real3 origin = Real3(0, 0, 0)):
+ """Constructor.
+
+ Parameters
+ ----------
+ length : float
+ The length of a cylinder part of a rod.
+ radius : float
+ The radius of a cylinder and sphere caps.
+ origin : Real3, optional
+ The center position of a rod.
+
+ """
+ pass # XXX: Only used for doc string
+
+
+ def __cinit__(self, Real length, Real radius,
+ Real3 origin = Real3(0, 0, 0)):
+ self.thisptr = new shared_ptr[Cpp_RodSurface](
+ new Cpp_RodSurface(length, radius, deref(origin.thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def distance(self, Real3 pos):
+ """Return a minimum distance from the given point to the surface.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ distance : float
+ A minimum distance from the given point.
+ Negative if the given point is inside.
+
+ """
+ return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def origin(self):
+ """Return a center position of mass"""
+ cdef Cpp_Real3 origin = self.thisptr.get().origin()
+ return Real3_from_Cpp_Real3(address(origin))
+
+ def length(self):
+ """Return a length of a cylinder part."""
+ return self.thisptr.get().length()
+
+ def radius(self):
+ """Return a radius of a cylinder."""
+ return self.thisptr.get().radius()
+
+ def shift(self, Real3 vec):
+ """Move the center toward the given displacement
+
+ Parameters
+ ----------
+ vec : Real3
+ A displacement.
+
+ """
+ self.thisptr.get().shift(deref(vec.thisptr))
+
+ def inside(self):
+ """Create and return a volume shape.
+
+ Returns
+ -------
+ shape : Rod
+ The volume shape.
+
+ """
+ cdef Cpp_Rod shape = self.thisptr.get().inside()
+ return Rod_from_Cpp_Rod(address(shape))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_RodSurface(
+ <Cpp_RodSurface> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class AABB:
+ """A class representing an axis aligned bounding box (AABB),
+ which is available to define structures.
+
+ AABB(lower, upper)
+
+ """
+
+ def __init__(self, Real3 lower, Real3 upper):
+ """Constructor.
+
+ Parameters
+ ----------
+ lower : Real3
+ A vertex suggesting the lower bounds.
+ upper : Real3
+ A vertex suggesting the upper bounds.
+
+ """
+ pass # XXX: Only used for doc string
+
+ def __cinit__(self, Real3 lower, Real3 upper):
+ self.thisptr = new shared_ptr[Cpp_AABB](
+ new Cpp_AABB(deref(lower.thisptr), deref(upper.thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def distance(self, Real3 pos):
+ """Return a minimum distance from the given point to the surface.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ distance : float
+ A minimum distance from the given point.
+ Negative if the given point is inside.
+
+ """
+ return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def upper(self):
+ """Return a vertex suggesting the upper bounds."""
+ cdef Cpp_Real3 pos = self.thisptr.get().upper()
+ return Real3_from_Cpp_Real3(address(pos))
+
+ def lower(self):
+ """Return a vertex suggesting the lower bounds."""
+ cdef Cpp_Real3 pos = self.thisptr.get().lower()
+ return Real3_from_Cpp_Real3(address(pos))
+
+ def surface(self):
+ """Create and return a surface shape.
+
+ Returns
+ -------
+ shape : Surface
+ The surface shape.
+
+ """
+ cdef shared_ptr[Cpp_Surface] *new_obj = new shared_ptr[Cpp_Surface](
+ new Cpp_Surface(self.thisptr.get().surface()))
+ retval = Surface()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_AABB(<Cpp_AABB> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef class MeshSurface:
+ """A class representing a triangular mesh surface, which is
+ available to define structures.
+ The polygonal shape is given as a STL (STereoLithography) format.
+ This object needs VTK support.
+ """
+
+ def __init__(self, filename, Real3 edge_lengths):
+ """Constructor.
+
+ Parameters
+ ----------
+ filename : str
+ An input file name given in STL format.
+ edge_lengths : Real3
+ Bounds. The object is automatically resized to fit into the
+ given lengths.
+
+ """
+ def __cinit__(self, filename, Real3 edge_lengths):
+ self.thisptr = new shared_ptr[Cpp_MeshSurface](
+ new Cpp_MeshSurface(tostring(filename), deref(edge_lengths.thisptr)))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ # def distance(self, Real3 pos):
+ # """Return a minimum distance from the given point to the surface.
+
+ # Args:
+ # pos (Real3): A position.
+
+ # Returns:
+ # distance (float): A minimum distance from the given point.
+ # Negative if the given point is inside.
+
+ # """
+ # return self.thisptr.get().distance(deref(pos.thisptr))
+
+ def dimension(self):
+ """Return a dimension of this shape."""
+ return self.thisptr.get().dimension()
+
+ def is_inside(self, Real3 pos):
+ """Return if the given point is inside or not.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position.
+
+ Returns
+ -------
+ value : float
+ Zero or negative if the given point is inside.
+
+ """
+ return self.thisptr.get().is_inside(deref(pos.thisptr))
+
+ def as_base(self):
+ """Clone self as a base class. This function is for developers."""
+ cdef shared_ptr[Cpp_Shape] *new_obj = new shared_ptr[Cpp_Shape](
+ <Cpp_Shape*>(new Cpp_MeshSurface(
+ <Cpp_MeshSurface> deref(self.thisptr.get()))))
+ retval = Shape()
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+
+cdef Sphere Sphere_from_Cpp_Sphere(Cpp_Sphere* shape):
+ cdef shared_ptr[Cpp_Sphere] *new_obj = new shared_ptr[Cpp_Sphere](
+ new Cpp_Sphere(<Cpp_Sphere> deref(shape)))
+ retval = Sphere(Real3(0, 0, 0), 0)
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef SphericalSurface SphericalSurface_from_Cpp_SphericalSurface(
+ Cpp_SphericalSurface* shape):
+ cdef shared_ptr[Cpp_SphericalSurface] *new_obj = new shared_ptr[Cpp_SphericalSurface](
+ new Cpp_SphericalSurface(<Cpp_SphericalSurface> deref(shape)))
+ retval = SphericalSurface(Real3(0, 0, 0), 0)
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef Cylinder Cylinder_from_Cpp_Cylinder(Cpp_Cylinder* shape):
+ cdef shared_ptr[Cpp_Cylinder] *new_obj = new shared_ptr[Cpp_Cylinder](
+ new Cpp_Cylinder(<Cpp_Cylinder> deref(shape)))
+ retval = Cylinder(Real3(0, 0, 0), 0, Real3(0, 0, 0), 0)
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef CylindricalSurface CylindricalSurface_from_Cpp_CylindricalSurface(
+ Cpp_CylindricalSurface* shape):
+ cdef shared_ptr[Cpp_CylindricalSurface] *new_obj = new shared_ptr[Cpp_CylindricalSurface](
+ new Cpp_CylindricalSurface(<Cpp_CylindricalSurface> deref(shape)))
+ retval = CylindricalSurface(Real3(0, 0, 0), 0, Real3(0, 0, 0), 0)
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef Rod Rod_from_Cpp_Rod(Cpp_Rod* shape):
+ cdef shared_ptr[Cpp_Rod] *new_obj = new shared_ptr[Cpp_Rod](
+ new Cpp_Rod(<Cpp_Rod> deref(shape)))
+ retval = Rod(0.5e-6, 2e-6)
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef RodSurface RodSurface_from_Cpp_RodSurface(Cpp_RodSurface* shape):
+ cdef shared_ptr[Cpp_RodSurface] *new_obj = new shared_ptr[Cpp_RodSurface](
+ new Cpp_RodSurface(<Cpp_RodSurface> deref(shape)))
+ retval = RodSurface(0.5e-6, 2e-6)
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef AABB AABB_from_Cpp_AABB(Cpp_AABB* shape):
+ cdef shared_ptr[Cpp_AABB] *new_obj = new shared_ptr[Cpp_AABB](
+ new Cpp_AABB(<Cpp_AABB> deref(shape)))
+ retval = AABB(Real3(0, 0, 0), Real3(0, 0, 0))
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
+
+cdef PlanarSurface PlanarSurface_from_Cpp_PlanarSurface(Cpp_PlanarSurface* shape):
+ cdef shared_ptr[Cpp_PlanarSurface] *new_obj = new shared_ptr[Cpp_PlanarSurface](
+ new Cpp_PlanarSurface(<Cpp_PlanarSurface> deref(shape)))
+ retval = PlanarSurface(Real3(0, 0, 0), Real3(1, 0, 0), Real3(0, 1, 0))
+ del retval.thisptr
+ retval.thisptr = new_obj
+ return retval
diff --git a/python/lib/ecell4/shared_ptr.pxd b/python/lib/ecell4/shared_ptr.pxd
new file mode 100644
index 0000000..0db1707
--- /dev/null
+++ b/python/lib/ecell4/shared_ptr.pxd
@@ -0,0 +1,7 @@
+cdef extern from "<boost/shared_ptr.hpp>" namespace "boost":
+ cdef cppclass shared_ptr[T]:
+ shared_ptr()
+ shared_ptr(T*)
+ shared_ptr(shared_ptr[T]&)
+ T* get()
+ void swap(shared_ptr[T]&)
diff --git a/python/lib/ecell4/spatiocyte.pxd b/python/lib/ecell4/spatiocyte.pxd
new file mode 100644
index 0000000..4f5c501
--- /dev/null
+++ b/python/lib/ecell4/spatiocyte.pxd
@@ -0,0 +1,201 @@
+from libcpp.string cimport string
+from libcpp cimport bool
+from libcpp.vector cimport vector
+
+from ecell4.types cimport *
+from ecell4.shared_ptr cimport shared_ptr
+from ecell4.core cimport *
+
+
+## Cpp_ReactionInfo
+cdef extern from "ecell4/spatiocyte/SpatiocyteSimulator.hpp" namespace "ecell4::spatiocyte":
+ cdef cppclass Cpp_ReactionInfo "ecell4::spatiocyte::ReactionInfo":
+ Cpp_ReactionInfo(Real, vector[pair[Cpp_ParticleID, Cpp_Voxel]], vector[pair[Cpp_ParticleID, Cpp_Voxel]])
+ Cpp_ReactionInfo(Cpp_ReactionInfo&)
+ Real t()
+ vector[pair[Cpp_ParticleID, Cpp_Voxel]] reactants()
+ vector[pair[Cpp_ParticleID, Cpp_Voxel]] products()
+
+## ReactionInfo
+# a python wrapper for Cpp_ReactionInfo
+cdef class ReactionInfo:
+ cdef Cpp_ReactionInfo* thisptr
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri)
+
+## Cpp_SpatiocyteWorld
+# ecell4::spatiocyte::SpatiocyteWorld
+cdef extern from "ecell4/spatiocyte/SpatiocyteWorld.hpp" namespace "ecell4::spatiocyte":
+ cdef cppclass Cpp_SpatiocyteWorld "ecell4::spatiocyte::SpatiocyteWorld":
+ Cpp_SpatiocyteWorld(
+ Cpp_Real3& edge_lengths, const Real& voxel_radius,
+ shared_ptr[Cpp_RandomNumberGenerator] rng) except +
+ Cpp_SpatiocyteWorld(
+ Cpp_Real3& edge_lengths, const Real& voxel_radius) except +
+ Cpp_SpatiocyteWorld(Cpp_Real3& edge_lengths) except +
+ Cpp_SpatiocyteWorld(string&) except +
+ Cpp_SpatiocyteWorld() except +
+
+ void set_t(Real t)
+ Real t()
+ Cpp_Real3& edge_lengths()
+ Real volume()
+ Real voxel_volume()
+ Cpp_Real3 actual_lengths()
+ Real get_volume(Cpp_Species)
+
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Particle& p)
+ pair[pair[Cpp_ParticleID, Cpp_Particle], bool] new_particle(Cpp_Species& sp, Cpp_Real3& pos)
+ bool remove_particle(Cpp_ParticleID& pid)
+ bool remove_voxel(Cpp_ParticleID& pid)
+ pair[Cpp_ParticleID, Cpp_Particle] get_particle(Cpp_ParticleID& pid)
+ pair[Cpp_ParticleID, Cpp_Voxel] get_voxel(Cpp_ParticleID& pid)
+ pair[Cpp_ParticleID, Cpp_Voxel] get_voxel_at(Integer)
+ bool on_structure(Cpp_Voxel&)
+ # bool on_structure(Cpp_Species&, Integer)
+
+ void set_value(Cpp_Species&, Real)
+ Real get_value(Cpp_Species&)
+ Real get_value_exact(Cpp_Species&)
+ vector[Cpp_Species] list_species()
+ vector[Cpp_Species] list_structure_species()
+ vector[Cpp_Species] list_non_structure_species()
+ Integer num_particles()
+ Integer num_particles(Cpp_Species& sp)
+ Integer num_particles_exact(Cpp_Species& sp)
+ Integer num_voxels()
+ Integer num_voxels(Cpp_Species& sp)
+ Integer num_voxels_exact(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_particles_exact(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_structure_particles()
+ vector[pair[Cpp_ParticleID, Cpp_Particle]] list_non_structure_particles()
+ bool has_particle(Cpp_ParticleID& pid)
+ bool update_particle(Cpp_ParticleID& pid, Cpp_Particle& p)
+ # vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius)
+ # vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius, Cpp_ParticleID& ignore)
+ # vector[pair[pair[Cpp_ParticleID, Cpp_Particle], Real]] list_particles_within_radius(Cpp_Real3& pos, Real& radius, Cpp_ParticleID& ignore1, Cpp_ParticleID& ignore2)
+ # Cpp_Real3 periodic_transpose(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ # Cpp_Real3 apply_boundary(Cpp_Real3& pos)
+ # Real distance_sq(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ # Real distance(Cpp_Real3& pos1, Cpp_Real3& pos2)
+ # # bool has_species(Cpp_Species& sp)
+ Integer num_molecules(Cpp_Species& sp)
+ Integer num_molecules_exact(Cpp_Species& sp)
+ void add_molecules(Cpp_Species& sp, Integer num)
+ void remove_molecules(Cpp_Species& sp, Integer num)
+ # shared_ptr[Cpp_GSLRandomNumberGenerator] rng()
+ # Integer get_neighbor(Integer, Integer)
+ Integer get_neighbor(Integer, Integer)
+ void save(string filename) except +
+ void load(string filename)
+ pair[pair[Cpp_ParticleID, Cpp_Voxel], bool] new_voxel(Cpp_Voxel& p)
+ pair[pair[Cpp_ParticleID, Cpp_Voxel], bool] new_voxel(Cpp_Species& sp, Integer pos)
+ pair[pair[Cpp_ParticleID, Cpp_Voxel], bool] new_voxel_structure(Cpp_Species& sp, Integer pos)
+ vector[pair[Cpp_ParticleID, Cpp_Voxel]] list_voxels()
+ vector[pair[Cpp_ParticleID, Cpp_Voxel]] list_voxels(Cpp_Species& sp)
+ vector[pair[Cpp_ParticleID, Cpp_Voxel]] list_voxels_exact(Cpp_Species& sp)
+ bool update_voxel(Cpp_ParticleID, Cpp_Voxel)
+ bool has_voxel(Cpp_ParticleID)
+ Real voxel_radius()
+
+ Integer size()
+ Cpp_Integer3 shape()
+ # Integer inner_size()
+ # Cpp_Integer3 inner_shape()
+
+ void bind_to(shared_ptr[Cpp_Model])
+ # Cpp_Real3 coordinate2position(Integer)
+ # Integer position2coordinate(Cpp_Real3)
+ shared_ptr[Cpp_RandomNumberGenerator] rng()
+
+ Cpp_Real3 coordinate2position(Integer)
+ # Cpp_Integer3 coordinate2global(Integer)
+ # Integer global2coordinate(Cpp_Integer3)
+ # Cpp_Real3 global2position(Cpp_Integer3)
+ # Cpp_Integer3 position2global(Cpp_Real3)
+ Integer position2coordinate(Cpp_Real3)
+
+ Integer add_structure(Cpp_Species&, shared_ptr[Cpp_Shape]) except +
+ void add_molecules(Cpp_Species& sp, Integer num, shared_ptr[Cpp_Shape])
+
+ @staticmethod
+ Real calculate_voxel_volume(Real)
+ @staticmethod
+ Cpp_Real3 calculate_hcp_lengths(Real)
+ @staticmethod
+ Cpp_Integer3 calculate_shape(Cpp_Real3&, Real)
+ @staticmethod
+ Real calculate_volume(Cpp_Real3&, Real)
+
+ pair[pair[Cpp_ParticleID, Cpp_Voxel], bool] new_voxel_interface(Cpp_Species& sp, Integer pos)
+ Integer add_interface(Cpp_Species&) except +
+
+ cdef Cpp_SpatiocyteWorld* create_spatiocyte_world_cell_list_impl_alias(
+ Cpp_Real3&, Real, Cpp_Integer3&, shared_ptr[Cpp_RandomNumberGenerator]&)
+ cdef Cpp_SpatiocyteWorld* create_spatiocyte_world_vector_impl_alias(
+ Cpp_Real3&, Real, shared_ptr[Cpp_RandomNumberGenerator]&)
+
+## SpatiocyteWorld
+# a python wrapper for Cpp_SpatiocyteWorld
+cdef class SpatiocyteWorld:
+ cdef shared_ptr[Cpp_SpatiocyteWorld]* thisptr
+
+cdef SpatiocyteWorld SpatiocyteWorld_from_Cpp_SpatiocyteWorld(
+ shared_ptr[Cpp_SpatiocyteWorld] m)
+
+## Cpp_SpatiocyteSimulator
+# ecell4::spatiocyte::SpatiocyteSimulator
+cdef extern from "ecell4/spatiocyte/SpatiocyteSimulator.hpp" namespace "ecell4::spatiocyte":
+ cdef cppclass Cpp_SpatiocyteSimulator "ecell4::spatiocyte::SpatiocyteSimulator":
+ Cpp_SpatiocyteSimulator(
+ shared_ptr[Cpp_Model], shared_ptr[Cpp_SpatiocyteWorld]) except +
+ Cpp_SpatiocyteSimulator(
+ shared_ptr[Cpp_SpatiocyteWorld]) except +
+ Integer num_steps()
+ Real next_time()
+ void step() except +
+ bool step(Real& upto) except +
+ Real t()
+ void set_t(Real)
+ Real dt()
+ void set_dt(Real)
+ void initialize()
+ # void set_alpha(Real)
+ # Real get_alpha()
+ # Real calculate_alpha(Cpp_ReactionRule)
+ bool check_reaction()
+ vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] last_reactions()
+ shared_ptr[Cpp_Model] model()
+ shared_ptr[Cpp_SpatiocyteWorld] world()
+ void run(Real) except +
+ void run(Real, shared_ptr[Cpp_Observer]) except +
+ void run(Real, vector[shared_ptr[Cpp_Observer]]) except +
+
+## SpatiocyteSimulator
+# a python wrapper for Cpp_SpatiocyteSimulator
+cdef class SpatiocyteSimulator:
+ cdef Cpp_SpatiocyteSimulator* thisptr
+
+cdef SpatiocyteSimulator SpatiocyteSimulator_from_Cpp_SpatiocyteSimulator(Cpp_SpatiocyteSimulator* s)
+
+## Cpp_SpatiocyteFactory
+# ecell4::spatiocyte::SpatiocyteFactory
+cdef extern from "ecell4/spatiocyte/SpatiocyteFactory.hpp" namespace "ecell4::spatiocyte":
+ cdef cppclass Cpp_SpatiocyteFactory "ecell4::spatiocyte::SpatiocyteFactory":
+ Cpp_SpatiocyteFactory(Real) except +
+ Cpp_SpatiocyteWorld* create_world()
+ Cpp_SpatiocyteWorld* create_world(string)
+ Cpp_SpatiocyteWorld* create_world(Cpp_Real3&)
+ Cpp_SpatiocyteWorld* create_world(shared_ptr[Cpp_Model])
+ Cpp_SpatiocyteSimulator* create_simulator(shared_ptr[Cpp_Model], shared_ptr[Cpp_SpatiocyteWorld])
+ Cpp_SpatiocyteSimulator* create_simulator(shared_ptr[Cpp_SpatiocyteWorld])
+ Cpp_SpatiocyteFactory* rng_ptr(shared_ptr[Cpp_RandomNumberGenerator]&)
+ @staticmethod
+ Real default_voxel_radius()
+
+## SpatiocyteFactory
+# a python wrapper for Cpp_SpatiocyteFactory
+cdef class SpatiocyteFactory:
+ cdef Cpp_SpatiocyteFactory* thisptr
diff --git a/python/lib/ecell4/spatiocyte.pyx b/python/lib/ecell4/spatiocyte.pyx
new file mode 100644
index 0000000..f412ec7
--- /dev/null
+++ b/python/lib/ecell4/spatiocyte.pyx
@@ -0,0 +1,1573 @@
+import collections
+from cython.operator cimport dereference as deref, preincrement as inc
+from cython cimport address
+from libcpp.string cimport string
+from libcpp.vector cimport vector
+
+from ecell4.types cimport *
+from ecell4.shared_ptr cimport shared_ptr
+from ecell4.core cimport *
+
+## ReactionInfo
+cdef class ReactionInfo:
+ """A class stores detailed information about a reaction in spatiocyte.
+
+ ReactionInfo(t, reactants, products)
+
+ """
+
+ def __init__(self, Real t, reactants, products):
+ """Constructor.
+
+ Args:
+ t (Real): A time when a reaction occurred
+ reactants (list): A list of reactants.
+ Reactants are given as a pair of ``ParticleID`` and ``Voxel``.
+ products (list): A list of products.
+ Products are given as a pair of ``ParticleID`` and ``Voxel``.
+
+ """
+ pass #XXX: only used for doc string
+
+
+ def __cinit__(self, Real t, reactants, products):
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]] reactants_
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]] products_
+
+ for pid, p in reactants:
+ reactants_.push_back(
+ pair[Cpp_ParticleID, Cpp_Voxel](
+ deref((<ParticleID>pid).thisptr), deref((<Voxel>p).thisptr)))
+ for pid, p in products:
+ products_.push_back(
+ pair[Cpp_ParticleID, Cpp_Voxel](
+ deref((<ParticleID>pid).thisptr), deref((<Voxel>p).thisptr)))
+
+ self.thisptr = new Cpp_ReactionInfo(t, reactants_, products_)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def t(self):
+ """Return a time when a reaction occurred."""
+ return self.thisptr.t()
+
+ def reactants(self):
+ """Return a list of reactants
+
+ Returns:
+ list: A list of pairs of ``ParticleID`` and ``Voxel``.
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]] particles
+ particles = self.thisptr.reactants()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Voxel_from_Cpp_Voxel(
+ <Cpp_Voxel*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def products(self):
+ """Return a list of products
+
+ Returns:
+ list: A list of pairs of ``ParticleID`` and ``Voxel``.
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]] particles
+ particles = self.thisptr.products()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Voxel_from_Cpp_Voxel(
+ <Cpp_Voxel*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def __reduce__(self):
+ return (ReactionInfo, (self.t(), self.reactants(), self.products()))
+
+cdef ReactionInfo ReactionInfo_from_Cpp_ReactionInfo(Cpp_ReactionInfo* ri):
+ cdef Cpp_ReactionInfo *new_obj = new Cpp_ReactionInfo(<Cpp_ReactionInfo> deref(ri))
+ r = ReactionInfo(0, [], [])
+ del r.thisptr
+ r.thisptr = new_obj
+ return r
+
+## SpatiocyteWorld
+# a python wrapper for Cpp_SpatiocyteWorld
+cdef class SpatiocyteWorld:
+ """A class containing the properties of the spatiocyte world.
+
+ SpatiocyteWorld(edge_lengths=None, voxel_radius=None, GSLRandomNumberGenerator rng=None)
+
+ """
+
+ def __init__(self, edge_lengths = None, voxel_radius = None,
+ GSLRandomNumberGenerator rng = None):
+ """Constructor.
+
+ Parameters
+ ----------
+ edge_lengths : Real3, optional
+ A size of the World.
+ voxel_radius : Real, optional
+ A radius of a voxel.
+ rng : GSLRandomNumberGenerator, optional
+ A random number generator.
+
+ """
+ pass
+
+ def __cinit__(self, edge_lengths = None, voxel_radius = None,
+ GSLRandomNumberGenerator rng = None):
+ cdef string filename
+
+ if edge_lengths is None:
+ self.thisptr = new shared_ptr[Cpp_SpatiocyteWorld](new Cpp_SpatiocyteWorld())
+ elif voxel_radius is None:
+ if isinstance(edge_lengths, Real3):
+ self.thisptr = new shared_ptr[Cpp_SpatiocyteWorld](
+ new Cpp_SpatiocyteWorld(
+ deref((<Real3>edge_lengths).thisptr)))
+ else:
+ filename = tostring(edge_lengths)
+ self.thisptr = new shared_ptr[Cpp_SpatiocyteWorld](
+ new Cpp_SpatiocyteWorld(filename))
+ elif rng is None:
+ self.thisptr = new shared_ptr[Cpp_SpatiocyteWorld](
+ new Cpp_SpatiocyteWorld(
+ deref((<Real3>edge_lengths).thisptr), <Real>voxel_radius))
+ else:
+ self.thisptr = new shared_ptr[Cpp_SpatiocyteWorld](
+ new Cpp_SpatiocyteWorld(
+ deref((<Real3>edge_lengths).thisptr), <Real>voxel_radius,
+ deref(rng.thisptr)))
+
+ def __dealloc__(self):
+ # XXX: Here, we release shared pointer,
+ # and if reference count to the SpatiocyteWorld object,
+ # it will be released automatically.
+ del self.thisptr
+
+ def set_t(self, Real t):
+ """set_t(t)
+
+ Set the value of the time of the world.
+
+ Parameters
+ ----------
+ t : Real
+ The time of the world
+
+ """
+ self.thisptr.get().set_t(t)
+
+ def t(self):
+ """Return the time of the world."""
+ return self.thisptr.get().t()
+
+ def volume(self):
+ """Return the volume of the world."""
+ return self.thisptr.get().volume()
+
+ def voxel_volume(self):
+ """Return the volume of a voxel."""
+ return self.thisptr.get().voxel_volume()
+
+ def get_volume(self, Species sp):
+ """get_volume(sp) -> Real
+
+ Return a volume of the given structure.
+
+ Parameters
+ ----------
+ sp : Species
+ A species for the target structure.
+
+ Returns
+ -------
+ Real:
+ A total volume of voxels belonging to the structure.
+
+ """
+ return self.thisptr.get().get_volume(deref(sp.thisptr))
+
+ def actual_lengths(self):
+ """Return the actual edge lengths of the world.
+
+ Returns
+ -------
+ Real3:
+ The actual edge lengths of the world
+
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().actual_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def new_particle(self, arg1, Real3 arg2=None):
+ """new_particle(arg1, arg2=None) -> (ParticleID, Particle)
+
+ Create a new particle.
+
+ Parameters
+ ----------
+ arg1 : Particle
+ A particle to be placed.
+
+ or
+
+ arg1 : Species
+ A species of a particle
+ arg2 : Real3
+ A coordinate to place a particle
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle of a new particle
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Particle], bool] retval
+
+ if arg2 is None:
+ retval = self.thisptr.get().new_particle(deref((<Particle> arg1).thisptr))
+ else:
+ retval = self.thisptr.get().new_particle(deref((<Species> arg1).thisptr), deref(arg2.thisptr))
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Particle_from_Cpp_Particle(address(retval.first.second))), retval.second)
+
+ def get_particle(self, ParticleID pid):
+ """get_particle(pid) -> (ParticleID, Particle)
+
+ Return the particle associated a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A id of the particle you want
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Particle
+
+ """
+ cdef pair[Cpp_ParticleID, Cpp_Particle] \
+ pid_particle_pair = self.thisptr.get().get_particle(deref(pid.thisptr))
+ return (ParticleID_from_Cpp_ParticleID(address(pid_particle_pair.first)),
+ Particle_from_Cpp_Particle(address(pid_particle_pair.second)))
+
+ def get_voxel(self, ParticleID pid):
+ """get_voxel(pid) -> (ParticleID, Voxel)
+
+ Return the voxel having a particle associated with a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ An id of the particle in the voxel you want
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Voxel
+
+ """
+ cdef pair[Cpp_ParticleID, Cpp_Voxel] pid_voxel_pair
+ pid_voxel_pair = self.thisptr.get().get_voxel(deref(pid.thisptr))
+ return (ParticleID_from_Cpp_ParticleID(address(pid_voxel_pair.first)),
+ Voxel_from_Cpp_Voxel(address(pid_voxel_pair.second)))
+
+ def get_voxel_at(self, Integer coord):
+ """get_voxel_at(coord) -> (ParticleID, Voxel)
+
+ Return the voxel at a given coordinate.
+
+ Parameters
+ ----------
+ coord: Integer
+ A coordinate of the voxel you want
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Voxel
+
+ """
+ cdef pair[Cpp_ParticleID, Cpp_Voxel] pid_voxel_pair
+ pid_voxel_pair = self.thisptr.get().get_voxel_at(coord)
+ return (ParticleID_from_Cpp_ParticleID(address(pid_voxel_pair.first)),
+ Voxel_from_Cpp_Voxel(address(pid_voxel_pair.second)))
+
+ def on_structure(self, Voxel v):
+ """Check if the given voxel would be on the proper structure at the coordinate
+ Args:
+ v (Voxel): a voxel scheduled to be placed
+ Returns:
+ bool: if it is on the proper structure, or not
+ """
+ return self.thisptr.get().on_structure(deref((<Voxel>v).thisptr))
+
+ # def on_structure(self, Species sp, Integer coord):
+ # """on_structure(sp, coord) -> bool
+
+ # Check if the given species would be on the proper structure at the coordinate.
+
+ # Parameters
+ # ----------
+ # sp : Species
+ # A species scheduled to be placed
+ # coord : Integer
+ # A coordinate to be occupied
+
+ # Returns
+ # -------
+ # bool:
+ # if it is on the proper structure, or not
+
+ # """
+ # return self.thisptr.get().on_structure(deref(sp.thisptr), coord)
+
+ def remove_particle(self, ParticleID pid):
+ """remove_particle(pid)
+
+ Remove the particle associated with a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A id of particle to remove
+
+ """
+ self.thisptr.get().remove_particle(deref(pid.thisptr))
+
+ def remove_voxel(self, ParticleID pid):
+ """remove_voxel(pid)
+
+ Remove the particle associated with a given ParticleID.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A id of particle to remove
+
+ """
+ self.thisptr.get().remove_voxel(deref(pid.thisptr))
+
+ def edge_lengths(self):
+ """edge_lengths() -> Real3
+
+ Return the edge lengths of the world.
+
+ """
+ cdef Cpp_Real3 lengths = self.thisptr.get().edge_lengths()
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ def set_value(self, Species sp, Real value):
+ """set_value(sp, value)
+
+ Set the value of the given species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you set
+ value : Real
+ a value set
+
+ """
+ self.thisptr.get().set_value(deref(sp.thisptr), value)
+
+ def get_value(self, Species sp):
+ """get_value(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value(deref(sp.thisptr))
+
+ def get_value_exact(self, Species sp):
+ """get_value_exact(sp) -> Real
+
+ Return the value (number) corresponding the given Species.
+
+ Parameters
+ ----------
+ sp : Species
+ a species whose value you require
+
+ Returns
+ -------
+ Real:
+ the value
+
+ """
+ return self.thisptr.get().get_value_exact(deref(sp.thisptr))
+
+ def list_species(self):
+ """list_species() -> [Species]
+
+ Return the list of species.
+
+ Returns
+ -------
+ list:
+ The list of species
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def list_structure_species(self):
+ """list_structure_species() -> [Species]
+
+ Return the list of structure species.
+
+ Returns
+ -------
+ list:
+ The list of species constructing structure
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_structure_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def list_non_structure_species(self):
+ """list_non_structure_species() -> [Species]
+
+ Return the list of non-structure species.
+
+ Returns
+ -------
+ list:
+ The list of species not constructing structure
+ """
+ cdef vector[Cpp_Species] species = self.thisptr.get().list_non_structure_species()
+ retval = []
+ cdef vector[Cpp_Species].iterator it = species.begin()
+ while it != species.end():
+ retval.append(
+ Species_from_Cpp_Species(
+ <Cpp_Species*>(address(deref(it)))))
+ inc(it)
+ return retval
+
+ def num_particles(self, Species sp = None):
+ """num_particles(sp=None) -> Integer
+
+ Return the number of particles.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to count
+ If no species is given, return the total number of particles.
+
+ Returns
+ -------
+ Integer:
+ The number of particles (of the given species)
+
+ """
+ if sp is None:
+ return self.thisptr.get().num_particles()
+ else:
+ return self.thisptr.get().num_particles(deref(sp.thisptr))
+
+ def num_particles_exact(self, Species sp):
+ """num_particles_exact(sp) -> Integer
+
+ Return the number of particles of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to count
+
+ Returns
+ -------
+ Integer:
+ The number of particles of a given species
+
+ """
+ return self.thisptr.get().num_particles_exact(deref(sp.thisptr))
+
+ def num_voxels(self, Species sp = None):
+ """num_voxels(sp=None) -> Integer
+
+ Return the number of voxels.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to count
+
+ Returns
+ -------
+ Integer:
+ The number of voxels (of the given species)
+
+ """
+ if sp is None:
+ return self.thisptr.get().num_voxels()
+ else:
+ return self.thisptr.get().num_voxels(deref(sp.thisptr))
+
+ def num_voxels_exact(self, Species sp):
+ """num_voxels_exact(sp) -> Integer
+
+ Return the number of voxels of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to count
+
+ Returns
+ -------
+ Integer:
+ The number of voxels of a given species
+
+ """
+ return self.thisptr.get().num_voxels_exact(deref(sp.thisptr))
+
+ def list_particles(self, Species sp = None):
+ """list_particles(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ The species of particles to list up
+ If no species is given, return the whole list of particles.
+
+ Returns
+ -------
+ list:
+ The list of particles (of the given species)
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ if sp is None:
+ particles = self.thisptr.get().list_particles()
+ else:
+ particles = self.thisptr.get().list_particles(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_particles_exact(self, Species sp):
+ """list_particles_exact(sp) -> [(ParticleID, Particle)]
+
+ Return the list of particles of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ The species of particles to list up
+
+ Returns
+ -------
+ list:
+ The list of particles of a given species
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.get().list_particles_exact(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_structure_particles(self):
+ """list_strucutre_particles() -> [(ParticleID, Particle)]
+
+ Return the list of structure particles
+
+ Returns
+ -------
+ list:
+ The list of particles constructing a structure
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.get().list_structure_particles()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_non_structure_particles(self):
+ """list_strucutre_particles() -> [(ParticleID, Particle)]
+
+ Return the list of non-structure particles
+
+ Returns
+ -------
+ list:
+ The list of particles not constructing a structure
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]] particles
+ particles = self.thisptr.get().list_non_structure_particles()
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Particle]].iterator \
+ it = particles.begin()
+ while it != particles.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Particle_from_Cpp_Particle(
+ <Cpp_Particle*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def get_neighbor(self, coord, nrand):
+ """get_neighbor(coord, nrand) -> Integer
+
+ Return the neighbor coordinate of a given coordinate.
+
+ Parameters
+ ----------
+ coord : Integer
+ A coordinate of a voxel
+ nrand : Integer
+ A key in the range from 0 to 11 to assign a neighbor voxel
+
+ Returns
+ -------
+ Integer:
+ The coordinate of the neighbor voxel
+
+ """
+ return self.thisptr.get().get_neighbor(coord, nrand)
+
+ def has_particle(self, ParticleID pid):
+ """has_particle(pid) -> bool
+
+ Check if a particle associated with a given particle id exists.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id to check
+
+ Returns
+ -------
+ bool:
+ if a particle exists, this is true. Otherwise false
+
+ """
+ return self.thisptr.get().has_particle(deref(pid.thisptr))
+
+ def update_particle(self, ParticleID pid, Particle p):
+ """update_particle(pid, p)
+
+ Update a particle.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id of the particle to update
+ p : Particle
+ The information to update a particle
+
+ Returns
+ -------
+ bool:
+ True if a new particle was created.
+
+ """
+ return self.thisptr.get().update_particle(deref(pid.thisptr), deref(p.thisptr))
+
+ def num_molecules(self, Species sp):
+ """num_molecules(sp) -> Integer
+
+ Return the number of molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ A species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ The number of molecules (of a given species)
+
+ """
+ # if sp is None:
+ # return self.thisptr.get().num_molecules()
+ # else:
+ # return self.thisptr.get().num_molecules(deref(sp.thisptr))
+ return self.thisptr.get().num_molecules(deref(sp.thisptr))
+
+ def num_molecules_exact(self, Species sp):
+ """num_molecules_exact(sp) -> Integer
+
+ Return the number of molecules of a given species.
+
+ Parameters
+ ----------
+ sp : Species
+ A species whose molecules you count
+
+ Returns
+ -------
+ Integer:
+ The number of molecules of a given species
+
+ """
+ return self.thisptr.get().num_molecules_exact(deref(sp.thisptr))
+
+ def add_molecules(self, Species sp, Integer num, shape=None):
+ """add_molecules(sp, num, shape=None)
+
+ Add some molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ A species of molecules to add
+ num : Integer
+ The number of molecules to add
+ shape : Shape, optional
+ A shape to add molecules on
+
+ """
+ if shape is None:
+ self.thisptr.get().add_molecules(deref(sp.thisptr), num)
+ else:
+ self.thisptr.get().add_molecules(
+ deref(sp.thisptr), num, deref((<Shape>(shape.as_base())).thisptr))
+
+ def remove_molecules(self, Species sp, Integer num):
+ """remove_molecules(sp, num)
+
+ Remove the molecules.
+
+ Parameters
+ ----------
+ sp : Species
+ A species whose molecules to remove
+ num : Integer
+ A number of molecules to be removed
+
+ """
+ self.thisptr.get().remove_molecules(deref(sp.thisptr), num)
+
+ def save(self, filename):
+ """save(filename)
+
+ Save the world to a file.
+
+ Parameters
+ ----------
+ filename : str
+ A filename to save to
+
+ """
+ self.thisptr.get().save(tostring(filename))
+
+ def load(self, filename):
+ """load(filename)
+
+ Load the world from a file.
+
+ Parameters
+ ----------
+ filename : str
+ A filename to load from
+
+ """
+ self.thisptr.get().load(tostring(filename))
+
+ def new_voxel(self, arg1, arg2=None):
+ """new_voxel(arg1, arg2) -> (ParticleID, Voxel)
+
+ Create a particle.
+
+ Parameters
+ ----------
+ arg1 : Voxel
+ The information to create
+
+ or
+
+ arg1 : Species
+ The Species of particles to create
+ arg2 : Integer
+ The number of particles(voxels)
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Voxel
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Voxel], bool] retval
+
+ if arg2 is None:
+ retval = self.thisptr.get().new_voxel(deref((<Voxel> arg1).thisptr))
+ else:
+ retval = self.thisptr.get().new_voxel(deref((<Species> arg1).thisptr), <Integer> arg2)
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Voxel_from_Cpp_Voxel(address(retval.first.second))), retval.second)
+
+ def new_voxel_structure(self, arg1, arg2):
+ """new_voxel_structure(arg1, arg2) -> (ParticleID, Voxel)
+
+ Create a particle.
+
+ Parameters
+ ----------
+ arg1 : Species
+ The Species of particles to create
+ arg2 : Integer
+ A coordinate to place the structure
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Voxel
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Voxel], bool] retval
+
+ retval = self.thisptr.get().new_voxel_structure(deref((<Species> arg1).thisptr), <Integer> arg2)
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Voxel_from_Cpp_Voxel(address(retval.first.second))), retval.second)
+
+ def update_voxel(self, ParticleID pid, Voxel v):
+ """update_voxel(pid, v) -> bool
+
+ Update a particle.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id of the particle to update
+ v : Voxel
+ The information to update
+
+ Returns
+ -------
+ bool:
+ whether to succeed to update the particle
+
+ """
+ return self.thisptr.get().update_voxel(deref(pid.thisptr), deref(v.thisptr))
+
+ def list_voxels(self, Species sp = None):
+ """list_voxels(sp=None) -> [ParitcleID, Voxel]
+
+ Returns the list of voxels.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ A species of particles to list up.
+ If no species is given, return a list of all voxels.
+
+ Returns
+ -------
+ list:
+ The list of the pair of ParticleID and Voxel
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]] voxels
+ if sp is None:
+ voxels = self.thisptr.get().list_voxels()
+ else:
+ voxels = self.thisptr.get().list_voxels(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]].iterator \
+ it = voxels.begin()
+ while it != voxels.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Voxel_from_Cpp_Voxel(
+ <Cpp_Voxel*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def list_voxels_exact(self, Species sp):
+ """list_voxels_exact(sp) -> [ParitcleID, Voxel]
+
+ Returns the list of voxels.
+
+ Parameters
+ ----------
+ sp : Species, optional
+ A species of particles to list up.
+ If no species is given, return a list of all voxels.
+
+ Returns
+ -------
+ list:
+ The list of the pair of ParticleID and Voxel
+
+ """
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]] voxels
+ voxels = self.thisptr.get().list_voxels_exact(deref(sp.thisptr))
+
+ retval = []
+ cdef vector[pair[Cpp_ParticleID, Cpp_Voxel]].iterator \
+ it = voxels.begin()
+ while it != voxels.end():
+ retval.append(
+ (ParticleID_from_Cpp_ParticleID(
+ <Cpp_ParticleID*>(address(deref(it).first))),
+ Voxel_from_Cpp_Voxel(
+ <Cpp_Voxel*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ def has_voxel(self, ParticleID pid):
+ """has_voxel(pid) -> bool
+
+ Check if a particle exists.
+
+ Parameters
+ ----------
+ pid : ParticleID
+ A particle id of the particle to check
+
+ Returns
+ -------
+ bool:
+ whether a particle associated with a given particle id exists
+
+ """
+ return self.thisptr.get().has_voxel(deref(pid.thisptr))
+
+ def voxel_radius(self):
+ """Return the voxel radius."""
+ return self.thisptr.get().voxel_radius()
+
+ def size(self):
+ """Return the size of voxels."""
+ return self.thisptr.get().size()
+
+ def shape(self):
+ """shape() -> Integer3
+
+ Return the triplet of sizes of column, row and layer.
+
+ """
+ cdef Cpp_Integer3 sizes = self.thisptr.get().shape()
+ return Integer3_from_Cpp_Integer3(address(sizes))
+
+ # def inner_size(self):
+ # """Return the size of inner voxels."""
+ # return self.thisptr.get().inner_size()
+
+ # def inner_shape(self):
+ # """inner_shape() -> Integer3
+ #
+ # Return the triplet of inner sizes of column, row and layer.
+ #
+ # """
+ # cdef Cpp_Integer3 sizes = self.thisptr.get().inner_shape()
+ # return Integer3_from_Cpp_Integer3(address(sizes))
+
+ def bind_to(self, m):
+ """bind_to(m)
+
+ Bind a model to the world
+
+ Parameters
+ ----------
+ m : Model
+ A model to bind
+
+ """
+ self.thisptr.get().bind_to(Cpp_Model_from_Model(m))
+
+ def coordinate2position(self, Integer coord):
+ """coordinate2position(coord) -> Real3
+
+ Transform a coordinate to a position.
+
+ """
+ cdef Cpp_Real3 pos = self.thisptr.get().coordinate2position(coord)
+ return Real3_from_Cpp_Real3(address(pos))
+
+ # def coordinate2global(self, Integer coord):
+ # """coordinate2global(coord) -> Integer3
+ #
+ # Transform a coordinate to a global coordinate.
+ #
+ # """
+ # cdef Cpp_Integer3 g = self.thisptr.get().coordinate2global(coord)
+ # return Integer3_from_Cpp_Integer3(address(g))
+
+ # def global2coordinate(self, Integer3 coord):
+ # """global2coordinate(g) -> Integer
+ #
+ # Transform a global coordinate to a coordinate.
+ #
+ # Parameters
+ # ----------
+ # g : Integer3
+ # A global coordinate
+ #
+ # Returns
+ # -------
+ # Integer:
+ # A coordinate
+ #
+ # """
+ # return self.thisptr.get().global2coordinate(deref(coord.thisptr))
+
+ # def global2position(self, Integer3 g):
+ # """global2position(g) -> Real3
+ #
+ # Transform a global coordinate to a position.
+ #
+ # Parameters
+ # ----------
+ # g : Integer3
+ # A global coordinate
+ #
+ # Returns
+ # -------
+ # Real3:
+ # A position
+ #
+ # """
+ # cdef Cpp_Real3 pos = self.thisptr.get().global2position(deref(g.thisptr))
+ # return Real3_from_Cpp_Real3(address(pos))
+
+ # def position2global(self, Real3 pos):
+ # """position2global(pos) -> Integer3
+ #
+ # Transform a position to a global coordinate.
+ #
+ # Parameters
+ # ----------
+ # pos : Real3
+ # A position
+ #
+ # Returns
+ # -------
+ # Integer3:
+ # A global coordinate
+ #
+ # """
+ # cdef Cpp_Integer3 g = self.thisptr.get().position2global(deref(pos.thisptr))
+ # return Integer3_from_Cpp_Integer3(address(g))
+
+ def position2coordinate(self, Real3 pos):
+ """position2coordinate(pos) -> Integer
+
+ Transform a position to a coordinate.
+
+ Parameters
+ ----------
+ pos : Real3
+ A position
+
+ Returns
+ -------
+ Integer:
+ A coordinate
+
+ """
+ return self.thisptr.get().position2coordinate(deref(pos.thisptr))
+
+ def add_structure(self, Species sp, shape):
+ """add_structure(sp, shape)
+
+ Add a structure.
+
+ Parameters
+ ----------
+ sp : Species
+ A species suggesting the shape.
+ shape : Shape
+ A shape of the structure.
+
+ """
+ return self.thisptr.get().add_structure(
+ deref(sp.thisptr), deref((<Shape>(shape.as_base())).thisptr))
+
+ def add_interface(self, Species sp):
+ """add_interface(sp, shape)
+
+ Add a interface.
+
+ Parameters
+ ----------
+ sp : Species
+ A species suggesting the interface.
+
+ """
+ return self.thisptr.get().add_interface(deref(sp.thisptr))
+
+ def new_voxel_interface(self, arg1, arg2):
+ """new_voxel_interface(arg1, arg2) -> (ParticleID, Voxel)
+
+ Create a particle.
+
+ Parameters
+ ----------
+ arg1 : Species
+ The Species of particles to create
+ arg2 : Integer
+ A coordinate to place the structure
+
+ Returns
+ -------
+ tuple:
+ A pair of ParticleID and Voxel
+
+ """
+ cdef pair[pair[Cpp_ParticleID, Cpp_Voxel], bool] retval
+
+ retval = self.thisptr.get().new_voxel_interface(deref((<Species> arg1).thisptr), <Integer> arg2)
+ return ((ParticleID_from_Cpp_ParticleID(address(retval.first.first)), Voxel_from_Cpp_Voxel(address(retval.first.second))), retval.second)
+
+ def rng(self):
+ """Return a random number generator object."""
+ return GSLRandomNumberGenerator_from_Cpp_RandomNumberGenerator(
+ self.thisptr.get().rng())
+
+ @staticmethod
+ def calculate_voxel_volume(voxel_radius):
+ """Calculate a voxel volume from a voxel radius."""
+ return Cpp_SpatiocyteWorld.calculate_voxel_volume(voxel_radius)
+
+ @staticmethod
+ def calculate_hcp_lengths(voxel_radius):
+ """calculate_hcp_lengths(Real voxel_radius) -> Real3
+
+ Calculate HCP lengths (HCP_L, HCP_X, HCP_Y) from a voxel radius.
+
+ """
+ cdef Cpp_Real3 lengths = Cpp_SpatiocyteWorld.calculate_hcp_lengths(voxel_radius)
+ return Real3_from_Cpp_Real3(address(lengths))
+
+ @staticmethod
+ def calculate_shape(Real3 edge_lengths, voxel_radius):
+ """calculate_shape(Real3 edge_lengths, Real voxel_radius) -> Integer3
+
+ Calculate World shape.
+
+ """
+ cdef Cpp_Integer3 shape = Cpp_SpatiocyteWorld.calculate_shape(
+ deref(edge_lengths.thisptr), voxel_radius)
+ return Integer3_from_Cpp_Integer3(address(shape))
+
+ @staticmethod
+ def calculate_volume(Real3 edge_lengths, voxel_radius):
+ """calculate_volume(Real3 edge_lengths, Real voxel_radius) -> Real
+
+ Calculate World volume.
+
+ """
+ return Cpp_SpatiocyteWorld.calculate_volume(
+ deref(edge_lengths.thisptr), voxel_radius)
+
+ def as_base(self):
+ """Return self as a base class. Only for developmental use."""
+ retval = Space()
+ del retval.thisptr
+ retval.thisptr = new shared_ptr[Cpp_Space](
+ <shared_ptr[Cpp_Space]>deref(self.thisptr))
+ return retval
+
+cdef SpatiocyteWorld SpatiocyteWorld_from_Cpp_SpatiocyteWorld(
+ shared_ptr[Cpp_SpatiocyteWorld] w):
+ r = SpatiocyteWorld(Real3(1, 1, 1))
+ r.thisptr.swap(w)
+ return r
+
+def create_spatiocyte_world_cell_list_impl(
+ edge_lengths, voxel_radius, matrix_sizes, rng):
+ cdef shared_ptr[Cpp_SpatiocyteWorld]* w = new shared_ptr[Cpp_SpatiocyteWorld](
+ create_spatiocyte_world_cell_list_impl_alias(
+ deref((<Real3>edge_lengths).thisptr), <Real>voxel_radius,
+ deref((<Integer3>matrix_sizes).thisptr),
+ deref((<GSLRandomNumberGenerator>rng).thisptr)))
+ return SpatiocyteWorld_from_Cpp_SpatiocyteWorld(deref(w))
+
+def create_spatiocyte_world_vector_impl(edge_lengths, voxel_radius, rng):
+ cdef shared_ptr[Cpp_SpatiocyteWorld]* w = new shared_ptr[Cpp_SpatiocyteWorld](
+ create_spatiocyte_world_vector_impl_alias(
+ deref((<Real3>edge_lengths).thisptr), <Real>voxel_radius,
+ deref((<GSLRandomNumberGenerator>rng).thisptr)))
+ return SpatiocyteWorld_from_Cpp_SpatiocyteWorld(deref(w))
+
+## SpatiocyteSimulator
+# a python wrapper for Cpp_SpatiocyteSimulator
+cdef class SpatiocyteSimulator:
+ """ A class running the simulation with the spatiocyte algorithm.
+
+ SpatiocyteSimulator(m, w)
+
+ """
+
+ def __init__(self, m, w=None):
+ """SpatiocyteSimulator(m, w)
+ SpatiocyteSimulator(w)
+
+ Constructor.
+
+ Parameters
+ ----------
+ m : Model
+ A model
+ w : SpatiocyteWorld
+ A world
+
+ """
+ pass
+
+ def __cinit__(self, m, w=None):
+ if w is None:
+ # Cpp_SpatiocyteSimulator(shared_ptr[Cpp_SpatiocyteWorld])
+ self.thisptr = new Cpp_SpatiocyteSimulator(
+ deref((<SpatiocyteWorld>m).thisptr))
+ else:
+ self.thisptr = new Cpp_SpatiocyteSimulator(
+ Cpp_Model_from_Model(m), deref((<SpatiocyteWorld>w).thisptr))
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def num_steps(self):
+ """Return the number of steps."""
+ return self.thisptr.num_steps()
+
+ def step(self, upto = None):
+ """step(upto=None) -> bool
+
+ Step the simulation.
+
+ Parameters
+ ----------
+ upto : Real, optional
+ The time which to step the simulation up to
+
+ Returns
+ -------
+ bool:
+ True if the simulation did not reach the given time.
+ When upto is not given, nothing will be returned.
+
+ """
+ if upto is None:
+ self.thisptr.step()
+ else:
+ return self.thisptr.step(upto)
+
+ def t(self):
+ """Return the time."""
+ return self.thisptr.t()
+
+ def set_t(self, Real t_new):
+ """set_t(t)
+
+ Set the current time.
+
+ Parameters
+ ----------
+ t : Real
+ A current time.
+
+ """
+ self.thisptr.set_t(t_new)
+
+ def dt(self):
+ """Return the step interval."""
+ return self.thisptr.dt()
+
+ def next_time(self):
+ """Return the scheduled time for the next step."""
+ return self.thisptr.next_time()
+
+ def set_dt(self, Real dt):
+ """set_dt(dt)
+
+ Set a step interval.
+
+ Parameters
+ ----------
+ dt : Real
+ A step interval
+
+ """
+ self.thisptr.set_dt(dt)
+
+ def initialize(self):
+ """Initialize the simulator."""
+ self.thisptr.initialize()
+
+ def check_reaction(self):
+ """Return if any reaction occurred at the last step, or not."""
+ return self.thisptr.check_reaction()
+
+ def last_reactions(self):
+ """last_reactions() -> [(ReactionRule, ReactionInfo)]
+
+ Return reactions occuring at the last step.
+
+ Returns
+ -------
+ list:
+ The list of reaction rules and infos.
+
+ """
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]] reactions = self.thisptr.last_reactions()
+ cdef vector[pair[Cpp_ReactionRule, Cpp_ReactionInfo]].iterator it = reactions.begin()
+ retval = []
+ while it != reactions.end():
+ retval.append((
+ ReactionRule_from_Cpp_ReactionRule(
+ <Cpp_ReactionRule*>(address(deref(it).first))),
+ ReactionInfo_from_Cpp_ReactionInfo(
+ <Cpp_ReactionInfo*>(address(deref(it).second)))))
+ inc(it)
+ return retval
+
+ # def set_alpha(self, Real alpha):
+ # """set_alpha(alpha)
+
+ # Set the value of alpha.
+
+ # Parameters
+ # ----------
+ # alpha : Real
+ # The value of alpha
+
+ # """
+ # self.thisptr.set_alpha(alpha)
+
+ # def get_alpha(self):
+ # """Return the value of alpha."""
+ # return self.thisptr.get_alpha()
+
+ # def calculate_alpha(self, ReactionRule rule):
+ # """calculate_alpha(rule) -> Real
+
+ # Return the recommended value of alpha
+
+ # Parameters
+ # ----------
+ # rule : ReactionRule
+ # A reaction rule.
+
+ # Returns
+ # -------
+ # Real:
+ # The recommneded value of alpha
+
+ # """
+ # return self.thisptr.calculate_alpha(deref(rule.thisptr))
+
+ def model(self):
+ """Return the model bound."""
+ return Model_from_Cpp_Model(self.thisptr.model())
+
+ def world(self):
+ """Return the world bound."""
+ return SpatiocyteWorld_from_Cpp_SpatiocyteWorld(self.thisptr.world())
+
+ def run(self, Real duration, observers=None):
+ """run(duration, observers)
+
+ Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ A duration for running a simulation.
+ A simulation is expected to be stopped at t() + duration.
+ observers : list of Obeservers, optional
+ observers
+
+ """
+ cdef vector[shared_ptr[Cpp_Observer]] tmp
+
+ if observers is None:
+ self.thisptr.run(duration)
+ elif isinstance(observers, collections.Iterable):
+ for obs in observers:
+ tmp.push_back(deref((<Observer>(obs.as_base())).thisptr))
+ self.thisptr.run(duration, tmp)
+ else:
+ self.thisptr.run(duration,
+ deref((<Observer>(observers.as_base())).thisptr))
+
+cdef SpatiocyteSimulator SpatiocyteSimulator_from_Cpp_SpatiocyteSimulator(Cpp_SpatiocyteSimulator* s):
+ r = SpatiocyteSimulator(
+ Model_from_Cpp_Model(s.model()), SpatiocyteWorld_from_Cpp_SpatiocyteWorld(s.world()))
+ del r.thisptr
+ r.thisptr = s
+ return r
+
+## SpatiocyteFactory
+# a python wrapper for Cpp_SpatiocyteFactory
+cdef class SpatiocyteFactory:
+ """ A factory class creating a SpatiocyteWorld instance and a SpatiocyteSimulator instance.
+
+ SpatiocyteFactory(Real voxel_radius)
+
+ """
+
+ def __init__(self, voxel_radius=None):
+ """SpatiocyteFactory(Real voxel_radius=None)
+
+ Constructor.
+
+ Parameters
+ ----------
+ voxel_radius : Real, optional
+ A radius of a voxel.
+
+ """
+ pass
+
+ def __cinit__(self, voxel_radius=None):
+ self.thisptr = new Cpp_SpatiocyteFactory(
+ Cpp_SpatiocyteFactory.default_voxel_radius() if voxel_radius is None else <Real>voxel_radius)
+
+ def __dealloc__(self):
+ del self.thisptr
+
+ def rng(self, GSLRandomNumberGenerator rng):
+ """rng(GSLRandomNumberGenerator) -> SpatiocyteFactory
+
+ Set a random number generator, and return self.
+
+ """
+ cdef Cpp_SpatiocyteFactory *ptr = self.thisptr.rng_ptr(deref(rng.thisptr))
+ assert ptr == self.thisptr
+ return self
+
+ def create_world(self, arg1=None):
+ """create_world(arg1=None) -> SpatiocyteWorld
+
+ Return a SpatiocyteWorld instance.
+
+ Parameters
+ ----------
+ arg1 : Real3
+ The lengths of edges of a SpatiocyteWorld created
+
+ or
+
+ arg1 : str
+ The path of a HDF5 file for SpatiocyteWorld
+
+ Returns
+ -------
+ SpatiocyteWorld:
+ The created world
+
+ """
+ if arg1 is None:
+ return SpatiocyteWorld_from_Cpp_SpatiocyteWorld(
+ shared_ptr[Cpp_SpatiocyteWorld](self.thisptr.create_world()))
+ elif isinstance(arg1, Real3):
+ return SpatiocyteWorld_from_Cpp_SpatiocyteWorld(
+ shared_ptr[Cpp_SpatiocyteWorld](
+ self.thisptr.create_world(deref((<Real3>arg1).thisptr))))
+ elif isinstance(arg1, str):
+ return SpatiocyteWorld_from_Cpp_SpatiocyteWorld(
+ shared_ptr[Cpp_SpatiocyteWorld](self.thisptr.create_world(<string>(arg1))))
+ else:
+ return SpatiocyteWorld_from_Cpp_SpatiocyteWorld(
+ shared_ptr[Cpp_SpatiocyteWorld](self.thisptr.create_world(
+ Cpp_Model_from_Model(arg1))))
+
+ def create_simulator(self, arg1, SpatiocyteWorld arg2=None):
+ """create_simulator(arg1, arg2) -> SpatiocyteSimulator
+
+ Return a SpatiocyteSimulator instance.
+
+ Parameters
+ ----------
+ arg1 : SpatiocyteWorld
+ A world
+
+ or
+
+ arg1 : Model
+ A simulation model
+ arg2 : SpatiocyteWorld
+ A world
+
+ Returns
+ -------
+ SpatiocyteSimulator:
+ The created simulator
+
+ """
+ if arg2 is None:
+ return SpatiocyteSimulator_from_Cpp_SpatiocyteSimulator(
+ self.thisptr.create_simulator(deref((<SpatiocyteWorld>arg1).thisptr)))
+ else:
+ return SpatiocyteSimulator_from_Cpp_SpatiocyteSimulator(
+ self.thisptr.create_simulator(
+ Cpp_Model_from_Model(arg1), deref(arg2.thisptr)))
diff --git a/python/lib/ecell4/types.pxd b/python/lib/ecell4/types.pxd
new file mode 100644
index 0000000..73527b9
--- /dev/null
+++ b/python/lib/ecell4/types.pxd
@@ -0,0 +1,9 @@
+from libc.stdint cimport int64_t
+
+ctypedef int64_t Integer
+ctypedef double Real
+
+cdef extern from "ecell4/core/types.hpp" namespace "ecell4":
+ # cdef Real inf
+ cdef Real epsilon
+ cdef Real N_A
diff --git a/python/lib/ecell4/util.pxd b/python/lib/ecell4/util.pxd
new file mode 100644
index 0000000..c977dbd
--- /dev/null
+++ b/python/lib/ecell4/util.pxd
@@ -0,0 +1,13 @@
+cdef inline bint richcmp_helper(int compare, int op):
+ if op == 2: # ==
+ return compare == 0
+ elif op == 3: # !=
+ return compare != 0
+ elif op == 0: # <
+ return compare < 0
+ elif op == 1: # <=
+ return compare <= 0
+ elif op == 4: # >
+ return compare > 0
+ elif op == 5: # >=
+ return compare >= 0
diff --git a/python/lib/ecell4/util/__init__.py b/python/lib/ecell4/util/__init__.py
new file mode 100644
index 0000000..59218d7
--- /dev/null
+++ b/python/lib/ecell4/util/__init__.py
@@ -0,0 +1,12 @@
+import collections
+
+from .decorator import reaction_rules, species_attributes, get_model, reset_model
+from . import viz
+from .simulation import run_simulation, ensemble_simulations, load_world
+from . import ports
+from .show import show
+
+__all__ = [
+ 'run_simulation', 'ensemble_simulations', 'load_world',
+ 'reaction_rules', 'species_attributes', 'get_model', 'show',
+ 'viz', 'ports']
diff --git a/python/lib/ecell4/util/cyjs.py b/python/lib/ecell4/util/cyjs.py
new file mode 100644
index 0000000..a3a1a4f
--- /dev/null
+++ b/python/lib/ecell4/util/cyjs.py
@@ -0,0 +1,71 @@
+import uuid
+import json
+import os
+import re
+from collections import defaultdict
+from jinja2 import Template
+from IPython.core.display import display, HTML
+
+def init_cyjs():
+ from IPython.core.display import display, HTML
+ path = os.path.abspath(os.path.dirname(__file__)) + '/templates/init_cyjs.js'
+ # print path
+ html = open(path).read()
+ return display(HTML(html))
+
+def plot_species(species):
+ nodes = []
+ edges = []
+ binds = defaultdict(list)
+
+ usps = species.units()
+ for usp in usps:
+ nodes.append({ 'data': { 'id': usp.name(), 'name': usp.name() } })
+ components = usp.serial()[len(usp.name())+1:-1]
+ # print components
+ for component in components.split(","):
+ nodes.append({ 'data': { 'id': component+"_"+usp.name(), 'parent': usp.name(), 'name': component } })
+
+ if re.search('\^[0-9]+', component) != None:
+ bsmatch = re.search('\^[0-9]+', component)
+ binds[bsmatch.group()].append(component+"_"+usp.name())
+ nodes.pop()
+ nodes.append({ 'data': { 'id': component+"_"+usp.name(), 'parent': usp.name(), 'name': component[:-2] } })
+
+ if re.search('\=[a-zA-Z0-9]+', component) != None:
+ nodes.pop()
+ # print re.search('\=[a-zA-Z0-9]+', component).group()
+ if re.search('\=[a-zA-Z0-9]+', component).group() == "=U":
+ nodes.append({ 'data': { 'id': component+"_"+usp.name(), 'parent': usp.name(), 'faveColor': '#FFFFFF', 'faveShape': 'rectangle', 'name': component[:-2] } })
+ elif re.search('\=[a-zA-Z0-9]+', component).group() == "=P":
+ nodes.append({ 'data': { 'id': component+"_"+usp.name(), 'parent': usp.name(), 'faveColor': '#FF0000', 'faveShape': 'rectangle', 'name': component[:-2] } })
+ else:
+ nodes.append({ 'data': { 'id': component+"_"+usp.name(), 'parent': usp.name(), 'name': component } })
+
+ if re.search('\^[0-9]+', component) != None and re.search('\=[a-zA-Z0-9]+', component) != None:
+ bsmatch = re.search('\^[0-9]+', component)
+ binds[bsmatch.group()].pop()
+ binds[bsmatch.group()].append(component+"_"+usp.name())
+ nodes.pop()
+ if re.search('\=[a-zA-Z0-9]+', component).group() == "=U":
+ nodes.append({ 'data': { 'id': component+"_"+usp.name(), 'parent': usp.name(), 'faveColor': '#FFFFFF', 'faveShape': 'rectangle', 'name': component[:-4] } })
+ elif re.search('\=[a-zA-Z0-9]+', component).group() == "=P":
+ nodes.append({ 'data': { 'id': component+"_"+usp.name(), 'parent': usp.name(), 'faveColor': '#FF0000', 'faveShape': 'rectangle', 'name': component[:-4] } })
+ # bsindices = re.findall('\^[0-9]+', component)
+ # bsnames = re.findall('[a-zA-Z0-9]+\^', component)
+ # if len(bsindices) != len(bsnames):
+ # print "warning!!!"
+ # for i, bsindex in enumerate(bsindices):
+ # nodes.append({ 'data': { 'id': bsnames[i]+'_'+usp.name(), 'parent': usp.name() } })
+ # binds[bsindex].append(bsnames[i]+'_'+usp.name())
+
+ # print json.dumps(nodes)
+ for i in binds.items():
+ edges.append({ 'data': { 'id': i[0], 'source': i[1][0], 'target': i[1][1] } })
+ # print json.dumps(edges)
+
+ path = os.path.abspath(os.path.dirname(__file__)) + '/templates/template.html'
+ # print path
+ template = Template(open(path).read())
+ html = template.render(nodes=json.dumps(nodes), edges = json.dumps(edges), uuid="cy" + str(uuid.uuid4()))
+ return display(HTML(html))
diff --git a/python/lib/ecell4/util/decorator.py b/python/lib/ecell4/util/decorator.py
new file mode 100644
index 0000000..788b397
--- /dev/null
+++ b/python/lib/ecell4/util/decorator.py
@@ -0,0 +1,426 @@
+import copy
+import types
+import numbers
+import warnings
+import functools
+import itertools
+
+from . import parseobj
+from .decorator_base import Callback, JustParseCallback, ParseDecorator
+
+import ecell4.core
+
+ENABLE_RATELAW = True
+ENABLE_IMPLICIT_DECLARATION = True
+
+SPECIES_ATTRIBUTES = []
+REACTION_RULES = []
+
+def generate_Species(obj):
+ if isinstance(obj, parseobj.AnyCallable):
+ obj = obj._as_ParseObj()
+
+ if isinstance(obj, parseobj.ParseObj):
+ return ((ecell4.core.Species(str(obj)), None), )
+ elif isinstance(obj, parseobj.InvExp):
+ return (None, )
+ elif isinstance(obj, parseobj.MulExp):
+ subobjs = obj._elements()
+
+ retval, coef = None, 1
+ for subobj in subobjs:
+ if isinstance(subobj, numbers.Number):
+ coef *= subobj
+ elif retval is not None:
+ raise RuntimeError(
+ 'only a single species must be given; %s given'
+ % (repr(obj)))
+ else:
+ retval = generate_Species(subobj)
+
+ return [(sp[0], coef if sp[1] is None else sp[1] * coef)
+ if sp is not None else None
+ for sp in retval]
+
+ elif isinstance(obj, parseobj.AddExp):
+ subobjs = obj._elements()
+ return tuple(itertools.chain(*[
+ generate_Species(subobj) for subobj in subobjs]))
+ else:
+ raise RuntimeError('invalid expression; "%s" given' % str(obj))
+
+def generate_ReactionRule(lhs, rhs, k=None):
+ if k is None:
+ raise RuntimeError('no parameter is specified')
+
+ if (callable(k)
+ or (ENABLE_RATELAW and isinstance(k, parseobj.ExpBase))
+ or any([sp[1] is not None for sp in itertools.chain(lhs, rhs)])):
+ from ecell4.ode import ODEReactionRule, ODERatelawCallback
+ rr = ODEReactionRule()
+ for sp in lhs:
+ rr.add_reactant(sp[0], 1 if sp[1] is None else sp[1])
+ for sp in rhs:
+ rr.add_product(sp[0], 1 if sp[1] is None else sp[1])
+ if ENABLE_RATELAW and isinstance(k, parseobj.ExpBase):
+ name = str(k)
+ func = generate_ratelaw(k, rr, ENABLE_IMPLICIT_DECLARATION)
+ rr.set_ratelaw(ODERatelawCallback(func, name))
+ elif callable(k):
+ rr.set_ratelaw(ODERatelawCallback(k))
+ else:
+ rr.set_k(k)
+ return rr
+ elif isinstance(k, numbers.Number):
+ return ecell4.core.ReactionRule([sp[0] for sp in lhs], [sp[0] for sp in rhs], k)
+
+ raise RuntimeError(
+ 'parameter must be given as a number; "%s" given' % str(k))
+
+def traverse_ParseObj(obj, keys):
+ reserved_vars = ['_t', 'pi']
+ reserved_funcs = ['exp', 'log', 'sin', 'cos', 'tan', 'asin', 'acos', 'atan', 'pow']
+
+ if isinstance(obj, parseobj.AnyCallable):
+ obj = obj._as_ParseObj()
+
+ if isinstance(obj, parseobj.ParseObj):
+ if obj._size() == 1 and (
+ obj._elems[0].name in reserved_funcs or
+ obj._elems[0].name in reserved_vars):
+ subobj = obj._elems[0]
+ assert subobj.key is None
+ assert subobj.modification is None
+ if subobj.args is not None:
+ assert subobj.name not in reserved_vars
+ assert subobj.kwargs == {}
+ subobj.args = tuple([
+ traverse_ParseObj(subobj.args[i], keys)
+ for i in range(len(subobj.args))])
+ else:
+ assert subobj.kwargs is None
+ else:
+ serial = ecell4.core.Species(str(obj)).serial()
+ if serial in keys:
+ return "{{{0:d}}}".format(keys.index(serial))
+ keys.append(serial)
+ return "{{{0:d}}}".format(len(keys) - 1)
+ elif isinstance(obj, parseobj.ExpBase):
+ for i in range(len(obj._elems)):
+ obj._elems[i] = traverse_ParseObj(obj._elems[i], keys)
+ return obj
+
+def generate_ratelaw(obj, rr, implicit=False):
+ keys = []
+ exp = str(traverse_ParseObj(copy.deepcopy(obj), keys))
+ aliases = {}
+ for i, sp in enumerate(rr.reactants()):
+ aliases[sp.serial()] = "_r[{0:d}]".format(i)
+ for i, sp in enumerate(rr.products()):
+ aliases[sp.serial()] = "_p[{0:d}]".format(i)
+ names = []
+ for key in keys:
+ if key in aliases.keys():
+ names.append(aliases[key])
+ elif implicit:
+ names.append("_r[{0:d}]".format(len(rr.reactants())))
+ aliases[key] = names[-1]
+ rr.add_reactant(ecell4.core.Species(key), 1)
+ rr.add_product(ecell4.core.Species(key), 1)
+ else:
+ raise RuntimeError(
+ 'unknown variable [{}] was used.'.format(key))
+ exp = exp.format(*names)
+ # print(exp)
+ import math
+ f = eval("lambda _r, _p, _v, _t, _rr: {0}".format(exp))
+ f.__globals__['exp'] = math.exp
+ f.__globals__['log'] = math.log
+ f.__globals__['sin'] = math.sin
+ f.__globals__['cos'] = math.cos
+ f.__globals__['tan'] = math.tan
+ f.__globals__['asin'] = math.asin
+ f.__globals__['acos'] = math.acos
+ f.__globals__['atan'] = math.atan
+ f.__globals__['pi'] = math.pi
+ f.__globals__['pow'] = pow
+ return f
+ # return (lambda _r, _p, *args: eval(exp))
+
+def parse_ReactionRule_options(elements):
+ opts = {}
+
+ if len(elements) == 0:
+ raise RuntimeError(
+ 'only one attribute is allowed. [{:d}] given'.format(len(elements)))
+ elif len(elements) == 1:
+ opts['k'] = elements[0]
+ return opts
+
+ for elem in elements:
+ if (isinstance(elem, parseobj.ParseObj) and len(elem._elems) > 0
+ and elem._elems[0].name == '_policy'):
+ policy = elem._elems[0]
+ if len(elem._elems) != 1:
+ raise RuntimeError(
+ '_policy only accepts one argument; '
+ + ' [{}] given'.format(len(elem._elems)))
+ elif policy.args is None or len(policy.args) != 1 or (policy.kwargs is not None and len(policy.kwargs) > 0) or policy.key is not None or policy.modification is not None:
+ raise RuntimeError(
+ '_policy is not well-formed [{}]'.format(
+ str(policy)))
+
+ if 'policy' not in opts.keys():
+ opts['policy'] = policy.args[0]
+ else:
+ opts['policy'] |= policy.args[0]
+ # elif (isinstance(elem, parseobj.ParseObj) and len(elem._elems) > 0
+ # and elem._elems[0].name == '_tag'):
+ # tag = elem._elems[0]
+ # if len(elem._elems) != 1:
+ # raise RuntimeError(
+ # '_tag only accepts one argument; '
+ # + ' [{}] given'.format(len(elem._elems)))
+ # elif tag.args is None or len(tag.args) == 0 or (tag.kwargs is not None and len(tag.kwargs) > 0) or tag.key is not None or tag.modification is not None:
+ # raise RuntimeError(
+ # '_tag is not well-formed [{}]'.format(
+ # str(tag)))
+
+ # if 'tag' not in opts.keys():
+ # opts['tag'] = copy.copy(tag.args)
+ # else:
+ # opts['tag'].extend(tag.args)
+ else:
+ if 'k' in opts.keys():
+ raise RuntimeError('only one attribute is allowed. [%d] given' % (
+ len(elements)))
+ opts['k'] = elem
+
+ if 'k' not in opts.keys():
+ raise RuntimeError('no kinetic rate or law is given.')
+
+ return opts
+
+class SpeciesAttributesCallback(Callback):
+
+ def __init__(self, *args):
+ Callback.__init__(self)
+
+ self.keys = None
+ if len(args) > 0:
+ for key in args:
+ if not isinstance(key, (str, bytes)):
+ raise RuntimeError('non string key "%s" was given' % key)
+ self.keys = args
+
+ self.bitwise_operations = []
+
+ def get(self):
+ return copy.copy(self.bitwise_operations)
+
+ def set(self):
+ global SPECIES_ATTRIBUTES
+ SPECIES_ATTRIBUTES.extend(self.bitwise_operations)
+
+ def notify_bitwise_operations(self, obj):
+ if not isinstance(obj, parseobj.OrExp):
+ raise RuntimeError('an invalid object was given [%s]' % (repr(obj)))
+ # elif len(obj._elements()) != 2:
+ # raise RuntimeError, 'only one attribute is allowed. [%d] given' % (
+ # len(obj._elements()))
+
+ elems = obj._elements()
+ rhs = elems[-1]
+ if isinstance(rhs, parseobj.ExpBase):
+ return
+
+ for lhs in elems[: -1]:
+ species_list = generate_Species(lhs)
+ if len(species_list) != 1:
+ raise RuntimeError(
+ 'only a single species must be given; %d given'
+ % len(species_list))
+ elif species_list[0] is None:
+ raise RuntimeError("no species given [%s]" % (repr(obj)))
+ elif species_list[0][1] is not None:
+ raise RuntimeError(
+ "stoichiometry is not available here [%s]" % (repr(obj)))
+
+ sp = species_list[0][0]
+
+ if self.keys is None:
+ if not isinstance(rhs, dict):
+ raise RuntimeError(
+ 'parameter must be given as a dict; "%s" given'
+ % str(rhs))
+ for key, value in rhs.items():
+ if not (isinstance(key, (str, bytes))
+ and isinstance(value, (str, bytes))):
+ raise RuntimeError(
+ 'attributes must be given as a pair of strings;'
+ + ' "%s" and "%s" given'
+ % (str(key), str(value)))
+ sp.set_attribute(key, value)
+ else:
+ if not isinstance(rhs, (tuple, list)):
+ if len(self.keys) == 1:
+ rhs = (rhs, )
+ else:
+ raise RuntimeError(
+ 'parameters must be given as a tuple or list; "%s" given'
+ % str(rhs))
+ if len(rhs) != len(self.keys):
+ raise RuntimeError(
+ 'the number of parameters must be %d; %d given'
+ % (len(self.keys), len(rhs)))
+ else:
+ for key, value in zip(self.keys, rhs):
+ if not isinstance(value, (str, bytes)):
+ raise RuntimeError(
+ 'paramter must be given as a string; "%s" given'
+ % str(value))
+ sp.set_attribute(key, value)
+
+ self.bitwise_operations.append(sp)
+
+ def notify_comparisons(self, obj):
+ raise RuntimeError(
+ 'ReactionRule definitions are not allowed'
+ + ' in "species_attributes"')
+
+class ReactionRulesCallback(Callback):
+
+ def __init__(self):
+ Callback.__init__(self)
+
+ self.comparisons = []
+
+ def get(self):
+ return copy.copy(self.comparisons)
+
+ def set(self):
+ global REACTION_RULES
+ REACTION_RULES.extend(self.comparisons)
+
+ def notify_comparisons(self, obj):
+ if not isinstance(obj, parseobj.CmpExp):
+ raise RuntimeError('an invalid object was given [%s]' % (repr(obj)))
+ elif isinstance(obj, parseobj.NeExp):
+ warnings.warn('"<>" is deprecated; use "==" instead',
+ DeprecationWarning)
+
+ lhs, rhs = obj._lhs, obj._rhs
+
+ if isinstance(lhs, parseobj.OrExp):
+ lhs = lhs._elements()[0]
+
+ if not isinstance(rhs, parseobj.OrExp):
+ raise RuntimeError('an invalid object was given'
+ + ' as a right-hand-side [%s].' % (repr(rhs))
+ + ' OrExp must be given')
+
+ if len(rhs._elements()) == 0:
+ raise RuntimeError('no product is given')
+
+ opts = parse_ReactionRule_options(rhs._elements()[1: ])
+ rhs = rhs._elements()[0]
+ params = opts['k']
+
+ lhs, rhs = generate_Species(lhs), generate_Species(rhs)
+ lhs = tuple(sp for sp in lhs if sp is not None)
+ rhs = tuple(sp for sp in rhs if sp is not None)
+
+ if isinstance(obj, (parseobj.EqExp, parseobj.NeExp)):
+ if not isinstance(params, (tuple, list)):
+ raise RuntimeError(
+ 'parameter must be a list or tuple with length 2; "%s" given'
+ % str(params))
+ elif len(params) != 2:
+ raise RuntimeError(
+ "parameter must be a list or tuple with length 2;"
+ + " length %d given" % len(params))
+ # self.comparisons.append(generate_ReactionRule(lhs, rhs, params[0]))
+ # self.comparisons.append(generate_ReactionRule(rhs, lhs, params[1]))
+ rr = generate_ReactionRule(lhs, rhs, params[0])
+ if 'policy' in opts.keys():
+ rr.set_policy(opts['policy'])
+ self.comparisons.append(rr)
+ rr = generate_ReactionRule(rhs, lhs, params[1])
+ if 'policy' in opts.keys():
+ rr.set_policy(opts['policy'])
+ self.comparisons.append(rr)
+ elif isinstance(obj, parseobj.GtExp):
+ # self.comparisons.append(generate_ReactionRule(lhs, rhs, params))
+ rr = generate_ReactionRule(lhs, rhs, params)
+ if 'policy' in opts.keys():
+ rr.set_policy(opts['policy'])
+ self.comparisons.append(rr)
+ else:
+ raise RuntimeError('an invalid object was given [%s]' % (repr(obj)))
+
+def get_model(is_netfree=False, without_reset=False, seeds=None, effective=False):
+ """
+ Generate a model with parameters in the global scope, ``SPECIES_ATTRIBUTES``
+ and ``REACTIONRULES``.
+
+ Parameters
+ ----------
+ is_netfree : bool, optional
+ Return ``NetfreeModel`` if True, and ``NetworkModel`` if else.
+ Default is False.
+ without_reset : bool, optional
+ Do not reset the global variables after the generation if True.
+ Default is False.
+ seeds : list, optional
+ A list of seed ``Species`` for expanding the model.
+ If this is not None, generate a ``NetfreeModel`` once, and return a
+ ``NetworkModel``, which is an expanded form of that with the given seeds.
+ Default is None.
+ effective : bool, optional
+ See ``NetfreeModel.effective`` and ``Netfree.set_effective``.
+ Only meaningfull with option ``is_netfree=True``.
+ Default is False
+
+ Returns
+ -------
+ model : NetworkModel, NetfreeModel, or ODENetworkModel
+
+ """
+ if any([not isinstance(rr, ecell4.core.ReactionRule) for rr in REACTION_RULES]):
+ from ecell4.ode import ODENetworkModel
+ m = ODENetworkModel()
+ elif seeds is not None or is_netfree:
+ m = ecell4.core.NetfreeModel()
+ else:
+ m = ecell4.core.NetworkModel()
+
+ for sp in SPECIES_ATTRIBUTES:
+ m.add_species_attribute(sp)
+ for rr in REACTION_RULES:
+ m.add_reaction_rule(rr)
+
+ if not without_reset:
+ reset_model()
+
+ if seeds is not None:
+ return m.expand(seeds)
+
+ if isinstance(m, ecell4.core.NetfreeModel):
+ m.set_effective(effective)
+
+ return m
+
+def reset_model():
+ """
+ Reset all values, ``SPECIES_ATTRIBUTES`` and ``REACTIONRULES``,
+ in the global scope.
+
+ """
+ global SPECIES_ATTRIBUTES
+ global REACTION_RULES
+
+ SPECIES_ATTRIBUTES = []
+ REACTION_RULES = []
+
+reaction_rules = functools.partial(ParseDecorator, ReactionRulesCallback)
+species_attributes = functools.partial(ParseDecorator, SpeciesAttributesCallback)
diff --git a/python/lib/ecell4/util/decorator_base.py b/python/lib/ecell4/util/decorator_base.py
new file mode 100644
index 0000000..e897613
--- /dev/null
+++ b/python/lib/ecell4/util/decorator_base.py
@@ -0,0 +1,259 @@
+import copy
+import types
+import warnings
+import functools
+import inspect
+import re
+
+from . import parseobj
+
+
+class Callback(object):
+ """callback before the operations"""
+
+ def __init__(self):
+ pass
+
+ def set(self):
+ pass
+
+ def get(self):
+ return None
+
+ def notify_unary_operations(self, obj):
+ pass
+
+ def notify_bitwise_operations(self, obj):
+ pass
+
+ def notify_comparisons(self, obj):
+ pass
+
+class JustParseCallback(Callback):
+
+ def __init__(self):
+ Callback.__init__(self)
+
+ self.comparisons = []
+
+ def get(self):
+ return copy.copy(self.comparisons)
+
+ def notify_comparisons(self, obj):
+ if isinstance(obj, parseobj.NeExp):
+ warnings.warn('"<>" is deprecated; use "==" instead',
+ DeprecationWarning)
+ self.comparisons.append(obj)
+
+class TransparentCallback(object):
+
+ def __init__(self):
+ Callback.__init__(self)
+
+ def set(self):
+ pass
+
+ def get(self):
+ return None
+
+ def notify_unary_operations(self, obj):
+ pass
+
+ def notify_bitwise_operations(self, obj):
+ pass
+
+ def notify_comparisons(self, obj):
+ pass
+
+def keys_from_builtins(vardict):
+ b = vardict['__builtins__']
+ if isinstance(b, types.ModuleType):
+ return dir(b)
+ else:
+ return dict(b).keys()
+
+class ParseDecorator:
+
+ def __init__(self, callback_class, func=None):
+ self.__callback_class = callback_class
+
+ self.__callback = None
+ self.__newvars = {}
+
+ if func is not None:
+ self.__func = func
+ functools.update_wrapper(self, func)
+ else:
+ self.__func = lambda *args, **kwargs: []
+
+ def set_callback(self, callback):
+ self.__callback = callback
+
+ def wrapper(self, *args, **kwargs):
+ try:
+ vardict = copy.copy(self.__func.func_globals)
+ func_code = self.__func.func_code
+ name = self.__func.func_name
+ defaults = self.__func.func_defaults
+ except AttributeError:
+ vardict = copy.copy(self.__func.__globals__)
+ func_code = self.__func.__code__
+ name = self.__func.__name__
+ defaults = self.__func.__defaults__
+
+ ignores = ("_", "__", "___", "_i", "_ii", "_iii",
+ "_i1", "_i2", "_i3", "_dh", "_sh", "_oh")
+ for ignore in ignores:
+ if ignore in vardict.keys():
+ del vardict[ignore]
+
+ if "_eval" not in vardict.keys():
+ vardict["_eval"] = self.__evaluate
+ if "_callback" not in vardict.keys():
+ vardict["_callback"] = self.__callback
+ else:
+ pass #XXX: raise an exception?
+
+ for k in func_code.co_names:
+ if (not k in vardict.keys()
+ and not k in keys_from_builtins(vardict)): # is this enough?
+ vardict[k] = parseobj.AnyCallable(self.__callback, k)
+ g = types.FunctionType(func_code, vardict, name=name, argdefs=defaults)
+ with warnings.catch_warnings():
+ # warnings.simplefilter("always")
+ g(*args, **kwargs)
+ return self.__callback.get()
+
+ def __call__(self, *args, **kwargs):
+ calling_frame = inspect.currentframe().f_back
+ if ('_callback' in calling_frame.f_globals.keys()
+ and isinstance(calling_frame.f_globals['_callback'], self.__callback_class)):
+ self.set_callback(calling_frame.f_globals["_callback"])
+ else:
+ self.set_callback(self.__callback_class())
+ retval = self.wrapper(*args, **kwargs)
+ self.__callback = None
+ return retval
+
+ def __enter__(self):
+ # print "ParseDecorator#__enter__"
+ self.set_callback(self.__callback_class())
+ calling_frame = inspect.currentframe().f_back
+ vardict = copy.copy(calling_frame.f_globals)
+ ignores = ("_", "__", "___", "_i", "_ii", "_iii",
+ "_i1", "_i2", "_i3", "_dh", "_sh", "_oh")
+
+ if "_eval" not in calling_frame.f_globals.keys():
+ calling_frame.f_globals["_eval"] = self.__evaluate
+ self.__newvars["_eval"] = None
+ if "_callback" not in calling_frame.f_globals.keys():
+ calling_frame.f_globals["_callback"] = self.__callback
+ self.__newvars["_callback"] = None
+ else:
+ pass #XXX: raise an exception?
+
+ for k in calling_frame.f_code.co_names:
+ if k in ('_eval', '_callback'):
+ pass
+ elif k in ignores:
+ # print "WARNING: '%s' was overridden." % k
+ calling_frame.f_globals[k] = parseobj.AnyCallable(self.__callback, k)
+ self.__newvars[k] = vardict.get(k)
+ elif (not k in vardict.keys()
+ and not k in keys_from_builtins(vardict)):
+ # print "WARNING: '%s' is undefined." % k
+ calling_frame.f_globals[k] = parseobj.AnyCallable(self.__callback, k)
+ self.__newvars[k] = None
+ return self
+
+ def __exit__(self, exc_type, exc_value, traceback):
+ # print "ParseDecorator#__exit__", exc_type, exc_value, traceback
+ if self.__callback is not None:
+ if exc_type is None:
+ # print self.__callback.get()
+ self.__callback.set()
+
+ self.__callback = None
+ calling_frame = inspect.currentframe().f_back
+ for k, v in self.__newvars.items():
+ if v is None:
+ del calling_frame.f_globals[k]
+ # print "WARNING: '%s' was removed." % k
+ else:
+ calling_frame.f_globals[k] = v
+ # print "WARNING: '%s' was recovered to be '%s'." % (k, v)
+
+ def __evaluate(self, expr, params={}):
+ class AnyCallableLocals:
+
+ def __init__(self, callback, locals):
+ self.callback = callback
+ self.locals = locals
+
+ def __getitem__(self, key):
+ if key in self.locals.keys():
+ return self.locals[key]
+ return parseobj.AnyCallable(self.callback, key)
+
+ l = locals()
+ l.update(params)
+
+ if "-" in expr:
+ print(expr, "NOTICE: - can not be used in Species descriptor, we replaced it with _")
+ expr = expr.replace("-", "_")
+
+ if "|" in expr:
+ print(expr, "NOTICE: | can not be used in Species descriptor, we remove it")
+ expr = expr.replace("|", "")
+
+ prog = re.compile("^[0-9]")
+ if prog.match(expr):
+ print(expr, "NOTICE: Species name that begins with numbers is not allowed, we put x to the head")
+ expr = "x" + expr
+
+ return eval(expr, globals(), AnyCallableLocals(self.__callback, l))
+
+# def parse_decorator(callback_class, func):
+# @functools.wraps(func)
+# def wrapped(*args, **kwargs):
+# cache = callback_class()
+# try:
+# vardict = copy.copy(self.__func.func_globals)
+# func_code = func.func_code
+# name = self.__func.func_name
+# defaults = self.__func.func_defaults
+# except AttributeError:
+# vardict = copy.copy(self.__func.__globals__)
+# func_code = func.__code__
+# name = self.__func.__name__
+# defaults = self.__func.__defaults__
+# for ignore in ("_", "__", "___", "_i", "_ii", "_iii",
+# "_i1", "_i2", "_i3", "_dh", "_sh", "_oh"):
+# if ignore in vardict.keys():
+# del vardict[ignore]
+# for k in func_code.co_names:
+# if (not k in vardict.keys()
+# and not k in keys_from_builtins(vardict)): # is this enough?
+# vardict[k] = parseobj.AnyCallable(cache, k)
+# g = types.FunctionType(func_code, vardict, name=name, argdefs=defaults)
+# with warnings.catch_warnings():
+# # warnings.simplefilter("always")
+# g(*args, **kwargs)
+# return cache.get()
+# return wrapped
+
+# def transparent(func):
+# @functools.wraps(func)
+# def wrapped(*args, **kwargs):
+# calling_frame = inspect.currentframe().f_back
+# if '_callback' not in calling_frame.f_globals.keys():
+# raise RuntimeError(
+# 'transparent functions are only callable in the parse_decorater scope')
+# cache = calling_frame.f_globals["_callback"] # callback_class()
+# decorator = ParseDecorator(None, func)
+# decorator.set_callback(cache)
+# return decorator.wrapper(*args, **kwargs)
+# return wrapped
+
+# just_parse = functools.partial(parse_decorator, JustParseCallback)
+just_parse = functools.partial(ParseDecorator, JustParseCallback)
diff --git a/python/lib/ecell4/util/legacy/__init__.py b/python/lib/ecell4/util/legacy/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/python/lib/ecell4/util/legacy/bdml.py b/python/lib/ecell4/util/legacy/bdml.py
new file mode 100644
index 0000000..aa2864f
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/bdml.py
@@ -0,0 +1,27 @@
+from export import Exporter
+import xml.etree.ElementTree as ET
+from export import particle_spatiocyte_loader
+
+class BdmlExporter(Exporter):
+ def export(self):
+ component = ET.Element('component')
+ for i in range(181):
+ time = ET.SubElement(component, 'time')
+ time.text = str(i*.5)
+
+ hoge = particle_spatiocyte_loader.load_particles_from_spatiocyte(self.model, index=i)
+
+ measurementList = ET.SubElement(component, 'measurementList')
+
+ for s in hoge.species:
+ measurement = ET.SubElement(measurementList, 'measurement')
+ targetref = ET.SubElement(measurement, 'targetRef')
+ targetref.text = s
+ for particle in hoge.list_particles(sid=s):
+ point = ET.SubElement(targetref, 'point')
+ point.text = ','.join(map(str, particle[1].position))
+
+ f = open(self.model.replace(".dat", ".bdml"), 'w')
+ f.write(ET.tostring(component))
+ f.close()
+
diff --git a/python/lib/ecell4/util/legacy/bng_exporter.py b/python/lib/ecell4/util/legacy/bng_exporter.py
new file mode 100644
index 0000000..a993e38
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/bng_exporter.py
@@ -0,0 +1,325 @@
+import string # for convert into .bngl
+import copy
+from types import MethodType
+
+import ecell4.util.legacy.species as species
+import ecell4.util.legacy.options as options
+
+from collections import defaultdict
+
+# Register Related
+def is_register(s):
+ return 1 < len(s) and s[0] == '_'
+
+class SubunitRegister:
+ def __init__(self, name):
+ self.name = name
+ self.domains = set()
+ def add_domain(self, domain):
+ self.domains.add( domain )
+ def get_name(self):
+ return self.name
+ def get_domains(self):
+ return self.domains
+ def __repr__(self):
+ return "SubunitRegister: %s %s" % (self.name, list(self.domains) )
+ def __str__(self):
+ return self.__repr__()
+
+class DomainStateRegister:
+ def __init__(self, name):
+ self.name = name
+ self.domains = set()
+ def add_domain(self, domain):
+ self.domains.add( domain )
+ def get_name(self):
+ return self.name
+ def get_domains(self):
+ return self.domains
+ def __repr__(self):
+ return "DomainStateRegister: %s %s" % (self.name, list(self.domains))
+ def __str__(self):
+ return self.__repr__()
+
+def check_registers(rr):
+ if not isinstance(rr, species.ReactionRule):
+ raise RuntimeError("Invalid argument")
+ found_registers = dict()
+ for sp_obj in rr.reactants() + rr.products():
+ for subunit_obj in sp_obj.get_subunit_list():
+ su_name = subunit_obj.get_name()
+ # subunit register
+ if is_register(su_name):
+ if not found_registers.has_key(su_name):
+ found_registers[su_name] = SubunitRegister(su_name)
+ for domain, (state, binding) in subunit_obj.get_modifications_list().items():
+ found_registers[su_name].add_domain( domain )
+ # domain-state register
+ for domain, (state, binding) in subunit_obj.get_modifications_list().items():
+ if is_register(state):
+ if not found_registers.has_key(state):
+ found_registers[state] = DomainStateRegister(state)
+ found_registers[state].add_domain(domain)
+ return found_registers
+
+def dump_registers_dict( reg_dict, fdesc ):
+ for reg_name, reg_obj in reg_dict.items():
+ fdesc.write( "%s : %s\n" % (reg_name, reg_obj) )
+
+# Formatters for each class
+# class Species
+def convert2bng_species(self, labels = None):
+ return ".".join([subunit.convert2bng(labels) for subunit in self.subunits])
+
+# class Subunit
+def convert2bng_subunit(self, labels = None):
+ mods1, mods2 = [], []
+ for mod, (state, binding) in self.modifications.items():
+ if state == '':
+ if binding == '_':
+ mods1.append("%s!+" % (mod))
+ elif binding != '':
+ mods1.append("%s!%s" % (mod, binding))
+ else:
+ mods1.append(mod)
+ elif is_register(state):
+ if labels != None and (state in labels) and 0 < len(labels[state]):
+ if binding == '_':
+ mods2.append("%s~%s!+" % (mod, binding))
+ elif binding == "":
+ mods2.append("%s~%s" % (mod, labels[state]))
+ else:
+ mods2.append("%s~%s!%s" % (mod, labels[state], binding))
+ else:
+ print ("Warning: The candidate for label %s was not found" % state)
+ if binding == '_':
+ mods2.append("%s~%s!+" % (mod, binding))
+ elif binding == "":
+ mods2.append("%s~%s" % (mod, state))
+ else:
+ mods2.append("%s~%s!%s" % (mod, state, binding))
+ else:
+ if binding == '_':
+ mods2.append("%s~%s!+" % (mod, state))
+ elif binding == "":
+ mods2.append("%s~%s" % (mod, state))
+ else:
+ mods2.append("%s~%s!%s" % (mod, state, binding))
+ mods1.sort()
+ mods2.sort()
+ mods1.extend(mods2)
+ su_name = self.name
+ if is_register(su_name):
+ #import ipdb; ipdb.set_trace()
+ if labels != None and labels.has_key(su_name):
+ su_name = labels[su_name]
+ else:
+ print ("Warning: The candidate for label %s was not found" % su_name)
+ #return str(self).translate(string.maketrans('=^', '~!'))
+ return "%s(%s)" % (su_name, ",".join(mods1))
+
+def generate_Null():
+ sp = species.Species()
+ su = species.Subunit("Null")
+ sp.add_subunit(su)
+ return sp
+
+def generate_Src():
+ sp = species.Species()
+ su = species.Subunit("Src")
+ sp.add_subunit(su)
+ return sp
+
+species_Null = generate_Null()
+species_Src = generate_Src()
+
+# class ReactionRule
+def convert2bng_reactionrule(self, labels = None):
+ reactants_bng_queries = [sp.convert2bng(labels) for sp in self.reactants()]
+ products_bng_queries = [sp.convert2bng(labels) for sp in self.products()]
+ if self.is_degradation() == True:
+ reactants_bng_queries.append("Null")
+ products_bng_queries.append("Null")
+ elif self.is_synthesis() == True:
+ reactants_bng_queries.append("Src")
+ products_bng_queries.append("Src")
+
+ return "%s -> %s" % (
+ #"+".join([sp.convert2bng(labels) for sp in self.reactants()]),
+ #"+".join([sp.convert2bng(labels) for sp in self.products()]))
+ "+".join(reactants_bng_queries),
+ "+".join(products_bng_queries))
+
+# classe Options
+def convert2bng_include_reactants(self):
+ return "include_reactants(%d,%s)" % (self._IncludeReactants__idx, self._IncludeReactants__pttrn)
+def convert2bng_exclude_reactants(self):
+ return "exclude_reactants(%d,%s)" % (self._ExcludeReactants__idx, self._ExcludeReactants__pttrn)
+def convert2bng_include_products(self):
+ return "include_products(%d,%s)" % (self._IncludeProducts__idx, self._IncludeProducts__pttrn)
+def convert2bng_exclude_products(self):
+ return "exclude_products(%d,%s)" % (self._ExcludeProducts__idx, self._ExcludeProducts__pttrn)
+
+class Convert2BNGManager(object):
+ def __init__(self, species, rules):
+ self.__expanded = False
+ self.__species = species
+ self.__rules = rules
+ self.__modification_collection_dict = defaultdict(lambda:defaultdict(set))
+ self.__modification_collection_dict_ext = defaultdict(lambda:defaultdict(set))
+ # about registers
+ self.__reg_assign_candidate = [None] * len(rules)
+ if 0 < len(species) and 0 < len(rules):
+ self.build_modification_collection_dict()
+ # add convert2bng method for related classes
+ self.initialize_methods()
+ # analyze all reactions
+ self.expand_reactions()
+
+ def initialize_methods(self):
+ species.Species.convert2bng = MethodType(convert2bng_species, None, species.Species)
+ species.Subunit.convert2bng = MethodType(convert2bng_subunit, None, species.Subunit)
+ species.ReactionRule.convert2bng = MethodType(convert2bng_reactionrule, None, species.ReactionRule)
+ options.IncludeReactants.convert2bng = MethodType(convert2bng_include_reactants, None, options.IncludeReactants)
+ options.ExcludeReactants.convert2bng = MethodType(convert2bng_exclude_reactants, None, options.ExcludeReactants)
+ options.IncludeProducts.convert2bng = MethodType(convert2bng_include_products, None, options.IncludeProducts)
+ options.ExcludeProducts.convert2bng = MethodType(convert2bng_exclude_products, None, options.ExcludeProducts)
+
+ def expand_reactions(self):
+ import sys
+ for (i, rr) in enumerate(self.__rules):
+ self.__reg_assign_candidate[i] = self.expand_reactionrule(rr)
+ #print self.__reg_assign_candidate[i]
+ self.__expanded = True
+
+ def expand_reactionrule(self, rr):
+ reg_map = check_registers(rr)
+ reg_assign_candidates = defaultdict( set )
+ for (reg_name), reg_obj in reg_map.items():
+ if isinstance(reg_obj, SubunitRegister):
+ for subunit_name, domain_state_dict in self.__modification_collection_dict.items():
+ domains = set( domain_state_dict.keys() )
+ if (reg_obj.get_domains()).issubset(domains):
+ reg_assign_candidates[reg_name].add(subunit_name)
+ reg_assign_candidates[reg_name].discard('')
+ elif isinstance(reg_obj, DomainStateRegister):
+ for modifying_domain in list( reg_obj.get_domains() ):
+ for su_name, domain_state_dict in self.__modification_collection_dict.items():
+ if domain_state_dict.has_key(modifying_domain):
+ reg_assign_candidates[reg_name].update(domain_state_dict[modifying_domain])
+ reg_assign_candidates[reg_name].discard('')
+ return reg_assign_candidates
+
+ def dump_modification_collection_dict(self, fdesc):
+ for (subunit_name, domain_state_dict) in self.__modification_collection_dict.items():
+ fdesc.write( ("%s\n" % subunit_name) )
+ for (domain_name, state_set) in domain_state_dict.items():
+ fdesc.write( ("\t%s\t%s\n" % (domain_name, list(state_set))) )
+
+ def add_modification_collection_dict_subunit(self, subunit_obj):
+ if isinstance(subunit_obj, species.Subunit):
+ su_name = subunit_obj.get_name()
+ if is_register(su_name):
+ return # do nothing
+ # search the same subunit, domain and then, add there
+ if not self.__modification_collection_dict.has_key(su_name):
+ self.__modification_collection_dict[su_name] = defaultdict(set)
+ for domain, (state, binding) in subunit_obj.get_modifications_list().items():
+ if not is_register(state):
+ self.__modification_collection_dict[su_name][domain].add(state)
+ return
+ else:
+ raise RuntimeError("Invalid instance was passed as an argument")
+
+ def build_modification_collection_dict(self):
+ # style: dict[subunit][modification] = set(states)
+ # reset
+ self.__modification_collection_dict = defaultdict(lambda:defaultdict(set))
+ # Build modification dictionary by species
+ for (sp, attr) in self.__species:
+ for subunit_obj in sp.get_subunit_list():
+ self.add_modification_collection_dict_subunit(subunit_obj)
+ # Build modification dictionary by ReactionRules
+ reactants = []
+ products = []
+ for rr in self.__rules:
+ reactants = rr.reactants()
+ products = rr.products()
+ # Following if-else statements is to enable output Null and Src
+ # in 'molecule_types' section in degradation/synthesis reactions.
+ if rr.is_degradation() == True:
+ self.add_modification_collection_dict_subunit(species_Null.get_subunit_list()[0])
+ elif rr.is_synthesis() == True:
+ self.add_modification_collection_dict_subunit( species_Src.get_subunit_list()[0])
+ # Add each substrates
+ for r in reactants + products:
+ for subunit_obj in r.get_subunit_list():
+ self.add_modification_collection_dict_subunit(subunit_obj)
+ self.__modification_collection_dict_ext = copy.deepcopy(self.__modification_collection_dict)
+
+ def get_modification_collection_dict(self):
+ return self.__modification_collection_dict
+
+ def write_section_seed_species(self, fd):
+ fd.write("begin seed species\n")
+ for i, (sp, attr) in enumerate( self.__species ):
+ fd.write("\t%s\t%f\n" % (sp.convert2bng(), attr))
+ fd.write("end seed species\n")
+
+ def write_section_molecule_types(self, fd):
+ def build_molecules_type_query_list(current_dict):
+ retval = []
+ for su_name in current_dict:
+ mod_list = []
+ for m, state_list in current_dict[su_name].items():
+ mod = "%s" % m
+ for state in list(set(state_list)):
+ if state != '' and state != "_":
+ mod = "%s~%s" % (mod, state)
+ mod_list.append(mod)
+ retval.append("%s(%s)" % (su_name, ','.join(mod_list) ))
+ return retval
+
+ # write
+ fd.write("begin molecule types\n")
+ for s in build_molecules_type_query_list(self.__modification_collection_dict_ext):
+ fd.write("\t%s\n" % s)
+ fd.write("end molecule types\n")
+
+ def write_section_reaction_rules(self, fd):
+ def convert2bngl_label_expanded_reactionrule_recursive(
+ rr, label_list, candidates, acc, bnglstr_acc):
+ acc_conbination = copy.deepcopy(acc)
+ for mod in candidates[ label_list[0] ]:
+ acc_conbination[label_list[0]] = mod
+ if len(label_list) == 1:
+ bnglstr_acc.append( rr.convert2bng(acc_conbination) )
+ else:
+ convert2bngl_label_expanded_reactionrule_recursive(
+ rr, label_list[1:], candidates, acc_conbination, bnglstr_acc)
+
+ fd.write("begin reaction rules\n")
+ for i, rr in enumerate(self.__rules):
+ fd.write( ("\t# %s\n" % rr) )
+ reg_assign_candidates = self.__reg_assign_candidate[i]
+ if reg_assign_candidates:
+ fd.write("\t# candidates for labels:\n") #Comments
+ fd.write("\t# %s\n" % reg_assign_candidates) #Comments
+ bngl_strs = []
+ convert2bngl_label_expanded_reactionrule_recursive(
+ rr, reg_assign_candidates.keys(), reg_assign_candidates, {}, bngl_strs)
+ for applied in bngl_strs:
+ s = "\t%s\t%f" % (applied, rr.options()[0])
+ for cond in rr.options():
+ if isinstance(cond, options.Option):
+ s = "%s %s" % (s, cond.convert2bng())
+ s += "\n"
+ fd.write(s)
+ else: # containing no labels
+ s = "\t%s\t%f" % (rr.convert2bng(), rr.options()[0])
+ for cond in rr.options():
+ if isinstance(cond, options.Option):
+ s = "%s %s" % (s, cond.convert2bng() )
+ s += "\n"
+ fd.write(s)
+ fd.write("end reaction rules\n")
diff --git a/python/lib/ecell4/util/legacy/decorator2.py b/python/lib/ecell4/util/legacy/decorator2.py
new file mode 100644
index 0000000..b54c670
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/decorator2.py
@@ -0,0 +1,423 @@
+import types
+import numbers
+import copy
+import functools
+
+import options
+import species
+import ecell4.util.parseobj as parseobj
+from ecell4.util.decorator_base import Callback, parse_decorator
+
+
+def is_parseobj(obj):
+ return (isinstance(obj, parseobj.ParseObj)
+ or isinstance(obj, parseobj.AnyCallable))
+
+def generate_Species(obj):
+ if isinstance(obj, parseobj.AnyCallable):
+ obj = obj._as_ParseObj()
+
+ if isinstance(obj, parseobj.ParseObj):
+ sp = species.Species()
+ for elem in obj._elements():
+ su = species.Subunit(elem.name)
+ if elem.args is not None:
+ for mod in elem.args:
+ if is_parseobj(mod) and mod._size() == 1:
+ arg = mod._elements()[0]
+ name, binding = arg.name, arg.modification
+ if binding is None:
+ su.add_modification(name, "", "")
+ else:
+ binding = str(binding)
+ if not (binding.isdigit() or binding == ""
+ or binding[0] == "_"):
+ raise RuntimeError, (
+ "invalid binding [%s] given." % (binding))
+ su.add_modification(name, "", binding)
+ elif (isinstance(mod, parseobj.InvExp)
+ and is_parseobj(mod._target())
+ and mod._target()._size() == 1):
+ arg = mod._target()._elements()[0]
+ name, binding = arg.name, arg.modification
+ if binding is not None:
+ raise RuntimeError, (
+ "invalid binding [%s] given." % (binding))
+ su.add_exclusion(name)
+ elif isinstance(mod, tuple):
+ if any([not isinstance(dom, parseobj.AnyCallable)
+ for dom in mod]):
+ raise RuntimeError, (
+ "invalid commutative definition [%s] found"
+ % (str(mod)))
+
+ doms = [dom._elements()[0].name for dom in mod]
+ su.set_commutative(doms)
+ else:
+ raise RuntimeError, (
+ "invalid argument [%s] found." % str(mod))
+ if elem.kwargs is not None:
+ for name, value in elem.kwargs.items():
+ if is_parseobj(value) and value._size() == 1:
+ arg = value._elements()[0]
+ state, binding = str(arg.name), arg.modification
+ if binding is None:
+ su.add_modification(name, state, "")
+ else:
+ binding = str(binding)
+ if not (binding.isdigit() or binding == ""
+ or binding[0] == "_"):
+ raise RuntimeError, (
+ "invalid binding [%s] given." % (binding))
+ su.add_modification(name, state, binding)
+ elif ((isinstance(value, list) or isinstance(value, tuple))
+ and all([is_parseobj(dom) and dom._size() == 1
+ for dom in value])):
+ doms = tuple(dom._elements()[0].name for dom in value)
+ su.add_domain_class(name, doms)
+
+ if isinstance(value, tuple):
+ su.set_commutative(doms)
+ else:
+ raise RuntimeError, (
+ "invalid argument [%s] found." % str(value))
+ sp.add_subunit(su)
+ return (sp, )
+ elif isinstance(obj, parseobj.InvExp):
+ return (None, )
+ elif isinstance(obj, parseobj.AddExp):
+ subobjs = obj._elements()
+ return tuple(generate_Species(subobj)[0] for subobj in subobjs)
+
+ raise RuntimeError, 'invalid expression; "%s" given' % str(obj)
+
+def generate_ReactionRule(lhs, rhs, opts):
+ # if len(lhs) == 0 or len(lhs) == 1 or len(lhs) == 2:
+ # return species.ReactionRule(lhs, rhs, opts)
+ # raise RuntimeError, (
+ # "the number of reactants must be less than 3; %d given" % len(lhs))
+ return species.ReactionRule(lhs, rhs, opts)
+
+def generate_Option(opt):
+ # if not (isinstance(opt, parseobj.AnyCallable)
+ # or isinstance(opt, parseobj.ParseObj)):
+ # raise RuntimeError
+
+ if opt._size() != 1:
+ raise RuntimeError
+
+ elem = opt._elements()[0]
+ if elem.name == "IncludeReactants" or elem.name == "ExcludeReactants":
+ if not (len(elem.args) == 2
+ and type(elem.args[0]) == int
+ and (isinstance(elem.args[1], parseobj.AnyCallable)
+ or isinstance(elem.args[1], parseobj.ParseObj))):
+ raise RuntimeError, "invalid type of arguments given [%s]" % (
+ str(elem.args))
+
+ if isinstance(elem.args[1], parseobj.ParseObj):
+ raise RuntimeError, "only a subunit name is allowed here."
+
+ pttrn = elem.args[1]._elements()[0].name
+ if elem.name == "ExcludeReactants":
+ return (options.ExcludeReactants(elem.args[0], pttrn),
+ options.ExcludeProducts(elem.args[0], pttrn))
+ elif elem.name == "IncludeReactants":
+ return (options.IncludeReactants(elem.args[0], pttrn),
+ options.IncludeProducts(elem.args[0], pttrn))
+ elif elem.name == "IncludeProducts" or elem.name == "ExcludeProducts":
+ if not (len(elem.args) == 2
+ and type(elem.args[0]) == int
+ and (isinstance(elem.args[1], parseobj.AnyCallable)
+ or isinstance(elem.args[1], parseobj.ParseObj))):
+ raise RuntimeError
+
+ if isinstance(elem.args[1], parseobj.ParseObj):
+ raise RuntimeError, "only a subunit name is allowed here."
+
+ pttrn = elem.args[1]._elements()[0].name
+ if elem.name == "ExcludeProducts":
+ return (options.ExcludeProducts(elem.args[0], pttrn),
+ options.ExcludeReactants(elem.args[0], pttrn))
+ elif elem.name == "IncludeProducts":
+ return (options.IncludeProducts(elem.args[0], pttrn),
+ options.IncludeReactants(elem.args[0], pttrn))
+ elif elem.name == "CaseIf":
+ if len(elem.args) != 1:
+ raise RuntimeError, (
+ "just one argument must be given [%d]." % (len(elem.args)))
+
+ kwargs = {}
+ for key, value in elem.kwargs.items():
+ if type(value) is str:
+ kwargs[key] = value
+ elif is_parseobj(value) and len(value._elements()) == 1:
+ kwargs[key] = value._elements()[0].name
+ else:
+ raise RuntimeError, (
+ "an invalid value [%s] given." % (str(value)))
+
+ value = elem.args[0]
+ if type(value) is tuple or type(value) is list:
+ if len(value) != 2:
+ raise RuntimeError, (
+ "an invalid argument [%s] given." % (str(value)))
+ return (options.CaseIf(value[0], **kwargs),
+ options.CaseIf(value[1], **kwargs))
+ else:
+ return (options.CaseIf(value, **kwargs), None)
+ else:
+ # raise RuntimeError
+ return (opt, None)
+
+def generate_Options1(opts):
+ retval = []
+ for opt in opts:
+ if (isinstance(opt, parseobj.AnyCallable)
+ or isinstance(opt, parseobj.ParseObj)):
+ lhs, rhs = generate_Option(opt)
+ if lhs is not None:
+ retval.append(lhs)
+ # elif isinstance(opt, numbers.Number):
+ # retval.append(opt)
+ # else:
+ # raise RuntimeError, "an invalid option [%s] given." % (opt)
+ else:
+ retval.append(opt)
+ return retval
+
+def generate_Options2(opts):
+ retval1, retval2 = [], []
+ for opt in opts:
+ if (isinstance(opt, parseobj.AnyCallable)
+ or isinstance(opt, parseobj.ParseObj)):
+ lhs, rhs = generate_Option(opt)
+ if lhs is not None:
+ retval1.append(lhs)
+ if rhs is not None:
+ retval2.append(rhs)
+ elif ((isinstance(opt, types.ListType)
+ or isinstance(opt, types.TupleType))
+ and len(opt) == 2):
+ # if (isinstance(opt[0], numbers.Number)
+ # and isinstance(opt[1], numbers.Number)):
+ # raise RuntimeError
+ retval1.append(opt[0])
+ retval2.append(opt[1])
+ else:
+ raise RuntimeError, "an invalid option [%s] given." % (opt)
+ return retval1, retval2
+
+class SpeciesAttributesCallback(Callback):
+
+ def __init__(self, *args):
+ Callback.__init__(self)
+
+ self.bitwise_operations = []
+
+ def get(self):
+ return copy.copy(self.bitwise_operations)
+
+ def notify_bitwise_operations(self, obj):
+ if not isinstance(obj, parseobj.OrExp):
+ raise RuntimeError, 'an invalid object was given [%s]' % (repr(obj))
+ elif len(obj._elements()) != 2:
+ raise RuntimeError, 'only one attribute is allowed. [%d] given' % (
+ len(obj._elements()))
+
+ lhs, rhs = obj._elements()
+
+ species_list = generate_Species(lhs)
+ if len(species_list) != 1:
+ raise RuntimeError, (
+ 'only a single species must be given; %d given'
+ % len(species_list))
+
+ sp = species_list[0]
+ if sp is None:
+ raise RuntimeError, "no species given [%s]" % (repr(obj))
+
+ self.bitwise_operations.append((sp, rhs))
+
+ def notify_comparisons(self, obj):
+ raise RuntimeError, (
+ 'ReactionRule definitions are not allowed'
+ + ' in "species_attributes"')
+
+class ReactionRulesCallback(Callback):
+
+ def __init__(self):
+ Callback.__init__(self)
+
+ self.comparisons = []
+
+ def get(self):
+ return copy.copy(self.comparisons)
+
+ def notify_comparisons(self, obj):
+ if not isinstance(obj, parseobj.CmpExp):
+ raise RuntimeError, 'an invalid object was given [%s]' % (repr(obj))
+ elif isinstance(obj, parseobj.NeExp):
+ warnings.warn('"<>" is deprecated; use "==" instead',
+ DeprecationWarning)
+
+ lhs, rhs = obj._lhs, obj._rhs
+
+ if isinstance(lhs, parseobj.OrExp):
+ lhs = lhs._elements()[0]
+
+ if isinstance(rhs, parseobj.OrExp):
+ opts = rhs._elements()[1: ]
+ rhs = rhs._elements()[0]
+ else:
+ opts = []
+
+ lhs, rhs = generate_Species(lhs), generate_Species(rhs)
+ lhs = tuple(sp for sp in lhs if sp is not None)
+ rhs = tuple(sp for sp in rhs if sp is not None)
+
+ if isinstance(obj, parseobj.EqExp) or isinstance(obj, parseobj.NeExp):
+ opts1, opts2 = generate_Options2(opts)
+ self.comparisons.append(generate_ReactionRule(lhs, rhs, opts1))
+ self.comparisons.append(generate_ReactionRule(rhs, lhs, opts2))
+ elif isinstance(obj, parseobj.GtExp):
+ opts = generate_Options1(opts)
+ self.comparisons.append(generate_ReactionRule(lhs, rhs, opts))
+ else:
+ raise RuntimeError, 'an invalid object was given [%s]' % (repr(obj))
+
+species_attributes = functools.partial(parse_decorator, SpeciesAttributesCallback)
+reaction_rules = functools.partial(parse_decorator, ReactionRulesCallback)
+
+class AnyCallableGenerator(dict):
+
+ def __init__(self, *args, **kwargs):
+ dict.__init__(self, *args, **kwargs)
+
+ self.__cache = Callback()
+
+ def __setitem__(self, key, value):
+ dict.__setitem__(self, key, value)
+
+ def __getitem__(self, key):
+ retval = self.get(key)
+ if retval is None:
+ return parseobj.AnyCallable(self.__cache, key)
+ return retval
+
+def create_species(expr):
+ vardict = AnyCallableGenerator()
+ obj = eval(expr, globals(), vardict)
+ retval = generate_Species(obj)
+ if len(retval) != 1:
+ raise RuntimeError, "multiple species were defined in the expression."
+ return retval[0]
+
+def create_reaction_rule(expr):
+ vardict = AnyCallableGenerator()
+ obj = eval(expr, globals(), vardict)
+ callback = ReactionRulesCallback()
+ callback.notify_comparisons(obj)
+ retval = callback.get()
+ if len(retval) != 1:
+ raise RuntimeError, "multiple rules were defined in the expression."
+ return retval[0]
+
+
+if __name__ == "__main__":
+ def cmp_subunit(sp, idx1, idx2):
+ retval = species.CmpSubunit(sp)(sp.subunits[idx1], sp.subunits[idx2])
+ print "%s %s %s in %s" % (
+ str(sp.subunits[idx1]),
+ "==" if retval == 0 else (">" if retval == 1 else "<"),
+ str(sp.subunits[idx2]),
+ str(sp))
+ return retval
+
+ sp1 = create_species("Grb2(SH2^1,SH3^2).Grb2(SH2^3,SH3^4).Grb2(SH2^5,SH3^6).Grb2(SH2^7,SH3^8).Shc(PTB^9,Y317=pY^3).Shc(PTB^10,Y317=pY^7).Sos(dom^2).Sos(dom^4).Sos(dom^6).Sos(dom^8).egf(r^11).egf(r^12).egfr(l^11,r^13,Y1068=pY^1,Y1148=pY^9).egfr(l^12,r^13,Y1068=pY^5,Y1148=pY^10)")
+ sp2 = create_species("egf(r^1).egfr(l^1,r^4,Y1068=pY^2,Y1148=pY^6).Grb2(SH2^2,SH3).egf(r^3).egfr(l^3,r^4,Y1068=pY,Y1148=pY^9).Shc(PTB^6,Y317=pY^7).Grb2(SH2^7,SH3).Shc(PTB^9,Y317=pY^10).Grb2(SH2^10,SH3)")
+ sp3 = create_species("A(bs^1).B(l^1,r^2).A(bs^2)")
+ sp4 = create_species("A(bs^1).B(l^1,r^3).B(r^3,l^2).A(bs^2)")
+ sp5 = create_species("A(bs^1).B(l^2,r^3).B(r^3,l^1).A(bs^2)")
+
+ sp6 = create_species("L(l1^1,l2^2).L(l1^3,l2^4).L(l1^5,l2^6).R(r1^3,r2^2).R(r1^5,r2^4).R(r1^1,r2^6)")
+
+ cmp_subunit(sp1, 0, 1)
+ cmp_subunit(sp1, 0, 2)
+ cmp_subunit(sp1, 0, 3)
+ cmp_subunit(sp1, 10, 11)
+ cmp_subunit(sp2, 0, 3)
+ cmp_subunit(sp2, 2, 6)
+ cmp_subunit(sp2, 2, 8)
+ cmp_subunit(sp2, 6, 8)
+ cmp_subunit(sp3, 0, 2)
+ cmp_subunit(sp4, 0, 3)
+ cmp_subunit(sp4, 1, 2)
+
+ cmp_subunit(sp6, 0, 1)
+ cmp_subunit(sp6, 0, 2)
+ cmp_subunit(sp6, 1, 2)
+ cmp_subunit(sp6, 3, 4)
+ cmp_subunit(sp6, 3, 5)
+ cmp_subunit(sp6, 4, 5)
+
+ print ""
+ sp1.sort()
+ print sp1
+ sp2.sort()
+ print sp2
+ sp3.sort()
+ print sp3
+ sp4.sort()
+ print sp4
+ sp5.sort()
+ print sp5
+ sp6.sort()
+ print sp6
+ print ""
+
+ import random
+ sp = create_species("L(l1^1,l2^2).L(l1^3,l2^4).L(l1^5,l2^6).R(r1^3,r2^2).R(r1^5,r2^4).R(r1^1,r2^6)")
+ # sp = create_species("L(l1^1,l2^2).L(l1^3,l2^4).L(l1^5,l2^6).R(r1^1,r2^6).R(r1^3,r2^2).R(r1^5,r2^4)")
+ # sp = create_species("L(l^1,r^2).L(l^2,r^3).L(l^3,r^1)")
+ # sp = create_species("L(l^1,r^2).L(l^2,r^3).L(l^3,r^4).L(l^4,r^1)")
+ newbs = range(1, 7)
+ # print 'ORIGINAL :', sp
+ for _ in range(10):
+ random.shuffle(sp.subunits)
+ random.shuffle(newbs)
+ sp.update_indices()
+ for su in sp.subunits:
+ for mod in su.modifications.keys():
+ state, bs = su.modifications[mod]
+ if bs.isdigit():
+ su.modifications[mod] = (state, str(newbs[int(bs) - 1]))
+ # print '[%d] SHUFFLED:' % _, sp
+ sp.sort()
+ print '[%d] SORTED :' % _, sp
+
+ print ""
+ sp1 = create_species("L(l1^3,l2^5).R(r1^6,r2^5).L(l1^6,l2^2).L(l1^4,l2^1).R(r1^3,r2^1).R(r1^4,r2^2)")
+ sp1.sort()
+ print sp1
+ sp2 = create_species("L(l1^3,l2^5).R(r1^1,r2^6).R(r1^4,r2^5).R(r1^3,r2^2).L(l1^1,l2^2).L(l1^4,l2^6)")
+ sp2.sort()
+ print sp2
+
+ print ""
+ sp1 = create_species("L(l^2,r^3).L(l^3,r^1).L(l^1,r^2)")
+ print sp1
+ sp1.sort()
+ print sp1
+ sp2 = create_species("L(l^1,r^3).L(l^2,r^1).L(l^3,r^2)")
+ print sp2
+ sp2.sort()
+ print sp2
+
+ sp1 = create_species("A(bs1^1).B(bs1^1,bs2^2).C(bs1^2)")
+ pttrn1 = create_species("_1(bs1^_)")
+ pttrn2 = create_species("_1(bs1^_,~bs2)")
+ print "apply \"%s\" to \"%s\"." % (str(pttrn1), str(sp1))
+ print pttrn1.match(sp1)
+ print "apply \"%s\" to \"%s\"." % (str(pttrn2), str(sp1))
+ print pttrn2.match(sp1)
diff --git a/python/lib/ecell4/util/legacy/lattice_space.py b/python/lib/ecell4/util/legacy/lattice_space.py
new file mode 100644
index 0000000..072596e
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/lattice_space.py
@@ -0,0 +1,95 @@
+# coding: utf-8
+"""ec4vis.plugins.particle_space --- Draft implementation of ParticleSpace.
+"""
+
+import numpy
+
+# try:
+# import ec4vis
+# except ImportError:
+# import sys, os
+# p = os.path.abspath(__file__); sys.path.insert(0, p[: p.rindex(os.sep + 'ec4vis')])
+
+from spatiocyte_tools import coord2point
+from particle_space import Particle
+
+class LatticeParticle(object):
+
+ def __init__(self, sid, coord):
+ self.sid = sid
+ self.coord = coord
+
+# end of LatticeParticle
+
+class LatticeParticleSpace(object):
+
+ def __init__(self, col_size, row_size, layer_size, lspecies, voxel_radius):
+ self.__lattice_pool = {}
+ #self.__col_size = col_size
+ self.__row_size = row_size
+ self.__layer_size = layer_size
+ self.__lspecies = lspecies
+ self.__voxel_radius = voxel_radius
+
+ @property
+ def species(self):
+ if self.__lattice_pool is None:
+ return []
+ else:
+ species = []
+ for key in self.__lattice_pool.keys():
+ (string, radius) = self.__lspecies[key]
+ print "key : %d, string : %s, radius : %f" % (key, string, radius)
+ species.append(string)
+ return species
+
+ def add_particle(self, lattice):
+ sid = lattice.sid
+ if sid not in self.__lattice_pool.keys():
+ self.__lattice_pool[sid] = [lattice]
+ else:
+ self.__lattice_pool[sid].append(lattice)
+
+ def __lattice2particle(self, lattice):
+ pos = coord2point(lattice.coord, self.__row_size, self.__layer_size)
+ pos = numpy.array(pos) * 2 * self.__voxel_radius
+ (string, radius) = self.__lspecies[lattice.sid]
+ return Particle(string, pos, radius)
+
+ def __lattices2particles(self, lattices):
+ particles = []
+ pid = 0
+ for lattice in lattices:
+ particles.append((pid,self.__lattice2particle(lattice)))
+ return particles
+
+ def __string2key(self, string):
+ for key in range(len(self.__lspecies)):
+ (s, r) = self.__lspecies[key]
+ if (string is s):
+ return key
+ return None
+
+ def list_particles(self, sid=None):
+ if sid is None:
+ retval = []
+ for lattices in self.__lattice_pool.values():
+ retval.extend(self.__lattices2particles(lattices))
+ return retval
+ else:
+ sid = self.__string2key(sid)
+ if sid is None:
+ return None
+ return self.__lattices2particles(self.__lattice_pool[sid])
+
+ def num_particles(self, sid=None):
+ if sid is None:
+ counts = [len(lattices) for lattices in self.__lattice_pool.values()]
+ return sum(counts)
+ else:
+ sid = self.__string2key(sid)
+ if sid is None:
+ return 0
+ return len(self.__lattice_pool[sid])
+
+# end of LatticeParticleSpace
diff --git a/python/lib/ecell4/util/legacy/network.py b/python/lib/ecell4/util/legacy/network.py
new file mode 100644
index 0000000..93f71e2
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/network.py
@@ -0,0 +1,150 @@
+import itertools
+import copy
+import sys
+
+import species
+
+
+def check_stoichiometry(sp, max_stoich):
+ for pttrn, num_subunits in max_stoich.items():
+ if sp.num_subunits(pttrn) > num_subunits:
+ return False
+ return True
+
+def dump_reaction(reactants, products):
+ # reactants, products = reaction
+ for sp in itertools.chain(reactants, products):
+ sp.sort()
+
+ retval = "+".join(sorted([str(sp) for sp in reactants]))
+ retval += ">"
+ retval += "+".join(sorted([str(sp) for sp in products]))
+ return retval
+
+def reaction_rule_match_recurse(
+ rr, idx, seeds1, seeds2, reactants, contexts, ignore):
+ if idx >= rr.num_reactants():
+ return rr.generate(reactants, contexts)
+ elif idx == ignore[0]:
+ return reaction_rule_match_recurse(
+ rr, idx + 1, seeds1, seeds2, reactants + [ignore[1]],
+ contexts, ignore)
+
+ if idx < ignore[0]:
+ seeds = itertools.chain(seeds1, seeds2)
+ else:
+ seeds = seeds2
+
+ retval = []
+ for sp in seeds:
+ newcontexts = rr.match_partial(idx, sp, copy.deepcopy(contexts))
+ if newcontexts is None or len(contexts) == 0:
+ continue
+ tmp = reaction_rule_match_recurse(
+ rr, idx + 1, seeds1, seeds2, reactants + [sp], newcontexts, ignore)
+ retval.extend(tmp)
+ return retval
+
+def generate_recurse(seeds1, rules, seeds2, max_stoich={}):
+ seeds = list(itertools.chain(seeds1, seeds2))
+ newseeds, newreactions = [], []
+ for rr in rules:
+ num_reactants = rr.num_reactants()
+ if num_reactants == 0:
+ continue # skip rules for synthesis
+
+ for i in range(num_reactants):
+ for sp in seeds1:
+ contexts = rr.match_partial(i, sp)
+ if contexts is None or len(contexts) == 0:
+ continue
+
+ reactions = reaction_rule_match_recurse(
+ rr, 0, seeds1, seeds2, [], contexts, ignore=(i, sp))
+
+ newreactions.extend(reactions)
+ for (reactants, products, opts) in reactions:
+ for newsp in products:
+ if (newsp not in seeds and newsp not in newseeds
+ and check_stoichiometry(newsp, max_stoich)):
+ newsp.sort()
+ newseeds.append(newsp)
+ return (newseeds, seeds, newreactions)
+
+def generate_reactions(newseeds, rules, max_iter=sys.maxint, max_stoich={}):
+ seeds, cnt, reactions = [], 0, []
+
+ for rr in rules:
+ if rr.num_reactants() == 0:
+ reactions.append((rr.reactants(), rr.products(), rr.options()))
+ for newsp in rr.products():
+ if (newsp not in newseeds
+ and check_stoichiometry(newsp, max_stoich)):
+ newsp.sort()
+ newseeds.append(newsp)
+
+ while len(newseeds) != 0 and cnt < max_iter:
+ # print "[RESULT%d] %d seeds, %d newseeds, %d reactions." % (
+ # cnt, len(seeds), len(newseeds), len(reactions))
+ newseeds, seeds, newreactions = generate_recurse(
+ newseeds, rules, seeds, max_stoich)
+ reactions.extend(newreactions)
+ cnt += 1
+ # print "[RESULT%d] %d seeds, %d newseeds, %d reactions." % (
+ # cnt, len(seeds), len(newseeds), len(reactions))
+ # print ""
+
+ seeds.sort(key=str)
+ # for i, sp in enumerate(seeds):
+ # print "%5d %s" % (i + 1, str(sp))
+ # print ""
+
+ # reactions = list(set([dump_reaction(reaction) for reaction in reactions]))
+ dump_rrobj_map = dict()
+ for r in reactions:
+ s = dump_reaction(r[0], r[1])
+ dump_rrobj_map[s] = r
+ reactions = dump_rrobj_map.values()
+ # for i, reaction in enumerate(reactions):
+ # print "%5d %s" % (i + 1, reaction)
+
+ return seeds + newseeds, reactions
+
+def generate_NetworkModel(seeds, rules):
+ def is_ValidKineticParameter(val):
+ return (not isinstance(val, bool)
+ and isinstance(val, (int, long, float, complex)))
+
+ import ecell4.core as core
+
+
+ model = core.NetworkModel()
+
+ for sp in seeds:
+ model.add_species_attribute(core.Species(str(sp)))
+
+ for r_tuple in rules:
+ rr = core.ReactionRule()
+ for reactant in r_tuple[0]:
+ rr.add_reactant(core.Species(str(reactant)))
+ for product in r_tuple[1]:
+ rr.add_product(core.Species(str(product)))
+
+ # kinetic parameter
+ if isinstance(r_tuple[2], list):
+ for opt in r_tuple[2]:
+ if is_ValidKineticParameter(opt):
+ rr.set_k(opt)
+ break
+ elif is_ValidKineticParameter(r_tuple[2]):
+ rr.set_k(r_tuple[2])
+ else:
+ raise RuntimeError, "No kinetic rate is defined. [%s]" % str(r_tuple)
+
+ model.add_reaction_rule(rr)
+
+ return model
+
+
+if __name__ == '__main__':
+ pass
diff --git a/python/lib/ecell4/util/legacy/options.py b/python/lib/ecell4/util/legacy/options.py
new file mode 100644
index 0000000..1ee1f8d
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/options.py
@@ -0,0 +1,112 @@
+class Option(object):
+
+ def __init__(self):
+ pass
+
+ def check(self, reactants, products, context, corresp=None):
+ return None
+
+ def get(self, reactants, products, context, corresp=None):
+ return None
+
+class CaseIf(Option):
+
+ def __init__(self, value, **kwargs):
+ self.value = value
+ self.kwargs = kwargs
+
+ for key in self.kwargs.keys():
+ if type(key) != str:
+ raise RuntimeError, (
+ "a key [%s] must be a string." % (str(key)))
+
+ def check(self, reactants, products, context, corresp=None):
+ for key, value in self.kwargs.items():
+ if context.get(key) != value:
+ return True
+ return False
+
+ def get(self, reactants, products, context, corresp=None):
+ return self.value
+
+class CountSubunits(Option):
+
+ def __init__(self, idx, pttrn):
+ Option.__init__(self)
+
+ if type(pttrn) != str:
+ raise RuntimeError, (
+ "a pattern for subunits must be a string [%s]." % (str(pttrn)))
+ elif pttrn[0] == "_":
+ raise RuntimeError, ("an invalid pattern [%s] given." % (pttrn))
+
+ self.idx = idx
+ self.pttrn = pttrn
+
+class IncludeReactants(CountSubunits):
+
+ def __init__(self, idx, pttrn):
+ CountSubunits.__init__(self, idx, pttrn)
+
+ def check(self, reactants, products, context, corresp=None):
+ if not (len(reactants) > self.idx - 1):
+ raise RuntimeError, (
+ "the number of reactants is too small [%d < %d]." % (
+ len(reactants), self.idx))
+
+ sp = reactants[self.idx - 1]
+ return (self.pttrn in [su.name for su in sp.subunits])
+
+class ExcludeReactants(CountSubunits):
+
+ def __init__(self, idx, pttrn):
+ CountSubunits.__init__(self, idx, pttrn)
+
+ def check(self, reactants, products, context, corresp=None):
+ if not (len(reactants) > self.idx - 1):
+ raise RuntimeError, (
+ "the number of reactants is too small [%d < %d]." % (
+ len(reactants), self.idx))
+
+ sp = reactants[self.idx - 1]
+ return not (self.pttrn in [su.name for su in sp.subunits])
+
+class IncludeProducts(CountSubunits):
+
+ def __init__(self, idx, pttrn):
+ CountSubunits.__init__(self, idx, pttrn)
+
+ def check(self, reactants, products, context, corresp=None):
+ if corresp is None:
+ if not (len(products) > self.idx - 1):
+ raise RuntimeError, (
+ "the number of products is too small [%d < %d]." % (
+ len(products), self.idx))
+ sp = products[self.idx]
+ else:
+ if not (len(corresp) > self.idx - 1):
+ raise RuntimeError, (
+ "no corresponding subunit found [%d < %d]." % (
+ len(corresp), self.idx))
+ sp = products[corresp[self.idx - 1]]
+ return (self.pttrn in [su.name for su in sp.subunits])
+
+class ExcludeProducts(CountSubunits):
+
+ def __init__(self, idx, pttrn):
+ CountSubunits.__init__(self, idx, pttrn)
+
+ def check(self, reactants, products, context, corresp=None):
+ if corresp is None:
+ if not (len(products) > self.idx - 1):
+ raise RuntimeError, (
+ "the number of products is too small [%d < %d]." % (
+ len(products), self.idx))
+ sp = products[self.idx]
+ else:
+ if not (len(corresp) > self.idx - 1):
+ raise RuntimeError, (
+ "no corresponding subunit found [%d < %d]." % (
+ len(corresp), self.idx))
+ sp = products[corresp[self.idx - 1]]
+ return not (self.pttrn in [su.name for su in sp.subunits])
diff --git a/python/lib/ecell4/util/legacy/particle_space.py b/python/lib/ecell4/util/legacy/particle_space.py
new file mode 100644
index 0000000..6821af5
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/particle_space.py
@@ -0,0 +1,52 @@
+# coding: utf-8
+"""ec4vis.plugins.particle_space --- Draft implementation of ParticleSpace.
+"""
+
+
+class Particle(object):
+
+ def __init__(self, sid, pos, radius, D = 0.0):
+ self.sid = sid
+ self.position = pos
+ self.radius = radius
+ self.D = D
+
+# end of Particle
+
+class ParticleSpace(object):
+
+ def __init__(self):
+ self.__species_pool = {}
+
+ @property
+ def species(self):
+ if self.__species_pool is None:
+ return []
+ else:
+ return self.__species_pool.keys()
+
+ def add_particle(self, pid, particle):
+ if particle.sid not in self.__species_pool.keys():
+ self.__species_pool[particle.sid] = [(pid, particle)]
+ else:
+ self.__species_pool[particle.sid].append((pid, particle))
+
+ def list_particles(self, sid=None):
+ if sid is None:
+ retval = []
+ for sid, particles in self.__species_pool.items():
+ retval.extend(particles)
+ return retval
+ elif sid not in self.__species_pool:
+ return None
+ return self.__species_pool[sid]
+
+ def num_particles(self, sid=None):
+ if sid is None:
+ counts = [len(particles) for particles in self.__species_pool.values()]
+ return sum(counts)
+ if sid not in self.__species_pool:
+ return 0
+ return len(self.__species_pool[sid])
+
+# end of ParticleSpace
diff --git a/python/lib/ecell4/util/legacy/particle_spatiocyte_loader.py b/python/lib/ecell4/util/legacy/particle_spatiocyte_loader.py
new file mode 100644
index 0000000..b6e7454
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/particle_spatiocyte_loader.py
@@ -0,0 +1,161 @@
+# coding: utf-8
+"""ec4vis.plugins.particle_spatiocyte_loader --- Simple Spatiocyte data loader plugin.
+"""
+import os.path
+import re
+import glob
+from urlparse import urlparse
+from spatiocyte_tools import SpatiocyteLogReader
+from lattice_space import LatticeParticle, LatticeParticleSpace
+
+#import wx, wx.aui
+
+# this allows module-wise execution
+# try:
+# import ec4vis
+# except ImportError:
+# import sys, os
+# p = os.path.abspath(__file__); sys.path.insert(0, p[: p.rindex(os.sep + 'ec4vis')])
+
+# from ec4vis.logger import debug, log_call, warning
+# from ec4vis.pipeline import PipelineNode, PipelineSpec, UpdateEvent, UriSpec, register_pipeline_node
+# from ec4vis.pipeline.specs import NumberOfItemsSpec
+# from ec4vis.plugins.lattice_space import LatticeParticle, LatticeParticleSpace
+# from ec4vis.plugins.spatiocyte_tools import SpatiocyteLogReader
+
+# from ec4vis.plugins.particle_csv_loader import ParticleSpaceSpec # TODO
+
+def load_particles_from_spatiocyte(filename, index=0, ps=None):
+ if not os.path.isfile(filename):
+ return ps
+
+ try:
+ reader = SpatiocyteLogReader(filename)
+ if ps is None:
+ header = reader.getHeader()
+ col_size = header['aColSize']
+ row_size = header['aRowSize']
+ layer_size = header['aLayerSize']
+ lspecies = header['latticeSpecies']
+ voxel_radius = header['aVoxelRadius']
+ ps = LatticeParticleSpace(col_size, row_size, layer_size,
+ lspecies, voxel_radius)
+ species = reader.skipSpeciesTo(index)
+ molecules = species['Molecules'];
+ #debug("index : %d" % index)
+ for sp in molecules:
+ sid = sp['index']
+ for coord in sp['Coords']:
+ ps.add_particle(LatticeParticle(sid, coord))
+ finally:
+ reader.close()
+ return ps
+
+# class ParticleSpatiocyteLoaderProgressDialog(wx.ProgressDialog):
+
+# def __init__(self, filenames):
+# wx.ProgressDialog.__init__(
+# self, "Loading ...",
+# "File remaining", len(filenames),
+# style=wx.PD_ELAPSED_TIME | wx.PD_REMAINING_TIME | wx.PD_AUTO_HIDE)
+
+# self.filenames = filenames
+# self.index = 0
+
+# def Show(self):
+# for i, filename in enumerate(self.filenames):
+# ps = load_particles_from_spatiocyte(filename, self.index)
+# if not self.Update(i):
+# return None
+# return ps
+
+# class ParticleSpatiocyteLoaderNode(PipelineNode):
+# """Simple Spatiocyte loader.
+# """
+# INPUT_SPEC = [UriSpec]
+# OUTPUT_SPEC = [ParticleSpaceSpec, NumberOfItemsSpec]
+
+# def __init__(self, *args, **kwargs):
+# self._particle_space = None
+# self._uri = None
+# PipelineNode.__init__(self, *args, **kwargs)
+
+# @log_call
+# def internal_update(self):
+# """Reset cached spatiocyte data.
+# """
+# self._particle_space = None
+
+# def load_spatiocyte_file(self, fullpath):
+# rexp = re.compile('(.+)\.dat$')
+# mobj = rexp.match(fullpath)
+# if mobj is None:
+# raise IOError, 'No suitable file.'
+
+# index = 19 #TODO
+# filenames = glob.glob(fullpath)
+# if len(filenames) > 1:
+# dialog = ParticleSpatiocyteLoaderProgressDialog(filenames)
+# dialog.index = index
+# ps = dialog.Show()
+# dialog.Destroy()
+# elif len(filenames) == 1:
+# ps = load_particles_from_spatiocyte(filenames[0],index)
+# else:
+# ps = None
+# return ps
+
+# def fetch_particle_space(self, **kwargs):
+# """Property getter for particle_space
+# """
+# # examine cache
+# uri = self.parent.request_data(UriSpec, **kwargs)
+# if not (self._uri == uri):
+# self._particle_space = None
+# self._uri = uri
+
+# if self._particle_space:
+# pass
+# else: # self._particle_space is None
+# if uri is None:
+# return
+
+# debug('spatiocyte data uri=%s' % uri)
+
+# try:
+# parsed = urlparse(uri)
+# fullpath = parsed.netloc + parsed.path
+# self._particle_space = self.load_spatiocyte_file(fullpath)
+# except IOError, e:
+# warning('Failed to open %s: %s', fullpath, str(e))
+# pass
+
+# # self._particle_space is left None if something wrong in loading data.
+# return self._particle_space
+
+# @log_call
+# def request_data(self, spec, **kwargs):
+# """Provides particle data.
+# """
+# if spec == NumberOfItemsSpec:
+# debug('Serving NumberOfItemsSpec')
+# if self.fetch_particle_space(**kwargs) is None:
+# return 0
+# else:
+# return 1
+# elif spec == ParticleSpaceSpec:
+# debug('Serving ParticleSpaceSpec')
+# # this may be None if datasource is not valid.
+# ps = self.fetch_particle_space(**kwargs)
+# print ps.list_particles()
+# return ps
+# return None
+
+
+# register_pipeline_node(ParticleSpatiocyteLoaderNode)
+
+
+# if __name__=='__main__':
+# # TBD
+# from doctest import testmod, ELLIPSIS
+# testmod(optionflags = ELLIPSIS)
diff --git a/python/lib/ecell4/util/legacy/sbml_exporter.py b/python/lib/ecell4/util/legacy/sbml_exporter.py
new file mode 100644
index 0000000..e1aecb3
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/sbml_exporter.py
@@ -0,0 +1,140 @@
+
+import sys
+import os.path
+from libsbml import *
+import ecell4.core as core
+import ecell4.util.legacy.species
+
+Level = 2
+Version = 4
+
+def convert2SBML(nw_model, sp_attrs, fname):
+ level = 2
+ version = 4
+ sbmlDoc = SBMLDocument(level, version)
+ if not isinstance(nw_model, core.NetworkModel):
+ return
+
+ # Model {{{
+ model = sbmlDoc.createModel()
+ model.setId("E-Cell4_Model") # XXX
+ # }}}
+
+ # Define Units {{{
+ unitdef = model.createUnitDefinition()
+ unitdef.setId("per_second")
+ # }}}
+
+ # Compartment {{{
+ compName = "cytosol"
+ comp = model.createCompartment()
+ comp.setId(compName)
+ comp.setSize(1.0) # XXX
+ # }}}
+
+ # Draw Species {{{
+ # first, seed species
+ all_species = dict()
+ sp_index = 0
+ # Distribute IDs for each species
+ #import ipdb; ipdb.set_trace()
+ for (sp, attr) in sp_attrs:
+ ast = ASTNode(AST_NAME)
+ ast.setName(str(sp))
+ all_species[ str(sp) ] = ("sp{}".format(sp_index), attr, ast)
+ sp_index += 1
+ #import ipdb; ipdb.set_trace()
+ for sp in nw_model.list_species():
+ if not all_species.has_key( sp.name() ):
+ ast = ASTNode(AST_NAME)
+ ast.setName( sp.name() )
+ all_species[ sp.name() ] = ("sp{}".format(sp_index), 0, ast)
+ sp_index += 1
+ # Add to SBML model object
+ for (sp, (sp_id, attr, ast) ) in all_species.items():
+ sbml_sp = model.createSpecies()
+ sbml_sp.setId(sp_id)
+ sbml_sp.setName(str(sp))
+ if isinstance(attr, (int, long, float, complex)):
+ sbml_sp.setInitialAmount(attr)
+ sbml_sp.setCompartment(compName)
+ #}}}
+
+ # Draw Reactions {{{
+ astCytosol = ASTNode(AST_NAME)
+ astCytosol.setName("cytosol");
+ r_index = 0
+ for rr in nw_model.reaction_rules():
+ sbml_reaction = model.createReaction()
+ sbml_reaction.setId("r{}".format(r_index))
+ kl = sbml_reaction.createKineticLaw()
+
+ # Kinetic Parameter
+ astKon = ASTNode(AST_NAME)
+ astKon.setName("k{}".format(r_index))
+
+ multiple_factors = []
+ multiple_factors.append( astCytosol.deepCopy() )
+ multiple_factors.append(astKon)
+ for reactant in rr.reactants():
+ sbml_spr = sbml_reaction.createReactant()
+ (sbml_spid, attr, ast) = all_species[ reactant.name()]
+ #sbml_spr.setSpecies( all_species[ reactant.name() ][0] )
+ sbml_spr.setSpecies( sbml_spid)
+ multiple_factors.append( ast.deepCopy() )
+ for product in rr.products():
+ sbml_spr = sbml_reaction.createProduct()
+ (sbml_spid, attr, ast) = all_species[ product.name() ]
+ sbml_spr.setSpecies( sbml_spid)
+ # Build Tree
+ #asttimes = ASTNode(AST_TIMES)
+ '''
+ if 2 < len(multiple_factors):
+ current_node = ASTNode(AST_TIMES)
+ current_node.addChild( multiple_factors.pop(0))
+ kl.setMath(current_node)
+ while 0 < len(multiple_factors):
+ if len(multiple_factors) == 1:
+ current_node.addChild(multiple_factors.pop(0))
+ elif 1 < len(multiple_factors):
+ new_node = ASTNode(AST_TIMES)
+ new_node.addChild(multiple_factors.pop(0))
+ current_node.addChild(new_node)
+ current_node = new_node
+ '''
+ import ipdb;ipdb.set_trace()
+ ast2 = ASTNode(AST_TIMES)
+ ast2.addChild(astKon)
+ if len( rr.reactants() ) == 1:
+ # 1 molecule reaction
+ (sbml_spid, attr, ast_reactant) = all_species[rr.reactants()[0].name()]
+ ast2.addChild( ast_reactant.deepCopy())
+
+ elif len( rr.reactants() ) == 2:
+ (sbml_spid0, attr0, ast_reactant0) = all_species[rr.reactants()[0].name()]
+ (sbml_spid1, attr1, ast_reactant1) = all_species[rr.reactants()[1].name()]
+ # 2 molecule reaction
+ ast3 = ASTNode(AST_TIMES)
+ ast3.addChild( ast_reactant0.deepCopy() )
+ ast3.addChild( ast_reactant1.deepCopy() )
+ ast2.addChild(ast3)
+ else:
+ raise RuntimeError("substances are too many.")
+ ast1 = ASTNode(AST_TIMES)
+ ast1.addChild(astCytosol)
+ ast1.addChild(ast2)
+ kl.setMath(ast1)
+ r_index += 1
+ # }}}
+ writeSBML(sbmlDoc, fname)
+ return
+
+
+#sbmlDoc = convert2SBML()
+#SBMLok = sbmlDoc.checkInternalConsistency();
+'''
+if SBMLok == 0:
+ print "success"
+else:
+ print "fail"
+'''
diff --git a/python/lib/ecell4/util/legacy/spatiocyte_tools.py b/python/lib/ecell4/util/legacy/spatiocyte_tools.py
new file mode 100644
index 0000000..01ec29f
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/spatiocyte_tools.py
@@ -0,0 +1,396 @@
+# coding; utf-8
+#
+# from ecell3-spatiocyte/SpatiocyteStepper.cpp
+#
+
+from math import sqrt
+import struct
+
+HCP_LATTICE = 0
+CUBIC_LATTICE = 1
+NVR = 0.5# the Normalized Voxel Radius
+HCPl = NVR / sqrt(2)
+HCPx = NVR * sqrt(8.0/3)
+HCPy = NVR * sqrt(3)
+
+latticeType = HCP_LATTICE
+
+def coord2point(coord, row_size, layer_size):
+ """
+ input : coord, row_size, layer_size
+ output: a tuple (x, y, z)
+ """
+ (grow, glayer, gcol) = coord2global(coord, row_size, layer_size)
+ if latticeType == HCP_LATTICE:
+ y = (gcol % 2) * HCPl + HCPy * glayer
+ z = grow * 2 * NVR + ((glayer + gcol) % 2) * NVR
+ x = gcol * HCPx
+ elif latticeType == CUBIC_LATTICE:
+ y = glayer * 2 * NVR
+ z = grow * 2 * NVR
+ x = gcol * 2 * NVR
+ else:
+ return
+ point = (x, y, z)
+ return point
+
+def coord2global(coord, row_size, layer_size):
+ """
+ input : coord, row_size, layer_size
+ output: a tuple (grow, glayer, gcol)
+ """
+ gcol = coord / (row_size * layer_size)
+ glayer = (coord % (row_size * layer_size)) / row_size
+ grow = (coord % (row_size * layer_size)) % row_size
+ point = (grow, glayer, gcol)
+ return point
+
+class SpatiocyteLogReader:
+
+ def __init__(self, logfile):
+ self.logfile = open(logfile, 'rb')
+ self.readInitialization()
+ self.readCompVacant()
+ self.headerSeek = self.tell()
+ self.logfile.seek(0,2)
+ self.footerSeek = self.tell()
+ self.logfile.seek(self.headerSeek)
+
+ def close(self):
+ self.logfile.close()
+
+ def tell(self):
+ return self.logfile.tell()
+
+ def isEnd(self):
+ return self.tell() == self.footerSeek
+
+ def readInitialization(self):
+ '''
+ corresponding to VisualizationLogProcess::initializeLog()
+ '''
+ self.readHeader()
+ self.readLatticeSpecies()
+ #self.readPolymerSpecies()
+ #self.readOffLatticeSpecies()
+
+
+ def readHeader(self):
+ data = {}
+ data['aLatticeType'] = struct.unpack('<I', self.logfile.read(4))[0]
+ data['theMeanCount'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['aStartCoord'] = struct.unpack('I', self.logfile.read(4))[0]
+
+ data['aRowSize'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['aLayerSize'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['aColSize'] = struct.unpack('I', self.logfile.read(4))[0]
+
+ data['aRealRowSize'] = struct.unpack('d', self.logfile.read(8))[0]
+ data['aRealLayerSize'] = struct.unpack('d', self.logfile.read(8))[0]
+ data['aRealColSize'] = struct.unpack('d', self.logfile.read(8))[0]
+
+ data['theLatticeSpSize'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['thePolymerSize'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['aResersvedSize'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['theOffLatticeSpSize'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['theLogMarker'] = struct.unpack('I', self.logfile.read(4))[0]
+ data['aVoxelRadius'] = struct.unpack('d', self.logfile.read(8))[0]
+ '''
+ header_format = '<IIIIIIdddIIIIId'
+ header_titles = ['aLatticeType', 'theMeanCount', 'aStartCoord',
+ 'aRowSize', 'aLayerSize', 'aColSize', 'aRealRowSize',
+ 'aRealLayerSize', 'aRealColSize', 'theLatticeSpSize',
+ 'thePolymerSize', 'aResersvedSize', 'theOffLatticeSpSize',
+ 'theLogMarker', 'aVoxelRadius']
+ data = struct.unpack(header_format,f.read(4*19))
+ '''
+ self.header = data
+
+ def getHeader(self):
+ return self.header
+
+
+ def readLatticeSpecies(self):
+ species = []
+
+ for i in range(self.header['theLatticeSpSize']):
+ aStringSize = struct.unpack('I', self.logfile.read(4))[0]
+ aString = struct.unpack(str(aStringSize) + 's',
+ self.logfile.read(aStringSize))[0]
+ aRadius = struct.unpack('d', self.logfile.read(8))[0]
+ print (aString, aRadius)
+ species.append((aString, aRadius))
+
+ self.header['latticeSpecies'] = species
+
+
+ def readPolymerSpecies(self):
+ species = []
+
+ for i in range(self.header['thePolymerSize']):
+ aRadius = struct.unpack('d', self.logfile.read(8))[0]
+ species.append(aRadius)
+
+ self.header['polymerSpecies'] = species
+
+
+ def readOffLatticeSpecies(self):
+ species = []
+ for i in range(self.header['theOffLatticeSpSize']):
+ aStringSize = struct.unpack('I', self.logfile.read(4)[0])
+ aString = struct.unpack(str(aStringSize) + 's',
+ self.logfile.read(aStringSize))[0]
+ aRadius = struct.unpack('d', logfile.read(8))[0]
+ species.append((aString, aRadius))
+
+ self.header['offLatticeSpecies'] = species
+
+
+ def readCompVacant(self):
+ '''
+ corresponding to VisualizationLogProces::logCompVacant()
+ '''
+ data = {}
+
+ aCurrentTime = struct.unpack('d', self.logfile.read(8))[0]
+ i = 0
+ data['Coords'] = {}
+ for index in range(self.header['theLatticeSpSize']+1):
+ i = struct.unpack('I', self.logfile.read(4))[0]
+ if i == self.header['theLogMarker']:
+ break
+ aSize = struct.unpack('i', self.logfile.read(4))[0]
+ data['Coords'][i] = []
+ for j in range(aSize):
+ aCoord = struct.unpack('I', self.logfile.read(4))
+ data['Coords'][i].append(aCoord)
+ data['Points'] = {}
+ for index in range(self.header['theOffLatticeSpSize']+1):
+ i = struct.unpack('I', self.logfile.read(4))[0]
+ if i == self.header['theLogMarker']:
+ break
+ aSize = struct.unpack('i', self.logfile.read(4))[0]
+ data['Points'][i] = []
+ for j in range(aSize):
+ (x, y, z) = struct.unpack('ddd', self.logfile.read(8*3))
+ data['Points'][i].append({'x':x, 'y':y, 'z':z})
+
+ self.header['compVacant'] = data
+
+
+ def readSpecies(self):
+ '''
+ corresponding to VisualizationLogProcess::logSpecies()
+ '''
+ data = {}
+
+ aCurrentTime = struct.unpack('d', self.logfile.read(8))[0]
+ data['aCurrentTime'] = aCurrentTime
+
+ data['Molecules'] = []
+ for i in range(self.header['theLatticeSpSize']):
+ molecules = self.readMolecules()
+ data['Molecules'].append(molecules)
+
+ data['SourceMolecules'] = []
+ for i in range(self.header['thePolymerSize']):
+ molecules = self.readSourceMolecules()
+ data['SourceMolecules'].append(molecules)
+
+ data['TargetMolecules'] = []
+ for i in range(self.header['thePolymerSize']):
+ molecules = self.readTargetMolecules()
+ data['TargetMolecules'].append(molecules)
+
+ data['SharedMolecules'] = []
+ for i in range(self.header['thePolymerSize']):
+ molecule = self.readSharedMolecules()
+ data['SharedMolecules'].append(molecule)
+
+ theLogMarker0 = struct.unpack('I', self.logfile.read(4))[0]
+ if theLogMarker0 != self.header['theLogMarker']:
+ print '[ERROR]\tthe log marker is different!'
+ sys.exit()
+
+ data['Polymers'] = []
+ for i in range(self.header['thePolymerSize']):
+ polymer = self.readPolymers()
+ data['Polymers'].append(polymer)
+
+ data['OffLattice'] = []
+ for i in range(self.header['theOffLatticeSpSize']):
+ offLattice = self.readOffLattice()
+ data['OffLattice'].append(offLattice)
+
+ theLogMarker1 = struct.unpack('I', self.logfile.read(4))[0]
+ if theLogMarker1 != self.header['theLogMarker']:
+ print '[ERROR]\tthe log marker is different!'
+ sys.exit()
+
+ return data
+
+
+ def skipSpecies(self):
+
+ self.logfile.seek(8,1)
+
+ for i in range(self.header['theLatticeSpSize']):
+ self.skipMolecules()
+
+ for i in range(self.header['thePolymerSize']):
+ self.skipSourceMolecules()
+
+ for i in range(self.header['thePolymerSize']):
+ self.skipTargetMolecules()
+
+ for i in range(self.header['thePolymerSize']):
+ self.skipSharedMolecules()
+
+ theLogMarker0 = struct.unpack('I', self.logfile.read(4))[0]
+ if theLogMarker0 != self.header['theLogMarker']:
+ print '[ERROR]\tthe log marker is different!'
+ sys.exit()
+
+ for i in range(self.header['thePolymerSize']):
+ polymer = self.skipPolymers()
+
+ for i in range(self.header['theOffLatticeSpSize']):
+ offLattice = self.skipOffLattice()
+
+
+ theLogMarker1 = struct.unpack('I', self.logfile.read(4))[0]
+ if theLogMarker1 != self.header['theLogMarker']:
+ print '[ERROR]\tthe log marker is different!'
+ sys.exit()
+
+ def skipSpeciesTo(self, index):
+ currentSeek = self.tell()
+ self.logfile.seek(self.headerSeek)
+
+ for i in range(index):
+ self.skipSpecies()
+ if self.isEnd():
+ self.logfile.seek(currentSeek)
+ print index," is out of bound."
+ return
+
+ return self.readSpecies()
+
+
+ def readMolecules(self):
+ '''
+ read aSpecies->getCoord(i) i(0:aSpecies->size())
+ '''
+ molecules = {}
+ (index, size) = struct.unpack('ii', self.logfile.read(8))
+ molecules['index'] = index
+ molecules['Coords'] = []
+ for i in range(size):
+ aCoord = struct.unpack('I', self.logfile.read(4))[0]
+ molecules['Coords'].append(aCoord)
+ return molecules
+
+
+ def skipMolecules(self):
+ self.logfile.seek(4,1)
+ size = struct.unpack('i', self.logfile.read(4))[0]
+ self.logfile.seek(4*size,1)
+
+
+ def readSourceMolecules(self):
+ '''
+ read aSpecies->getSourceCoords()
+ '''
+ data = {}
+ (aSourceIndex, aSize) = struct.unpack('ii', self.logfile.read(8))
+ data['index'] = aSourceIndex
+ data['Coords'] = []
+ for i in range(aSize):
+ aCoord = struct.unpack('I', self.logfile.read(4))[0]
+ data['Coords'].append(aCoord)
+ return data
+
+
+ def skipSourceMolecules(self):
+ self.logfile.seek(4,1)
+ size = struct.unpack('i', self.logfile.read(4))[0]
+ self.logfile.seek(4*size)
+
+
+ def readTargetMolecules(self):
+ '''
+ read aSpecies->getTargetCoords()
+ '''
+ data = {}
+ (aTargetIndex, aSize) = struct.unpack('ii', self.logfile.read(8))
+ data['index'] = aTargetIndex
+ data['Coords'] = []
+ for i in range(aSize):
+ aCoord = struct.unpack('I', self.logfile.read(4))[0]
+ data['Coords'].append(aCoord)
+ return data
+
+
+ def readTargetMolecules(self):
+ self.logfile.seek(4,1)
+ size = struct.unpack('i', self.logfile.read(4))[0]
+ self.logfile.seek(4*size)
+
+
+ def readSharedMolecules(self):
+ '''
+ read aSpecies->getSharedCoords()
+ '''
+ data = {}
+ (aSharedIndex, aSize) = struct.unpack('ii', self.logfile.read(8))
+ data['index'] = aSharedIndex
+ data['Coords'] = []
+ for i in range(aSize):
+ aCoord = struct.unpack('I', self.logfile.read(4))[0]
+ data['Coords'].append(aCoord)
+ return data
+
+ def skipSharedMolecules(self):
+ self.logfile.seek(4,1)
+ size = struct.unpack('i', self.logfile.read(4))[0]
+ self.logfile.seek(4*size)
+
+
+ def readPolymers(self):
+ '''
+ read aSpecies->getPoint(i) i(0:aSpecies->size())
+ '''
+ data = {}
+ (anIndex, aSize) = struct.unpack('ii', self.logfile.read(8))
+ data['index'] = anIndex
+ data['Points'] = []
+ for i in range(aSize):
+ (x, y, z) = struct.unpack('ddd', self.logfile.read(8*3))
+ data['Points'].append({'x':x, 'y':y, 'z':z})
+ return data
+
+ def skipPolymers(self):
+ self.logfile.seek(4,1)
+ size = struct.unpack('i', self.logfile.read(4))[0]
+ self.logfile.seek(24*size)
+
+
+ def readOffLattice(self):
+ '''
+ read aSpecies->getPoint(i)
+ or aSpecies->getMultiscaleStructurePoint(i) i(0:aSpecies->size())
+ '''
+ data = {}
+ (anIndex, aSize) = struct.unpack('ii', self.logfile.read(8))
+ data['index'] = anIndex
+ data['Points'] = []
+ for i in range(aSize):
+ (x, y, z) = struct.unpack('ddd', self.logfile.read(8*3))
+ data['Points'].append({'x':x, 'y':y, 'z':z})
+ return data
+
+ def skipOffLattice(self):
+ self.logfile.seek(4,1)
+ size = struct.unpack('i', self.logfile.read(4))[0]
+ self.logfile.seek(24*size)
+
diff --git a/python/lib/ecell4/util/legacy/species.py b/python/lib/ecell4/util/legacy/species.py
new file mode 100644
index 0000000..a8d9c72
--- /dev/null
+++ b/python/lib/ecell4/util/legacy/species.py
@@ -0,0 +1,1431 @@
+import copy
+import itertools
+import sys
+
+import options
+
+
+label_subunit = lambda x: "subunit%s" % x
+label_binding = lambda x: "binding%s" % x
+label_domain = lambda x, y: "_%s__%s" % (x, y)
+
+def is_label_domain(key, subunit):
+ header = "_%s__" % subunit
+ return (len(key) > len(header) and key[: len(header)] == header)
+
+class Species(object):
+
+ def __init__(self):
+ self.subunits = []
+
+ self.conditions = None
+
+ def num_bindings(self):
+ labels, n = [], 0
+ for subunit in self.subunits:
+ for mod, (state, binding) in subunit.modifications.items():
+ if binding == "":
+ continue
+ elif binding[0] == "_":
+ if len(binding) != 1:
+ raise RuntimeError, "[%s] not supported yet." % binding
+ n += 1
+ else:
+ labels.append(int(binding))
+ return n + len(set(labels))
+
+ def get_binding_stride(self):
+ retval = 0
+ for subunit in self.subunits:
+ for mod, (state, binding) in subunit.modifications.items():
+ if binding != "" and binding[0] != "_":
+ retval = max(retval, int(binding))
+ return retval
+
+ def update_indices(self):
+ for i, subunit in enumerate(self.subunits):
+ subunit.index = i
+
+ def add_subunit(self, subunit):
+ subunit.index = len(self.subunits)
+ self.subunits.append(subunit)
+
+ def get_subunit_list(self):
+ return self.subunits
+
+ def num_subunits(self, pttrn=None):
+ if pttrn is None:
+ return len(self.subunits)
+
+ retval = 0
+ for su in self.subunits:
+ if su.name == pttrn:
+ retval += 1
+ return retval
+
+ def generate_conditions(self, stride=0):
+ conditions = []
+ for i, subunit in enumerate(self.subunits):
+ conditions.extend(
+ subunit.generate_conditions(label_subunit(stride + i)))
+ conditions.sort(key=lambda x: x.priority)
+ return conditions
+
+ def match(self, sp, contexts=None, stride=None):
+ if contexts is None:
+ contexts = Contexts()
+ contexts.initialize()
+ elif len(contexts) == 0:
+ return contexts
+
+ if stride is None:
+ stride = contexts.num_subunits()
+
+ if self.conditions is None:
+ self.conditions = self.generate_conditions(stride)
+
+ for condition in self.conditions:
+ contexts = condition.match(sp, contexts)
+ if len(contexts) == 0:
+ break
+
+ # conditions = self.generate_conditions(stride)
+
+ # for condition in conditions:
+ # contexts = condition.match(sp, contexts)
+ # if len(contexts) == 0:
+ # break
+
+ contexts.clear_locals()
+ return contexts
+
+ def sort(self):
+ cmpsu = CmpSubunit(self)
+ cmpsu.sort()
+
+ def __str__(self):
+ # self.sort() #XXX: check if it's already sorted or not
+ return ".".join([str(subunit) for subunit in self.subunits])
+
+ def __repr__(self):
+ return '<"%s">' % (str(self))
+
+ def __eq__(self, rhs):
+ if len(self.subunits) != len(rhs.subunits):
+ # quick filtering
+ return False
+ else:
+ return (len(self.match(rhs)) > 0 and len(rhs.match(self)) > 0)
+
+class Subunit(object):
+
+ def __init__(self, name):
+ self.name = name
+ self.modifications = {}
+ self.exclusions = []
+ self.domain_classes = {}
+ self.commutatives = Commutatives()
+
+ self.index = None #XXX
+
+ def get_name(self):
+ return self.name
+
+ def generate_conditions(self, key):
+ conditions = []
+ conditions.append(SubunitContainingCondition(key, self.name))
+ for mod in self.exclusions:
+ conditions.append(
+ ExcludedModificationCondition(key, mod))
+
+ for mod, value in self.domain_classes.items():
+ conditions.append(
+ DomainClassCondition(key, mod, value))
+
+ for value in self.commutatives.as_sets():
+ conditions.append(
+ CommutativeCondition(key, value))
+
+ for mod, (state, binding) in self.modifications.items():
+ conditions.append(
+ ModificationNameCondition(key, mod))
+ conditions.append(
+ ModificationBindingCondition(key, mod, binding))
+ if state != "":
+ conditions.append(
+ ModificationStateCondition(key, mod, state))
+ return conditions
+
+ def add_modification(self, mod, state="", binding=""):
+ if isinstance(binding, str) and len(binding) > 1 and binding[0] == "_":
+ raise RuntimeError, "A binding label [%s] not allowed" % (binding)
+
+ self.modifications[mod] = (state, str(binding))
+
+ def get_modifications_list(self):
+ return self.modifications
+
+ def add_exclusion(self, mod):
+ if not mod in self.exclusions:
+ self.exclusions.append(mod)
+
+ def add_domain_class(self, mod, value):
+ if (not (isinstance(value, list) or isinstance(value, tuple))
+ or len(value) == 0):
+ raise ValueError, "Invalid argument [%s] given." % str(value)
+
+ self.domain_classes[mod] = value
+
+ def set_commutative(self, mods):
+ self.commutatives.set_commutative(*mods)
+
+ def __str__(self):
+ mods1 = ["~%s" % (mod) for mod in self.exclusions]
+
+ mods2, mods3 = [], []
+ for mod, (state, binding) in self.modifications.items():
+ if state == "":
+ if binding != "":
+ mods2.append("%s^%s" % (mod, binding))
+ else:
+ mods2.append(mod)
+ elif binding == "":
+ mods3.append("%s=%s" % (mod, state))
+ else:
+ mods3.append("%s=%s^%s" % (mod, state, binding))
+
+ mods4 = ["%s=[%s]" % (mod, ",".join([str(elem) for elem in value]))
+ for mod, value in self.domain_classes.items()]
+
+ mods5 = ["(%s)" % (",".join(subset))
+ for subset in self.commutatives.as_sets()]
+
+ mods1.sort()
+ mods2.sort()
+ mods3.sort()
+ mods4.sort()
+ mods5.sort()
+
+ labels = ",".join(itertools.chain(mods1, mods2, mods5, mods3, mods4))
+ if labels == "":
+ return self.name
+ else:
+ return "%s(%s)" % (self.name, labels)
+
+ def __repr__(self):
+ return '<"%s">' % (str(self))
+
+class Commutatives(object):
+
+ def __init__(self):
+ self.__indices = {}
+
+ def __len__(self):
+ return len(self.__indices)
+
+ def keys(self):
+ return self.__indices.keys()
+
+ def get_commutatives(self, key1):
+ idx1 = self.__indices.get(key1)
+ if idx1 is None:
+ return []
+ else:
+ return [key2 for key2, idx2 in self.__indices.items()
+ if idx2 == idx1]
+
+ def set_commutative(self, *keys):
+ if len(keys) == 0:
+ return
+
+ collection, newset = [], []
+ for key in keys:
+ if key in self.__indices.keys():
+ collection.append(self.__indices[key])
+ else:
+ newset.append(key)
+
+ if len(collection) == 0:
+ newidx = (max(self.__indices.values()) + 1
+ if len(self.__indices) > 0 else 1)
+ else:
+ newidx = min(collection)
+ for key in self.__indices.keys():
+ if self.__indices[key] in collection:
+ self.__indices[key] = newidx
+
+ for key in newset:
+ self.__indices[key] = newidx
+
+ def is_commutative(self, *keys):
+ if len(keys) < 2:
+ raise RuntimeError, "at least two keys must be given"
+
+ idx1 = self.__indices.get(keys[0])
+ if idx1 is None:
+ # raise RuntimeError, "an invalid key [%s] given" % (keys[0])
+ return False
+
+ for key in keys[1: ]:
+ idx2 = self.__indices.get(key)
+ if idx2 is None:
+ # raise RuntimeError, "an invalid key [%s] given" % (key)
+ return False
+ elif idx2 != idx1:
+ return False
+ return True
+
+ def is_comprised(self, com):
+ if len(com) < len(self):
+ return False
+
+ for subset in self.as_sets():
+ if not com.is_commutative(*subset):
+ return False
+ return True
+
+ def as_sets(self):
+ return commutative_generator(self.__indices)
+
+def commutative_generator(indices):
+ i, done, keys = 0, [], indices.keys()
+
+ for i in range(len(keys)):
+ value = indices[keys[i]]
+ if value in done:
+ continue
+ done.append(value)
+ retval = [key for key in keys[i: ] if indices[key] == value]
+ retval.sort()
+ yield tuple(retval)
+
+def check_connectivity(src, markers=[]):
+ adjacencies = {}
+ tmp = {}
+ for i, su in enumerate(src.subunits):
+ adjacencies[i] = []
+ for mod, (state, binding) in su.modifications.items():
+ if binding == "":
+ continue
+
+ if binding in tmp.keys():
+ if tmp[binding] is None:
+ raise RuntimeError, "[%s] duplicated in [%s:%d]" % (
+ binding, src, src.get_binding_stride())
+
+ adjacencies[i].append(tmp[binding])
+ adjacencies[tmp[binding]].append(i)
+ tmp[binding] = None
+ else:
+ tmp[binding] = i
+ for binding, value in tmp.items():
+ if value is not None:
+ raise RuntimeError, "no target for [%s] in [%s]" % (binding, src)
+
+ L = list(range(len(src.subunits)))
+ Ks = []
+ while len(L) != 0:
+ K = [L.pop()]
+ reconnect(L, K, adjacencies)
+ Ks.append(K)
+
+ if len(Ks) == 0:
+ return (None, [None for _ in markers])
+ elif len(Ks) == 1:
+ return ((src, ), [0 for _ in markers])
+ else:
+ products, correspondence = [], [None for _ in markers]
+ for K in Ks:
+ sp = Species()
+ for i in K:
+ sp.add_subunit(copy.deepcopy(src.subunits[i]))
+ if src.subunits[i].index in markers:
+ correspondence[markers.index(src.subunits[i].index)] = len(products)
+ sp.update_indices()
+ products.append(sp)
+ return (tuple(products), correspondence)
+
+def reconnect(L, K, adjacencies):
+ src = K[-1]
+ for i in adjacencies[src]:
+ if not i in K:
+ if i in L:
+ L.remove(i)
+ K.append(i)
+ reconnect(L, K, adjacencies)
+
+def concatenate_species(*species_list):
+ retval, stride = Species(), 0
+ for sp in species_list:
+ for su in sp.subunits:
+ newsu = Subunit(su.name)
+ for mod in su.exclusions:
+ newsu.add_exclusion(mod)
+ for key, value in su.domain_classes.items():
+ newsu.add_domain_class(key, value)
+ for subset in su.commutatives.as_sets():
+ newsu.set_commutative(subset)
+ for mod, (state, binding) in su.modifications.items():
+ if binding != "" and binding[0] != "_":
+ if not binding.isdigit():
+ raise RuntimeError
+ binding = int(binding) + stride
+ newsu.add_modification(mod, state, binding)
+ retval.add_subunit(newsu)
+ stride += sp.get_binding_stride()
+ retval.update_indices()
+ return retval
+
+class ReactionRule(object):
+
+ def __init__(self, reactants, products, opts=[]):
+ self.__reactants = reactants
+ self.__products = products
+ self.__options = opts
+
+ self.initialize()
+
+ def reactants(self):
+ return copy.deepcopy(self.__reactants)
+
+ def products(self):
+ return copy.deepcopy(self.__products)
+
+ def options(self):
+ # return copy.deepcopy(self.__options)
+ return self.__options
+
+ def num_reactants(self):
+ return len(self.__reactants)
+
+ def num_products(self):
+ return len(self.__products)
+
+ def initialize(self):
+ self.__correspondences = []
+ self.__removed = []
+
+ reactant_subunits = list(itertools.chain(
+ *[sp.subunits for sp in self.__reactants]))
+ product_subunits = list(itertools.chain(
+ *[sp.subunits for sp in self.__products]))
+ num_subunits = len(reactant_subunits)
+
+ for i, su1 in enumerate(product_subunits):
+ for j, su2 in enumerate(reactant_subunits):
+ if (su1.name == su2.name
+ and set(su1.exclusions) == set(su2.exclusions)
+ and set(su1.modifications.keys())
+ == set(su2.modifications.keys())
+ and set(su1.domain_classes.keys())
+ == set(su2.domain_classes.keys())
+ and set(su1.domain_classes.values())
+ == set(su2.domain_classes.values())):
+ if len(self.__correspondences) > i:
+ # raise RuntimeError, "multiple correspondence found [%s]" % su1
+ print "WARN: multiple correspondence found [%s]" % su1
+ elif j in self.__correspondences:
+ print "WARN: multiple correspondence skipped [%s]" % su1
+ else:
+ self.__correspondences.append(j)
+ if len(self.__correspondences) == i:
+ self.__correspondences.append(num_subunits)
+ num_subunits += 1
+
+ for i in range(len(reactant_subunits)):
+ if not i in self.__correspondences:
+ self.__removed.append(i)
+
+ def __generate(self, context, reactants):
+ def serno(idx):
+ value = context.get(label_subunit(idx))
+ if value is None:
+ raise RuntimeError, (
+ "no corresponding subunit found [%s]" % label_subunit(idx))
+
+ i, stride1, stride2 = 0, 0, 0
+ while i < len(self.__reactants):
+ stride1 += len(self.__reactants[i].subunits)
+ if idx < stride1:
+ return value.index + stride2
+ stride2 += len(reactants[i].subunits)
+ i += 1
+
+ raise RuntimeError, (
+ "an invalid subunit given [%s]" % label_subunit(idx))
+
+ reactant_subunits = list(itertools.chain(
+ *[sp.subunits for sp in self.__reactants]))
+ product_subunits = list(itertools.chain(
+ *[sp.subunits for sp in self.__products]))
+ num_subunits = len(reactant_subunits)
+
+ indices = [serno(i) for i in range(num_subunits)]
+
+ if len(indices) != len(set(indices)):
+ return None, None
+
+ retval = concatenate_species(*reactants)
+ cache_binding = {}
+ new_correspondence = []
+
+ for i, subunit in enumerate(product_subunits):
+ correspondence = self.__correspondences[i]
+
+ if correspondence >= len(reactant_subunits):
+ retval.add_subunit(copy.deepcopy(subunit))
+ target = retval.subunits[-1]
+ else:
+ target = retval.subunits[serno(correspondence)]
+ new_correspondence.append(target.index)
+
+ # for mod in subunit.exclusions:
+ # pass
+
+ for mod, (state, binding) in subunit.modifications.items():
+ if correspondence < len(reactant_subunits):
+ if mod == "":
+ raise RuntimeError, "an empty name for modification given."
+ elif mod[0] != "_":
+ label = label_domain(label_subunit(correspondence), mod)
+ elif mod in context.keys():
+ label = mod
+ else:
+ raise RuntimeError, "invalid name [%s] given." % mod
+
+ mod = context.get(label)
+ if mod is None:
+ raise RuntimeError, (
+ "no corresponding context found [%s]" % mod)
+
+ value = target.modifications.get(mod)
+ if value is None:
+ newstate, newbinding = "", ""
+ else:
+ newstate, newbinding = value
+
+ if state == "":
+ pass
+ elif state[0] == "_":
+ if len(state) == 1:
+ pass
+ else:
+ newstate = context[state]
+ else:
+ newstate = state
+
+ if binding == "":
+ newbinding = ""
+ elif binding[0] == "_":
+ if len(binding) == 1:
+ pass
+ else:
+ newbinding = context[binding] #XXX this seems problematic
+ else:
+ stride = 0
+ for j, product in enumerate(self.__products):
+ stride += len(product.subunits)
+ if stride > i:
+ label = int(binding) * len(self.__products) + j
+ break
+
+ if label in cache_binding.keys():
+ newbinding = cache_binding[label]
+ else:
+ newbinding = str(retval.get_binding_stride() + 1)
+ cache_binding[label] = newbinding
+
+ target.add_modification(mod, newstate, newbinding)
+
+ removed = [serno(i) for i in self.__removed]
+ removed.sort()
+ for i in reversed(removed):
+ su = retval.subunits.pop(i)
+ # retval.update_indices()
+
+ markers, stride = [], 0
+ for sp in self.__products:
+ markers.append(new_correspondence[stride])
+ stride += len(sp.subunits)
+
+ return check_connectivity(retval, markers)
+
+ def check_options(self, reactants, products, context, corresp=None):
+ for opt in self.__options:
+ if isinstance(opt, options.Option):
+ if not opt.check(reactants, products, context, corresp):
+ return opt.get(reactants, products, context, corresp)
+ else:
+ return opt
+ return 0.0 # default
+
+ def match(self, *reactants):
+ contexts = None
+ if len(self.__reactants) != len(reactants):
+ return contexts
+
+ for sp1, sp2 in zip(self.__reactants, reactants):
+ contexts = sp1.match(sp2, contexts)
+ return contexts
+
+ def match_partial(self, idx, sp, contexts=None):
+ if idx < 0 or idx >= len(self.__reactants):
+ raise RuntimeError, "invalid index [%d] given." % (idx)
+
+ if idx == 0:
+ stride = 0
+ else:
+ stride = sum([
+ self.__reactants[i].num_subunits() for i in range(idx)])
+
+ return self.__reactants[idx].match(sp, contexts, stride)
+
+ def generate(self, reactants, contexts=None):
+ if type(reactants) not in (list, tuple):
+ # just for the safety. remove this later
+ raise RuntimeError, "invalid argument [%s] given." % (
+ str(reactants))
+
+ if contexts is None:
+ contexts = self.match(*reactants)
+
+ if contexts is None or len(contexts) == 0:
+ return []
+ # elif len(self.__products) == 0:
+ # return [()]
+
+ retval = []
+ for context in contexts:
+ products, corresp = self.__generate(context, reactants)
+ if products is None:
+ continue
+
+ if len(self.__options) > 0:
+ opt = self.check_options(reactants, products, context, corresp)
+ if opt is not None:
+ reaction = (copy.deepcopy(reactants), products, opt)
+ retval.append(reaction)
+ else:
+ reaction = (copy.deepcopy(reactants), products, None)
+ retval.append(reaction)
+ return retval
+
+ def __str__(self):
+ return "%s>%s" % (
+ "+".join([str(sp) for sp in self.__reactants]),
+ "+".join([str(sp) for sp in self.__products]))
+
+ def is_degradation(self):
+ return len(self.__products) == 0
+
+ def is_synthesis(self):
+ return len(self.__reactants) == 0
+
+class Condition(object):
+
+ def __init__(self):
+ self.priority = 0
+
+ def match(self, sp, contexts):
+ return None
+
+class DomainClassCondition(Condition):
+
+ def __init__(self, key, name, values):
+ Condition.__init__(self)
+
+ self.key_subunit = key
+ self.name = name
+
+ self.size_values = len(values)
+ self.named, self.unnamed = [], []
+ for value in values:
+ if value[0] == "_":
+ if len(value) > 1:
+ if value in self.unnamed:
+ raise RuntimeError, "key [%s] is not unique." % value
+ self.unnamed.append(value)
+ else:
+ self.named.append(value)
+
+ def predicator(self, subunit, name):
+ values = subunit.domain_classes.get(self.name)
+ return (values is not None) and (name in values)
+
+ def generator(self, subunit):
+ values = subunit.domain_classes.get(self.name)
+ if values is None or len(values) < self.size_values:
+ return None
+
+ values = set(values)
+ for value in self.named:
+ if value not in values:
+ return None
+ else:
+ values.remove(value)
+
+ return list(itertools.permutations(values, self.size_unnamed))
+
+ def match(self, sp, contexts):
+ if (self.name == "" or
+ (self.name[0] == "_" and not contexts.has_key(self.name))):
+ raise RuntimeError, "[%s] not defined." % self.name
+
+ retval = contexts
+
+ unnamed = copy.copy(self.unnamed)
+ for key in self.unnamed:
+ if contexts.has_key(key):
+ # raise RuntimeError, "key [%s] already assigned" % key
+ unnamed.remove(key)
+ retval = retval.filter2(self.predicator, self.key_subunit, key)
+ self.size_unnamed = len(unnamed) # this must be immutable in generator
+
+ retval = retval.product_any(
+ self.generator, self.key_subunit, unnamed)
+ return retval
+
+class CommutativeCondition(Condition):
+
+ def __init__(self, key, doms):
+ Condition.__init__(self)
+
+ self.key_subunit = key
+ self.doms = doms
+
+ for dom in doms:
+ if dom[0] == "_":
+ raise RuntimeError, (
+ "a commutative definition for [%s] not allowed" % (dom))
+
+ def predicator(self, subunit):
+ # for dom in self.doms:
+ # if dom not in subunit.commutatives.keys():
+ # return False
+ return subunit.commutatives.is_commutative(*self.doms)
+
+ def match(self, sp, contexts):
+ return contexts.filter1(self.predicator, self.key_subunit)
+
+class ModificationNameCondition(Condition):
+
+ def __init__(self, key, mod):
+ Condition.__init__(self)
+
+ self.key_subunit = key
+ self.mod = mod
+
+ def generator(self, subunit):
+ value = subunit.modifications.get(self.mod)
+ if value is None:
+ value = subunit.domain_classes.get(self.mod)
+ if value is None:
+ return []
+ else:
+ return list(value)
+ elif self.mod in subunit.commutatives.keys():
+ return subunit.commutatives.get_commutatives(self.mod)
+ else:
+ return [self.mod]
+
+ def match(self, sp, contexts):
+ if self.mod == "":
+ raise RuntimeError, "an empty name for modification given."
+ elif self.mod[0] == "_" and not contexts.has_key(self.mod):
+ raise RuntimeError, "[%s] not defined." % self.mod
+
+ if self.mod[0] != "_":
+ label_key = label_domain(self.key_subunit, self.mod)
+
+ retval = contexts.product2(
+ self.generator, self.key_subunit, label_key)
+ if retval is None or len(retval) == 0:
+ return retval
+
+ keys = [key for key in retval.keys()
+ if is_label_domain(key, self.key_subunit) and key != label_key]
+ if len(keys) > 0:
+ return retval.filter_unique(label_key, keys) #XXX: an irregular use of Contexts
+ else:
+ return retval
+ elif contexts.has_key(self.mod):
+ return contexts
+ else:
+ raise RuntimeError, "invalid name [%s] given." % self.mod
+
+class SubunitContainingCondition(Condition):
+
+ def __init__(self, key, name):
+ Condition.__init__(self)
+ self.key_subunit = key
+ self.name = name
+
+ def predicator(self, subunit, name):
+ return (subunit.name == name)
+
+ def modifier(self, subunit):
+ return subunit.name
+
+ def match(self, sp, contexts):
+ if self.name[0] == "_":
+ pttrn = copy.copy(sp.subunits)
+ retval = contexts.product(self.key_subunit, pttrn)
+ if len(self.name) == 1 or len(pttrn) == 0:
+ return retval
+ elif contexts.has_key(self.name):
+ return retval.filter2(self.predicator, self.key_subunit, self.name)
+ else:
+ return retval.update(self.modifier, self.key_subunit, self.name)
+ else:
+ pttrn = [subunit for subunit in sp.subunits
+ if subunit.name == self.name]
+ return contexts.product(self.key_subunit, pttrn)
+
+class ModificationStateCondition(Condition):
+
+ def __init__(self, key, mod, state):
+ Condition.__init__(self)
+ self.key_subunit = key
+ self.mod = mod
+ self.state = state
+
+ def predicator1(self, subunit, mod):
+ value = subunit.modifications.get(mod)
+ return (value is not None and value[0] == self.state)
+
+ def predicator2(self, subunit, mod):
+ value = subunit.modifications.get(mod)
+ return value is not None
+
+ def predicator3(self, subunit, mod, state):
+ value = subunit.modifications.get(mod)
+ return value[0] == state
+
+ def modifier(self, subunit, mod):
+ return subunit.modifications.get(mod)[0]
+
+ def match(self, sp, contexts):
+ if self.mod == "":
+ raise RuntimeError, "an empty name for modification given."
+ elif self.mod[0] != "_":
+ label = label_domain(self.key_subunit, self.mod)
+ elif contexts.has_key(self.mod):
+ label = self.mod
+ else:
+ raise RuntimeError, "invalid name [%s] given." % self.mod
+
+ if self.state[0] != "_":
+ return contexts.filter2(
+ self.predicator1, self.key_subunit, label)
+ elif len(self.state) == 1: # self.state == "_"
+ return contexts.filter2(
+ self.predicator2, self.key_subunit, label)
+ elif contexts.has_key(self.state):
+ return contexts.filter3(
+ self.predicator3, self.key_subunit, label, self.state)
+ else:
+ return contexts.update2(
+ self.modifier, self.key_subunit, label, self.state)
+
+class ModificationBindingCondition(Condition):
+
+ def __init__(self, key, mod, binding):
+ Condition.__init__(self)
+ self.key_subunit = key
+ self.mod = mod
+ self.binding = binding
+
+ if self.binding == "":
+ self.key_binding = ""
+ elif self.binding[0] == "_":
+ self.key_binding = self.binding
+ else:
+ self.key_binding = label_binding(self.binding)
+
+ def predicator1(self, subunit, mod):
+ check_binding = (
+ (lambda x: x != "") if self.binding == "_" else
+ (lambda x: x == ""))
+ value = subunit.modifications.get(mod)
+ return (value is not None and check_binding(value[1]))
+
+ def predicator2(self, subunit, mod, target):
+ value = subunit.modifications.get(mod)
+ return (value is not None and value[1] == target)
+
+ def modifier1(self, subunit, mod):
+ value = subunit.modifications.get(mod)
+ if (value is not None and value[1] != ""):
+ return value[1]
+ else:
+ return None
+
+ def modifier2(self, subunit, mod):
+ value = subunit.modifications.get(mod)
+ if (value is not None and value[1] != ""):
+ return value[1]
+ else:
+ return None
+
+ def match(self, sp, contexts):
+ if self.mod == "":
+ raise RuntimeError, "an empty name for modification given."
+ elif self.mod[0] != "_":
+ label = label_domain(self.key_subunit, self.mod)
+ elif contexts.has_key(self.mod):
+ label = self.mod
+ else:
+ raise RuntimeError, "invalid name [%s] given." % self.mod
+
+ if self.binding == "_" or self.binding == "":
+ return contexts.filter2(
+ self.predicator1, self.key_subunit, label)
+ elif contexts.has_key(self.key_binding):
+ return contexts.filter3(
+ self.predicator2, self.key_subunit, label, self.key_binding)
+ else:
+ return contexts.update2(
+ self.modifier1, self.key_subunit, label, self.key_binding)
+
+class ExcludedModificationCondition(Condition):
+
+ def __init__(self, key, mod):
+ Condition.__init__(self)
+ self.key_subunit = key
+ self.mod = mod
+
+ def predicator(self, subunit):
+ if subunit.modifications.get(self.mod) is not None:
+ return False
+ else:
+ return (subunit.domain_classes.get(self.mod) is None)
+
+ def match(self, sp, contexts):
+ return contexts.filter1(self.predicator, self.key_subunit)
+
+class Contexts(object):
+
+ def __init__(self):
+ self.__data = []
+ self.__keys = None
+
+ def __iter__(self):
+ return iter(self.__data)
+
+ def __len__(self):
+ return len(self.__data)
+
+ def __str__(self):
+ return str(self.__data)
+
+ def initialize(self):
+ if self.__keys is not None:
+ raise RuntimeError, "initialized called twice."
+
+ self.__keys = []
+ self.__data = [{}]
+
+ def clear_locals(self):
+ if self.__keys is None:
+ return
+
+ for i, key in reversed(zip(range(len(self.__keys)), self.__keys)):
+ if key[0] != "_" and (len(key) > 7 and key[: 7] != "subunit"):
+ for data in self.__data:
+ del data[key]
+ self.__keys.pop(i)
+
+ def _append(self, value):
+ if not isinstance(value, dict):
+ raise RuntimeError
+
+ if self.__keys is None:
+ self.__keys = value.keys()
+ else:
+ if len(value) != len(self.__keys):
+ raise RuntimeError, "invalid keys [%s] given." % (value.keys())
+ for key in value.keys():
+ if not key in self.__keys:
+ raise RuntimeError, "invalid key [%s] found." % (key)
+
+ self.__data.append(value)
+
+ def has_key(self, key):
+ return (key in self.__keys)
+
+ def keys(self):
+ return copy.copy(self.__keys)
+
+ def __str__(self):
+ return str(self.__data)
+
+ def num_subunits(self):
+ indices = [
+ int(key[7: ]) for key in self.__keys if key[: 7] == "subunit"]
+ if len(indices) == 0:
+ return 0
+ else:
+ return max(indices) + 1
+ # return len([key for key in self.__keys if key[: 7] == "subunit"])
+
+ def product(self, key, values):
+ """key is always a subunit."""
+ if self.has_key(key):
+ raise RuntimeError, "key [%s] already exists." % (key)
+
+ retval = Contexts()
+ for context in self.__data:
+ for value in values:
+ newcontext = copy.copy(context)
+ newcontext[key] = value
+ retval._append(newcontext)
+ return retval
+
+ def product2(self, generator, key1, key2):
+ """key1 is always a subunit."""
+ if self.has_key(key2):
+ raise RuntimeError, "key [%s] already exists." % (key2)
+ elif not self.has_key(key1):
+ raise RuntimeError, "invalid key [%s] found." % (key1)
+
+ retval = Contexts()
+ for context in self.__data:
+ values = generator(context[key1])
+ for value in values:
+ if value is None:
+ continue
+ newcontext = copy.copy(context)
+ newcontext[key2] = value
+ retval._append(newcontext)
+ return retval
+
+ def product_any(self, generator, key, newkeys):
+ if not self.has_key(key):
+ raise RuntimeError, "invalid key [%s] given." % (key)
+ elif any([self.has_key(elem) for elem in newkeys]):
+ raise RuntimeError, "key [%s] already exists." % str(newkeys)
+
+ retval = Contexts()
+ for context in self.__data:
+ subsets = generator(context[key])
+ if subsets is None:
+ continue
+ for values in subsets:
+ if values is None or len(values) != len(newkeys):
+ raise RuntimeError, "invalid return value [%s]" % str(values)
+ newcontext = copy.copy(context)
+ for newkey, value in zip(newkeys, values):
+ newcontext[newkey] = value
+ retval._append(newcontext)
+ return retval
+
+ def filter1(self, predicator, key1):
+ """key1 is always a subunit."""
+ if not self.has_key(key1):
+ raise RuntimeError, "invalid key [%s] found." % (key1)
+
+ retval = Contexts()
+ for context in self.__data:
+ if predicator(context[key1]):
+ retval._append(context)
+ return retval
+
+ def filter2(self, predicator, key1, key2):
+ """key1 always indicates a subunit, but key2 doesn't."""
+ if not self.has_key(key1):
+ raise RuntimeError, "invalid key [%s] found." % (key1)
+ if not self.has_key(key2):
+ raise RuntimeError, "invalid key [%s] found." % (key2)
+
+ retval = Contexts()
+ for context in self.__data:
+ if predicator(context[key1], context[key2]):
+ retval._append(context)
+ return retval
+
+ def filter3(self, predicator, key1, key2, key3):
+ """key1 always indicates a subunit, but key2 doesn't."""
+ if not self.has_key(key1):
+ raise RuntimeError, "invalid key [%s] found." % (key1)
+ if not self.has_key(key2):
+ raise RuntimeError, "invalid key [%s] found." % (key2)
+ if not self.has_key(key3):
+ raise RuntimeError, "invalid key [%s] found." % (key3)
+
+ retval = Contexts()
+ for context in self.__data:
+ if predicator(context[key1], context[key2], context[key3]):
+ retval._append(context)
+ return retval
+
+ def filter_unique(self, newkey, keys):
+ #XXX: an irregular use of Contexts
+
+ if not self.has_key(newkey):
+ raise RuntimeError, "invalid key [%s] found." % (newkey)
+ for key in keys:
+ if not self.has_key(key):
+ raise RuntimeError, "invalid key [%s] found." % (key)
+
+ retval = Contexts()
+ for context in self.__data:
+ newvalue = context[newkey]
+ if all([context[key] != newvalue for key in keys]):
+ retval._append(context)
+ return retval
+
+ def update(self, modifier, key1, key2):
+ """key1 always indicates a subunit, but key2 doesn't."""
+ return self.product2(lambda su: [modifier(su)], key1, key2)
+
+ def update2(self, modifier, key1, key2, key3):
+ if not self.has_key(key1):
+ raise RuntimeError, "invalid key [%s] found." % (key1)
+ if not self.has_key(key2):
+ raise RuntimeError, "invalid key [%s] found." % (key2)
+ if self.has_key(key3):
+ raise RuntimeError, "key [%s] already exists." % (key3)
+
+ retval = Contexts()
+ for context in self.__data:
+ value = modifier(context[key1], context[key2])
+ if value is not None:
+ newcontext = copy.copy(context)
+ newcontext[key3] = value
+ retval._append(newcontext)
+ return retval
+
+class CmpSubunit:
+
+ def __init__(self, sp):
+ self.__species = sp
+
+ self.initialize()
+
+ def initialize(self):
+ self.__species.update_indices()
+ self.__subunits = copy.deepcopy(self.__species.subunits)
+
+ self.__bindings = {}
+ for i, su in enumerate(self.__subunits):
+ for mod, (state, binding) in su.modifications.items():
+ if binding == "":
+ continue
+ elif binding[0] == "_":
+ continue
+
+ if not binding in self.__bindings.keys():
+ self.__bindings[binding] = [(i, mod)]
+ elif len(self.__bindings[binding]) == 1:
+ self.__bindings[binding].append((i, mod))
+ else:
+ raise RuntimeError, "an invalid bindig found. [%s]" % (binding)
+
+ def sort_recurse(self, idx, stride):
+ su = self.__species.subunits[idx]
+ if su.index < 0:
+ su.index = stride
+ stride += 1
+ else:
+ return stride
+
+ mods = su.modifications.keys()
+ for mod in sorted(mods):
+ state, binding = su.modifications[mod]
+ if binding != "" and binding[0] != "_":
+ pair = self.__bindings[binding]
+ tgt_idx, tgt_mod = pair[0] if pair[1][0] == idx else pair[1]
+ stride = self.sort_recurse(tgt_idx, stride)
+ return stride
+
+ def sort(self):
+ """only available for a connected graph"""
+ self.__species.subunits.sort(cmp=self)
+ self.initialize()
+
+ for su in self.__species.subunits:
+ su.index = -1
+
+ self.sort_recurse(0, 0)
+ self.__species.subunits.sort(key=lambda su: su.index)
+ self.__species.update_indices()
+
+ stride, newbindings = 1, {}
+ for su in self.__species.subunits:
+ mods = su.modifications.keys()
+ for mod in sorted(mods):
+ state, binding = su.modifications[mod]
+ if binding == "" or binding[0] == "_":
+ continue
+
+ newbinding = newbindings.get(binding)
+
+ #XXX: updating subunits through the reference)
+ if newbinding is None:
+ su.modifications[mod] = (state, str(stride))
+ newbindings[binding] = str(stride)
+ stride += 1
+ else:
+ su.modifications[mod] = (state, newbinding)
+
+ def cmp_recurse(self, idx1, idx2, ignore):
+ if idx1 == idx2:
+ return 0
+ elif idx1 > idx2:
+ pair_key = (idx1, idx2)
+ else:
+ pair_key = (idx2, idx1)
+
+ if pair_key in ignore:
+ return 0 # already checked
+
+ su1, su2 = self.__subunits[idx1], self.__subunits[idx2]
+ if su1.name != su2.name:
+ return cmp(su1.name, su2.name)
+
+ mods1, mods2 = su1.exclusions, su2.exclusions
+ if len(mods1) != len(mods2):
+ return cmp(len(mods1), len(mods2))
+
+ mods1.sort()
+ mods2.sort()
+
+ for mod1, mod2 in zip(mods1, mods2):
+ if mod1 != mod2:
+ return cmp(mod1, mod2)
+
+ mods1, mods2 = su1.modifications.keys(), su2.modifications.keys()
+ if len(mods1) != len(mods2):
+ return cmp(len(mods1), len(mods2))
+
+ mods1.sort()
+ mods2.sort()
+
+ for mod1, mod2 in zip(mods1, mods2):
+ if mod1 != mod2:
+ return cmp(mod1, mod2)
+
+ state1, state2 = (
+ su1.modifications[mod1][0], su2.modifications[mod2][0])
+ if state1 != state2:
+ return cmp(state1, state2)
+
+ ignore.append(pair_key)
+
+ for mod1, mod2 in zip(mods1, mods2):
+ binding1, binding2 = (
+ su1.modifications[mod1][1], su2.modifications[mod2][1])
+ if binding1 == binding2:
+ continue
+ elif binding1 == "" or binding2 == "":
+ ignore.pop()
+ return cmp(binding1, binding2)
+
+ pair1, pair2 = self.__bindings[binding1], self.__bindings[binding2]
+ tgt_idx1, tgt_mod1 = pair1[0] if pair1[1][0] == idx1 else pair1[1]
+ tgt_idx2, tgt_mod2 = pair2[0] if pair2[1][0] == idx2 else pair2[1]
+
+ if tgt_mod1 != tgt_mod2:
+ ignore.pop()
+ return cmp(tgt_mod1, tgt_mod2)
+
+ retval = self.cmp_recurse(tgt_idx1, tgt_idx2, ignore)
+ if retval != 0:
+ ignore.pop()
+ return retval
+ else:
+ ignore.pop()
+ return 0
+
+ def __call__(self, lhs, rhs):
+ return self.cmp_recurse(lhs.index, rhs.index, [])
+
+
+if __name__ == "__main__":
+ s1 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("a", binding=1)
+ su1.add_modification("b", state="c")
+ s1.add_subunit(su1)
+ su2 = Subunit("X")
+ su2.add_modification("a", binding=2)
+ su2.add_modification("b", state="c", binding=1)
+ s1.add_subunit(su2)
+ su3 = Subunit("Y")
+ su3.add_modification("d", binding=2)
+ su3.add_modification("b", state="f")
+ su3.add_modification("g")
+ s1.add_subunit(su3)
+
+ s2 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("a", binding="_")
+ su1.add_modification("b", state="c")
+ s2.add_subunit(su1)
+
+ s3 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("a", binding=1)
+ su1.add_modification("b", binding="_")
+ s3.add_subunit(su1)
+ su2 = Subunit("Y")
+ su2.add_modification("d", binding=1)
+ s3.add_subunit(su2)
+
+ s4 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("a", binding="_")
+ # su1.add_modification("a", binding="_1")
+ s4.add_subunit(su1)
+
+ s5 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("a")
+ s5.add_subunit(su1)
+
+ s6 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("b", binding=1)
+ s6.add_subunit(su1)
+ su2 = Subunit("X")
+ su2.add_modification("a", binding=1)
+ s6.add_subunit(su2)
+
+ s7 = Species()
+ su1 = Subunit("_")
+ su1.add_modification("b", binding="")
+ s7.add_subunit(su1)
+
+ s8 = Species()
+ su1 = Subunit("_1")
+ su1.add_modification("a", binding="1")
+ s8.add_subunit(su1)
+ su2 = Subunit("_2")
+ su2.add_modification("d", binding="1")
+ s8.add_subunit(su2)
+
+ s9 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("a", binding="_1")
+ s9.add_subunit(su1)
+ su2 = Subunit("Y")
+ su2.add_modification("d", binding="_1")
+ s9.add_subunit(su2)
+
+ s10 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("b", state="_1")
+ s10.add_subunit(su1)
+
+ s11 = Species()
+ su1 = Subunit("X")
+ su1.add_modification("b", state="_")
+ s11.add_subunit(su1)
+
+ print "Species1 =", s1
+
+ for pttrn in [s2, s3, s4, s5, s6, s7, s8, s9, s10, s11]:
+ print "Species Pattern =", pttrn
+ contexts = pttrn.match(s1)
+ num_patterns = len(contexts)
+ print "Match Result => %d Patterns found: %s" % (num_patterns, contexts)
+
+ # Grb2(SH2!1,SH3!2).Grb2(SH2!3,SH3!4).Grb2(SH2!5,SH3!6).Grb2(SH2!7,SH3!8).Shc(PTB!9,Y317~pY!3).Shc(PTB!10,Y317~pY!7).Sos(dom!2).Sos(dom!4).Sos(dom!6).Sos(dom!8).egf(r!11).egf(r!12).egfr(Y1068~pY!1,Y1148~pY!9,l!11,r!13).egfr(Y1068~pY!5,Y1148~pY!10,l!12,r!13)
+ # egfr(Y1148~pY!1).Shc(PTB!1,Y317~pY)
+
+ sp1 = Species()
+ su = Subunit("Grb2")
+ su.add_modification("SH2", binding=1)
+ su.add_modification("SH3", binding=2)
+ sp1.add_subunit(su)
+ su = Subunit("Grb2")
+ su.add_modification("SH2", binding=3)
+ su.add_modification("SH3", binding=4)
+ sp1.add_subunit(su)
+ su = Subunit("Grb2")
+ su.add_modification("SH2", binding=5)
+ su.add_modification("SH3", binding=6)
+ sp1.add_subunit(su)
+ # su = Subunit("Grb2")
+ # su.add_modification("SH2", binding=7)
+ # su.add_modification("SH3", binding=8)
+ # sp1.add_subunit(su)
+ su = Subunit("Shc")
+ su.add_modification("PTB", binding=9)
+ su.add_modification("Y317", state="pY", binding=3)
+ sp1.add_subunit(su)
+ su = Subunit("Shc")
+ su.add_modification("PTB", binding=10)
+ # su.add_modification("Y317", state="pY", binding=7)
+ su.add_modification("Y317", state="Y")
+ sp1.add_subunit(su)
+ su = Subunit("Sos")
+ su.add_modification("dom", binding=2)
+ sp1.add_subunit(su)
+ su = Subunit("Sos")
+ su.add_modification("dom", binding=4)
+ sp1.add_subunit(su)
+ su = Subunit("Sos")
+ su.add_modification("dom", binding=6)
+ sp1.add_subunit(su)
+ # su = Subunit("Sos")
+ # su.add_modification("dom", binding=8)
+ # sp1.add_subunit(su)
+ su = Subunit("egf")
+ su.add_modification("r", binding=11)
+ sp1.add_subunit(su)
+ su = Subunit("egf")
+ su.add_modification("r", binding=12)
+ sp1.add_subunit(su)
+ su = Subunit("egfr")
+ su.add_modification("Y1068", state="pY", binding=1)
+ su.add_modification("Y1148", state="pY", binding=9)
+ su.add_modification("l", binding=11)
+ su.add_modification("r", binding=13)
+ sp1.add_subunit(su)
+ su = Subunit("egfr")
+ su.add_modification("Y1068", state="pY", binding=5)
+ su.add_modification("Y1148", state="pY", binding=10)
+ su.add_modification("l", binding=12)
+ su.add_modification("r", binding=13)
+ sp1.add_subunit(su)
+
+ sp2 = Species()
+ su = Subunit("egfr")
+ su.add_modification("Y1068", state="pY", binding=1)
+ sp2.add_subunit(su)
+ su = Subunit("Grb2")
+ su.add_modification("SH2", binding=1)
+ su.add_modification("SH3", binding="_")
+ sp2.add_subunit(su)
+
+ print ""
+ print sp1
+ print sp2
+ print sp2.match(sp1)
+
+ sp3 = Species()
+ su = Subunit("egfr")
+ su.add_modification("r", binding="_")
+ su.add_modification("Y1148", state="pY", binding=1)
+ sp3.add_subunit(su)
+ su = Subunit("Shc")
+ su.add_modification("PTB", binding=1)
+ su.add_modification("Y317", state="Y")
+ sp3.add_subunit(su)
+
+ print sp3
+ print sp3.match(sp1)
+
+ sp4 = Species()
+ su = Subunit("Shc")
+ su.add_modification("PTB", binding=1)
+ su.add_modification("Y317", state="pY")
+ sp4.add_subunit(su)
+ su = Subunit("egfr")
+ su.add_modification("r", binding="_")
+ su.add_modification("Y1148", state="pY", binding=1)
+ sp4.add_subunit(su)
+
+ rr1 = FirstOrderReactionRule(sp3, sp4)
+ print rr1.match(sp1)
diff --git a/python/lib/ecell4/util/logger.py b/python/lib/ecell4/util/logger.py
new file mode 100644
index 0000000..876a7eb
--- /dev/null
+++ b/python/lib/ecell4/util/logger.py
@@ -0,0 +1,19 @@
+from functools import wraps
+import logging
+
+# logging.basicConfig(level=logging.DEBUG)
+
+
+def log_call(func):
+ bits = []
+ for attr in ['__module__', '__name__']:
+ if hasattr(func, attr):
+ bits.append(getattr(func, attr))
+ func_id = '.'.join(bits)
+ @wraps(func)
+ def wrapped(*args, **kwargs):
+ logging.debug("%s, args=%s, kwargs=%s" % (func_id, args, kwargs))
+ ret = func(*args, **kwargs)
+ logging.debug("%s, retval=%s" % (func_id, repr(ret)))
+ return ret
+ return wrapped
diff --git a/python/lib/ecell4/util/parseobj.py b/python/lib/ecell4/util/parseobj.py
new file mode 100644
index 0000000..e6d15da
--- /dev/null
+++ b/python/lib/ecell4/util/parseobj.py
@@ -0,0 +1,703 @@
+import operator
+import copy
+from .logger import log_call
+import inspect
+
+
+class AnyCallable:
+ """AnyCallable must be immutable.
+All the members must start with '_'."""
+
+ def __init__(self, root, name):
+ self.__root = root # a reference to a callback
+ self.__name = name
+
+ def _as_ParseObj(self):
+ return ParseObj(self.__root, self.__name)
+
+ def __getattr__(self, key):
+ return getattr(self._as_ParseObj(), key)
+
+ def __deepcopy__(self, key):
+ return AnyCallable(self.__root, self.__name)
+
+ def __coerce__(self, other):
+ return None
+
+ def __str__(self):
+ return self.__name
+
+ def __repr__(self):
+ return "<%s.%s: %s>" % (
+ self.__class__.__module__, self.__class__.__name__, str(self))
+
+ def __getitem__(self, key):
+ return operator.getitem(self._as_ParseObj(), key)
+
+ def __call__(self, *args, **kwargs):
+ return self._as_ParseObj()(*args, **kwargs)
+
+ # operators
+
+ def __inv__(self):
+ # return operator.inv(self._as_ParseObj())
+ retval = InvExp(self.__root, self)
+ self.__root.notify_unary_operations(retval)
+ return retval
+
+ def __invert__(self):
+ return self.__inv__()
+
+ def __pos__(self):
+ return operator.pos(self._as_ParseObj())
+
+ def __neg__(self):
+ return operator.neg(self._as_ParseObj())
+
+ def __xor__(self, rhs):
+ return operator.xor(self._as_ParseObj(), rhs)
+
+ def __gt__(self, rhs):
+ return operator.gt(self._as_ParseObj(), rhs)
+
+ def __eq__(self, rhs):
+ return operator.eq(self._as_ParseObj(), rhs)
+
+ def __ne__(self, rhs):
+ return operator.ne(self._as_ParseObj(), rhs)
+
+ # def __lshift__(self, rhs):
+ # return operator.lshift(self._as_ParseObj(), rhs)
+
+ # def __rlshift__(self, lhs):
+ # return operator.lshift(lhs, self._as_ParseObj())
+
+ # bitwise operations
+
+ def __or__(self, rhs):
+ return operator.or_(self._as_ParseObj(), rhs)
+
+ def __ror__(self, lhs):
+ return operator.or_(lhs, self._as_ParseObj())
+
+ def __and__(self, rhs):
+ return operator.and_(self._as_ParseObj(), rhs)
+
+ def __and__(self, lhs):
+ return operator.and_(lhs, self._as_ParseObj())
+
+ # arithmatic operators
+
+ def __add__(self, rhs):
+ return operator.add(self._as_ParseObj(), rhs)
+
+ def __radd__(self, lhs):
+ return operator.add(lhs, self._as_ParseObj())
+
+ def __sub__(self, rhs):
+ return operator.sub(self._as_ParseObj(), rhs)
+
+ def __rsub__(self, lhs):
+ return operator.sub(lhs, self._as_ParseObj())
+
+ def __div__(self, rhs):
+ return operator.div(self._as_ParseObj(), rhs)
+
+ def __rdiv__(self, lhs):
+ return operator.div(lhs, self._as_ParseObj())
+
+ def __truediv__(self, rhs):
+ return operator.truediv(self._as_ParseObj(), rhs)
+
+ def __rtruediv__(self, lhs):
+ return operator.truediv(lhs, self._as_ParseObj())
+
+ def __mul__(self, rhs):
+ return operator.mul(self._as_ParseObj(), rhs)
+
+ def __rmul__(self, lhs):
+ return operator.mul(lhs, self._as_ParseObj())
+
+ def __pow__(self, rhs):
+ return operator.pow(self._as_ParseObj(), rhs)
+
+ def __rpow__(self, lhs):
+ return operator.pow(lhs, self._as_ParseObj())
+
+class ParseElem:
+
+ def __init__(self, name):
+ self.name = name
+ self.args = None
+ self.kwargs = None
+ self.key = None
+ self.modification = None
+
+ def update_arguments(self, *args, **kwargs):
+ if self.args is None:
+ self.args = args
+ else:
+ self.args += args
+
+ if self.kwargs is None:
+ self.kwargs = kwargs
+ else:
+ self.kwargs.update(kwargs)
+
+ def set_key(self, key):
+ self.key = key
+
+ def set_modification(self, rhs):
+ self.modification = rhs
+
+ def __str__(self):
+ label = self.name
+
+ if self.args is not None or self.kwargs is not None:
+ attrs = []
+ if self.args is not None:
+ attrs += ["%s" % str(v) for v in self.args]
+ if self.kwargs is not None:
+ attrs += ["%s=%s" % (k, v) for k, v in self.kwargs.items()]
+ label += "(%s)" % (",".join(attrs))
+
+ if self.modification is not None:
+ label += "^%s" % str(self.modification)
+ if self.key is not None:
+ label += "[%s]" % str(self.key)
+ return label
+
+ def __repr__(self):
+ return "<%s.%s: %s>" % (
+ self.__class__.__module__, self.__class__.__name__, str(self))
+
+class ExpBase(object):
+
+ def __init__(self, root):
+ self.__root = root
+
+ @property
+ def _root(self):
+ return self.__root
+
+ def __repr__(self):
+ return "<%s.%s: %s>" % (
+ self.__class__.__module__, self.__class__.__name__, str(self))
+
+ def __coerce__(self, other):
+ return None
+
+ # operators
+
+ def __inv__(self):
+ retval = InvExp(self.__root, self)
+ self.__root.notify_unary_operations(retval)
+ return retval
+
+ def __invert__(self):
+ return self.__inv__()
+
+ def __pos__(self):
+ retval = PosExp(self.__root, self)
+ self.__root.notify_unary_operations(retval)
+ return retval
+
+ def __neg__(self):
+ retval = NegExp(self.__root, self)
+ self.__root.notify_unary_operations(retval)
+ return retval
+
+ # def __xor__(self, rhs):
+
+ def __gt__(self, rhs):
+ retval = GtExp(self.__root, self, rhs)
+ self.__root.notify_comparisons(retval)
+ return retval
+
+ def __eq__(self, rhs):
+ retval = EqExp(self.__root, self, rhs)
+ self.__root.notify_comparisons(retval)
+ return retval
+
+ def __ne__(self, rhs):
+ retval = NeExp(self.__root, self, rhs)
+ self.__root.notify_comparisons(retval)
+ return retval
+
+ # def __lshift__(self, rhs):
+ # retval = LshiftExp(self.__root, self, rhs)
+ # return retval
+
+ # def __rlshift__(self, lhs):
+ # retval = LshiftExp(self.__root, lhs, self)
+ # return retval
+
+ # bitwise operations
+
+ def __or__(self, rhs):
+ retval = OrExp(self.__root, self, rhs)
+ self.__root.notify_bitwise_operations(retval)
+ return retval
+
+ def __ror__(self, lhs):
+ retval = OrExp(self.__root, lhs, self)
+ self.__root.notify_bitwise_operations(retval)
+ return retval
+
+ def __and__(self, rhs):
+ retval = AndExp(self.__root, self, rhs)
+ self.__root.notify_bitwise_operations(retval)
+ return retval
+
+ def __rand__(self, lhs):
+ retval = AndExp(self.__root, lhs, self)
+ self.__root.notify_bitwise_operations(retval)
+ return retval
+
+ # operators
+
+ def __add__(self, rhs):
+ retval = AddExp(self.__root, self, rhs)
+ return retval
+
+ def __radd__(self, lhs):
+ retval = AddExp(self.__root, lhs, self)
+ return retval
+
+ def __sub__(self, rhs):
+ retval = SubExp(self.__root, self, rhs)
+ return retval
+
+ def __rsub__(self, lhs):
+ retval = SubExp(self.__root, lhs, self)
+ return retval
+
+ def __div__(self, rhs):
+ retval = DivExp(self.__root, self, rhs)
+ return retval
+
+ def __rdiv__(self, lhs):
+ retval = DivExp(self.__root, lhs, self)
+ return retval
+
+ def __truediv__(self, rhs):
+ retval = DivExp(self.__root, self, rhs)
+ return retval
+
+ def __rtruediv__(self, lhs):
+ retval = DivExp(self.__root, lhs, self)
+ return retval
+
+ def __mul__(self, rhs):
+ retval = MulExp(self.__root, self, rhs)
+ return retval
+
+ def __rmul__(self, lhs):
+ retval = MulExp(self.__root, lhs, self)
+ return retval
+
+ def __pow__(self, rhs):
+ retval = PowExp(self.__root, self, rhs)
+ return retval
+
+ def __rpow__(self, lhs):
+ retval = PowExp(self.__root, lhs, self)
+ return retval
+
+class ParseObj(ExpBase):
+ """All the members must start with '_'."""
+
+ def __init__(self, root, name=None, elems=None):
+ ExpBase.__init__(self, root)
+
+ if name is None and elems is None:
+ raise RuntimeError("a name or elements must be given")
+
+ if elems is None:
+ self._elems = []
+ else:
+ self._elems = copy.copy(elems)
+
+ if name is not None:
+ self._elems += [ParseElem(name)]
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def _size(self):
+ return len(self._elems)
+
+ def _last(self):
+ return self._elems[-1]
+
+ def _append(self, elem):
+ if not isinstance(elem, ParseElem):
+ raise RuntimeError("an invalid unit name was given [%s]" % (
+ str(elem)))
+ self._elems.append(elem)
+
+ def _extend(self, elems):
+ for elem in elems:
+ if not isinstance(elem, ParseElem):
+ raise RuntimeError("an invalid unit name was given [%s]" % (
+ str(elem)))
+ self._elems.extend(elems)
+
+ def _eval_last(self, *args, **kwargs):
+ obj = self._elems.pop()
+ return obj(*args, **kwargs)
+
+ def __deepcopy__(self, memo):
+ return ParseObj(self._root, elems=copy.deepcopy(self._elems))
+
+ @log_call
+ def __call__(self, *args, **kwargs):
+ if len(args) == 0 and len(kwargs) == 0:
+ return self
+
+ retval = copy.deepcopy(self)
+ retval._last().update_arguments(*args, **kwargs)
+ return retval
+
+ @log_call
+ def __getitem__(self, key):
+ retval = copy.deepcopy(self)
+ retval._last().set_key(key)
+ return retval
+
+ @log_call
+ def __xor__(self, rhs):
+ retval = copy.deepcopy(self)
+ retval._last().set_modification(rhs)
+ return retval
+
+ # @log_call #XXX: donot wrap
+ def __getattr__(self, key):
+ if key[0] == "_" and len(key) > 1 and not key[1: ].isdigit():
+ raise RuntimeError(
+ "'%s' object has no attribute '%s'"
+ % (self.__class__.__name__, key))
+
+ retval = copy.deepcopy(self)
+ calling_frame = inspect.currentframe().f_back
+
+ try:
+ obj = eval(key, calling_frame.f_globals, calling_frame.f_locals)
+ except NameError:
+ retval._append(ParseElem(key))
+ return retval
+
+ if isinstance(obj, (AnyCallable, ParseObj)):
+ retval._extend(obj._elements())
+ elif isinstance(obj, ParseElem):
+ retval._append(obj)
+ else:
+ raise ValueError(
+ "[%s] must be either ParseObj or ParseElem. [%s] given."
+ % (key, str(obj)))
+ return retval
+
+ def __str__(self):
+ labels = [str(elem) for elem in self._elems]
+ return ".".join(labels)
+
+class UnaryExp(ExpBase):
+
+ def __init__(self, root, target, opr=""):
+ ExpBase.__init__(self, root)
+ self._elems = [target]
+ self.__opr = opr
+
+ def _elements(self):
+ return copy.copy(self.__elements)
+
+ @property
+ def _target(self):
+ return self._elems[0]
+
+ def __str__(self):
+ return "%s%s" % (self.__opr, self._elems[0])
+
+class InvExp(UnaryExp):
+
+ def __init__(self, root, target):
+ UnaryExp.__init__(self, root, target, "~")
+
+ def __deepcopy__(self, memo):
+ return InvExp(self._root, copy.deepcopy(self._target))
+
+class PosExp(UnaryExp):
+
+ def __init__(self, root, target):
+ UnaryExp.__init__(self, root, target, "+")
+
+ def __deepcopy__(self, memo):
+ return PosExp(self._root, copy.deepcopy(self._target))
+
+class NegExp(UnaryExp):
+
+ def __init__(self, root, target):
+ UnaryExp.__init__(self, root, target, "-")
+
+ def __deepcopy__(self, memo):
+ return NegExp(self._root, copy.deepcopy(self._target))
+
+class AddExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs):
+ ExpBase.__init__(self, root)
+
+ self._elems = []
+ self.__append(lhs)
+ self.__append(rhs)
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def __append(self, obj):
+ if isinstance(obj, AnyCallable):
+ self._elems.append(obj._as_ParseObj())
+ elif isinstance(obj, AddExp):
+ self._elems.extend(obj._elements())
+ else:
+ self._elems.append(obj)
+
+ def __str__(self):
+ return "(%s)" % ("+".join([str(obj) for obj in self._elems]))
+
+ def __deepcopy__(self, memo):
+ retval = AddExp(self._root, None, None)
+ retval._elems = copy.deepcopy(self._elems)
+ return retval
+
+class SubExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs):
+ ExpBase.__init__(self, root)
+
+ self._elems = []
+ self.__append(lhs)
+ self.__append(rhs)
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def __append(self, obj):
+ if isinstance(obj, AnyCallable):
+ self._elems.append(obj._as_ParseObj())
+ elif len(self._elems) > 0 and isinstance(obj, SubExp):
+ self._elems.extend(obj._elements())
+ else:
+ self._elems.append(obj)
+
+ def __str__(self):
+ return "(%s)" % ("-".join([str(obj) for obj in self._elems]))
+
+ def __deepcopy__(self, memo):
+ retval = SubExp(self._root, None, None)
+ retval._elems = copy.deepcopy(self._elems)
+ return retval
+
+class DivExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs):
+ ExpBase.__init__(self, root)
+
+ self._elems = []
+ self.__append(lhs)
+ self.__append(rhs)
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def __append(self, obj):
+ if isinstance(obj, AnyCallable):
+ self._elems.append(obj._as_ParseObj())
+ elif len(self._elems) > 0 and isinstance(obj, DivExp):
+ self._elems.extend(obj._elements())
+ else:
+ self._elems.append(obj)
+
+ def __str__(self):
+ return "(%s)" % ("/".join([str(obj) for obj in self._elems]))
+
+ def __deepcopy__(self, memo):
+ retval = DivExp(self._root, None, None)
+ retval._elems = copy.deepcopy(self._elems)
+ return retval
+
+class MulExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs):
+ ExpBase.__init__(self, root)
+
+ self._elems = []
+ self.__append(lhs)
+ self.__append(rhs)
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def __append(self, obj):
+ if isinstance(obj, AnyCallable):
+ self._elems.append(obj._as_ParseObj())
+ elif isinstance(obj, MulExp):
+ self._elems.extend(obj._elements())
+ else:
+ self._elems.append(obj)
+
+ def __str__(self):
+ return "(%s)" % ("*".join([str(obj) for obj in self._elems]))
+
+ def __deepcopy__(self, memo):
+ retval = MulExp(self._root, None, None)
+ retval._elems = copy.deepcopy(self._elems)
+ return retval
+
+# class LshiftExp(ExpBase):
+#
+# def __init__(self, root, lhs, rhs):
+# ExpBase.__init__(self, root)
+#
+# self._elems = []
+# self.__append(lhs)
+# self.__append(rhs)
+#
+# def _elements(self):
+# return copy.copy(self._elems)
+#
+# def __append(self, obj):
+# if isinstance(obj, AnyCallable):
+# self._elems.append(obj._as_ParseObj())
+# elif isinstance(obj, LshiftExp):
+# self._elems.extend(obj._elements())
+# else:
+# self._elems.append(obj)
+#
+# def __str__(self):
+# return "(%s)" % ("<<".join([str(obj) for obj in self._elems]))
+
+class PowExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs):
+ ExpBase.__init__(self, root)
+ self._elems = [lhs, rhs]
+
+ @property
+ def _lhs(self):
+ return self._elems[0]
+
+ @property
+ def _rhs(self):
+ return self._elems[1]
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def __str__(self):
+ return "pow(%s,%s)" % (self._elems[0], self._elems[1])
+ # return "(%s**%s)" % (self._elems[0], self._elems[1])
+
+ def __deepcopy__(self, memo):
+ retval = PowExp(self._root, None, None)
+ retval._elems = copy.deepcopy(self._elems)
+ return retval
+
+class OrExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs):
+ ExpBase.__init__(self, root)
+
+ self._elems = []
+ self.__append(lhs)
+ self.__append(rhs)
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def __append(self, obj):
+ if isinstance(obj, AnyCallable):
+ self._elems.append(obj._as_ParseObj())
+ elif isinstance(obj, OrExp):
+ self._elems.extend(obj._elements())
+ else:
+ self._elems.append(obj)
+
+ def __str__(self):
+ return "(%s)" % ("|".join([str(obj) for obj in self._elems]))
+
+ def __deepcopy__(self, memo):
+ retval = OrExp(self._root, None, None)
+ retval._elems = copy.deepcopy(self._elems)
+ return retval
+
+class AndExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs):
+ ExpBase.__init__(self, root)
+
+ self._elems = []
+ self.__append(lhs)
+ self.__append(rhs)
+
+ def _elements(self):
+ return copy.copy(self._elems)
+
+ def __append(self, obj):
+ if isinstance(obj, AnyCallable):
+ self._elems.append(obj._as_ParseObj())
+ elif isinstance(obj, AndExp):
+ self._elems.extend(obj._elements())
+ else:
+ self._elems.append(obj)
+
+ def __str__(self):
+ return "(%s)" % ("&".join([str(obj) for obj in self._elems]))
+
+ def __deepcopy__(self, memo):
+ retval = AndExp(self._root, None, None)
+ retval._elems = copy.deepcopy(self._elems)
+ return retval
+
+class CmpExp(ExpBase):
+
+ def __init__(self, root, lhs, rhs, opr=""):
+ ExpBase.__init__(self, root)
+ self.__lhs = lhs
+ self.__rhs = rhs
+ self.__opr = opr
+
+ @property
+ def _lhs(self):
+ return self.__lhs
+
+ @property
+ def _rhs(self):
+ return self.__rhs
+
+ def __str__(self):
+ return "%s%s%s" % (self.__lhs, self.__opr, self.__rhs)
+
+class GtExp(CmpExp):
+
+ def __init__(self, root, lhs, rhs):
+ CmpExp.__init__(self, root, lhs, rhs, ">")
+
+ def __deepcopy__(self, memo):
+ return GtExp(self._root, copy.deepcopy(self._lhs), copy.deepcopy(self._rhs))
+
+class NeExp(CmpExp):
+
+ def __init__(self, root, lhs, rhs):
+ CmpExp.__init__(self, root, lhs, rhs, "<>")
+
+ def __deepcopy__(self, memo):
+ return NeExp(self._root, copy.deepcopy(self._lhs), copy.deepcopy(self._rhs))
+
+class EqExp(CmpExp):
+
+ def __init__(self, root, lhs, rhs):
+ CmpExp.__init__(self, root, lhs, rhs, "==")
+
+ def __deepcopy__(self, memo):
+ return EqExp(self._root, copy.deepcopy(self._lhs), copy.deepcopy(self._rhs))
diff --git a/python/lib/ecell4/util/ports.py b/python/lib/ecell4/util/ports.py
new file mode 100644
index 0000000..eb66738
--- /dev/null
+++ b/python/lib/ecell4/util/ports.py
@@ -0,0 +1,407 @@
+import itertools
+import copy
+import warnings
+import re
+
+import ecell4
+
+def replace_parseobj(expr, substitutes={}):
+ import ecell4.util.decorator_base
+ obj = ecell4.util.decorator_base.just_parse().evaluate(expr)
+
+ from ecell4.util.decorator import traverse_ParseObj
+ keys = []
+ newexpr = str(traverse_ParseObj(copy.deepcopy(obj), keys))
+ names = []
+ for key in keys:
+ if key in substitutes.keys():
+ names.append(substitutes[key])
+ else:
+ raise RuntimeError(
+ 'unknown variable [{}] was used.'.format(key))
+ return newexpr.format(*names)
+
+def export_sbml(model, y0={}, volume=1.0):
+ """
+ Export a model as a SBMLDocument.
+
+ Parameters
+ ----------
+ model : NetworkModel or ODENetworkModel
+ y0 : dict
+ Initial condition.
+ volume : Real or Real3, optional
+ A size of the simulation volume.
+
+ """
+ import libsbml
+
+ document = libsbml.SBMLDocument(3, 1)
+
+ # ns = libsbml.XMLNamespaces()
+ # ns.add("http://www.ecell.org/ns/ecell4", "ecell4") #XXX: DUMMY URI
+ # document.setNamespaces(ns)
+
+ m = document.createModel()
+
+ comp1 = m.createCompartment()
+ comp1.setId('world')
+ comp1.setConstant(True)
+ if isinstance(volume, ecell4.Real3):
+ comp1.setSize(volume[0] * volume[1] * volume[2])
+ else:
+ comp1.setSize(volume)
+ comp1.setSpatialDimensions(3)
+
+ species_list = []
+ for rr in model.reaction_rules():
+ for sp in itertools.chain(rr.reactants(), rr.products()):
+ species_list.append(sp)
+ species_list = list(set(species_list))
+ species_list.sort()
+
+ sid_map = {}
+ for cnt, sp in enumerate(species_list):
+ sid_map[sp.serial()] = "s{:d}".format(cnt)
+
+ for sp in species_list:
+ sid = sid_map[sp.serial()]
+ s1 = m.createSpecies()
+ s1.setId(sid)
+ s1.setName(sp.serial())
+ s1.setCompartment('world')
+ s1.setConstant(False)
+ if sp.serial() in y0.keys():
+ s1.setInitialAmount(y0[sp.serial()])
+ else:
+ s1.setInitialAmount(0)
+
+ s1.setBoundaryCondition(False)
+ s1.setHasOnlySubstanceUnits(False)
+
+ # s1.appendAnnotation('<annotation><ecell4:extension><ecell4:species serial="{:s}"/></ecell4:extension></annotation>'.format(sp.serial()))
+
+ if isinstance(model, (ecell4.NetworkModel, ecell4.Model)):
+ for cnt, rr in enumerate(model.reaction_rules()):
+ r1 = m.createReaction()
+ r1.setId("r{:d}".format(cnt))
+ r1.setReversible(False)
+ r1.setFast(False)
+
+ kinetic_law = r1.createKineticLaw()
+ # p1 = kinetic_law.createLocalParameter()
+ # p1.setId("k")
+ p1 = m.createParameter()
+ p1.setId("k{:d}".format(cnt))
+ p1.setConstant(True)
+ p1.setValue(rr.k())
+
+ species_coef_map = {}
+ for sp in rr.reactants():
+ if sp not in species_coef_map.keys():
+ species_coef_map[sp] = 1
+ else:
+ species_coef_map[sp] += 1
+
+ # math_exp = "k"
+ math_exp = "k{:d}".format(cnt)
+ for sp, coef in species_coef_map.items():
+ sid = sid_map[sp.serial()]
+ s1 = r1.createReactant()
+ s1.setSpecies(sid)
+ s1.setConstant(False)
+ s1.setStoichiometry(coef)
+ if coef == 1:
+ math_exp += "*{:s}".format(sid)
+ else:
+ math_exp += "*pow({:s},{:g})".format(sid, coef)
+
+ species_coef_map = {}
+ for sp in rr.products():
+ if sp not in species_coef_map.keys():
+ species_coef_map[sp] = 1
+ else:
+ species_coef_map[sp] += 1
+
+ for sp, coef in species_coef_map.items():
+ sid = sid_map[sp.serial()]
+ s1 = r1.createProduct()
+ s1.setSpecies(sid)
+ s1.setConstant(False)
+ s1.setStoichiometry(coef)
+
+ math_ast = libsbml.parseL3Formula(math_exp)
+ kinetic_law.setMath(math_ast)
+
+ elif isinstance(model, ecell4.ode.ODENetworkModel):
+ for cnt, rr in enumerate(model.reaction_rules()):
+ r1 = m.createReaction()
+ r1.setId("r{:d}".format(cnt))
+ r1.setReversible(True)
+ r1.setFast(False)
+
+ kinetic_law = r1.createKineticLaw()
+
+ species_coef_map = {}
+ for sp, coef in zip(rr.reactants(), rr.reactants_coefficients()):
+ if sp not in species_coef_map.keys():
+ species_coef_map[sp] = coef
+ else:
+ species_coef_map[sp] += coef
+
+ if rr.is_massaction():
+ p1 = m.createParameter()
+ p1.setId("k{:d}".format(cnt))
+ # p1 = kinetic_law.createLocalParameter()
+ # p1.setId("k")
+ p1.setConstant(True)
+ p1.setValue(rr.k())
+ # math_exp = "k"
+ math_exp = "k{:d}".format(cnt)
+ for sp, coef in species_coef_map.items():
+ sid = sid_map[sp.serial()]
+ if coef == 1.0:
+ math_exp += "*{:s}".format(sid)
+ else:
+ math_exp += "*pow({:s},{:g})".format(sid, coef)
+ else:
+ math_exp = rr.get_ratelaw().as_string()
+ if math_exp in ('', '<lambda>'):
+ warnings.warn(
+ "The given ODEReactionRule [{:s}] might be invalid.".format(
+ rr.as_string()))
+ math_exp = replace_parseobj(math_exp, sid_map)
+
+ for sp, coef in species_coef_map.items():
+ sid = sid_map[sp.serial()]
+ s1 = r1.createReactant()
+ s1.setSpecies(sid)
+ s1.setConstant(False)
+ s1.setStoichiometry(coef)
+
+ species_coef_map = {}
+ for sp, coef in zip(rr.products(), rr.products_coefficients()):
+ if sp not in species_coef_map.keys():
+ species_coef_map[sp] = coef
+ else:
+ species_coef_map[sp] += coef
+
+ for sp, coef in species_coef_map.items():
+ sid = sid_map[sp.serial()]
+ s1 = r1.createProduct()
+ s1.setSpecies(sid)
+ s1.setConstant(False)
+ s1.setStoichiometry(coef)
+
+ math_ast = libsbml.parseL3Formula(math_exp)
+ kinetic_law.setMath(math_ast)
+
+ else:
+ raise ValueError(
+ "The invalid type of a Model was given [{:s}].".format(str(model))
+ + " NetworkModel or ODENetworkModel must be given.")
+
+ document.validateSBML()
+ num_errors = (document.getNumErrors(libsbml.LIBSBML_SEV_ERROR)
+ + document.getNumErrors(libsbml.LIBSBML_SEV_FATAL))
+ if num_errors > 0:
+ messages = "The generated document is not valid."
+ messages += " {} errors were found:\n".format(num_errors)
+ for i in range(document.getNumErrors(libsbml.LIBSBML_SEV_ERROR)):
+ err = document.getErrorWithSeverity(i, libsbml.LIBSBML_SEV_ERROR)
+ messages += "{}: {}\n".format(err.getSeverityAsString(), err.getShortMessage())
+ for i in range(document.getNumErrors(libsbml.LIBSBML_SEV_FATAL)):
+ err = document.getErrorWithSeverity(i, libsbml.LIBSBML_SEV_FATAL)
+ messages += "{}: {}\n".format(err.getSeverityAsString(), err.getShortMessage())
+ raise RuntimeError(messages)
+
+ return document
+
+def save_sbml(filename, model, y0={}, volume=1.0):
+ """
+ Save a model in the SBML format.
+
+ Parameters
+ ----------
+ model : NetworkModel or ODENetworkModel
+ y0 : dict
+ Initial condition.
+ volume : Real or Real3, optional
+ A size of the simulation volume.
+
+ """
+ import libsbml
+
+ document = export_sbml(model, y0, volume)
+
+ # with open(filename, 'w') as fout:
+ # fout.write(libsbml.writeSBMLToString(document))
+ # writer = libsbml.SBMLWriter()
+ # writer.writeSBML(document, filename)
+ libsbml.writeSBML(document, filename)
+
+ # reader = libsbml.SBMLReader()
+ # document = reader.readSBML(filename)
+ # if document.getNumErrors() > 0:
+ # document.printErrors()
+
+def import_sbml(document):
+ """
+ Import a model from a SBMLDocument.
+
+ Parameters
+ ----------
+ document : SBMLDocument
+
+ Returns
+ -------
+ model : NetworkModel or ODENetworkModel
+ y0 : dict
+ Initial condition.
+ volume : Real or Real3, optional
+ A size of the simulation volume.
+
+ """
+ from ecell4.util.decorator import generate_ratelaw
+
+ m = document.getModel()
+
+ if m.getNumCompartments() == 0:
+ raise RuntimeError("No compartment was found.")
+ elif m.getNumCompartments() > 1:
+ warnings.warn(
+ "[{:d}] compartments were found.".format(m.getNumCompartments())
+ + " The second or later ones would be omitted.")
+
+ comp1 = m.getCompartment(0)
+ volume = comp1.getVolume()
+
+ y0 = {}
+ sid_map = {}
+ for s1 in m.getListOfSpecies():
+ sid = s1.getId()
+ serial = s1.getName()
+ sid_map[sid] = serial
+ value = s1.getInitialAmount()
+ if value != 0:
+ y0[serial] = value
+
+ kmap = {}
+ for p1 in m.getListOfParameters():
+ pid = p1.getId()
+ if not re.match("^k[0-9]+$", pid):
+ warnings.warn(
+ "Parameter [{:s}] was just ommited.".format(pid))
+ rid = "r{:s}".format(pid[1: ])
+ kmap[rid] = p1.getValue()
+
+ is_ode = False
+ rrs = []
+
+ for r1 in m.getListOfReactions():
+ rid = r1.getId()
+
+ is_massaction = (rid in kmap.keys())
+ if is_massaction:
+ k = kmap[rid]
+ else:
+ kinetic_law = r1.getKineticLaw()
+ formula = kinetic_law.getFormula()
+ k = replace_parseobj(formula, sid_map)
+
+ reactants, products = [], []
+
+ #XXX: The order of reactants is not consistent
+ for s1 in r1.getListOfReactants():
+ sid = s1.getSpecies()
+ if sid not in sid_map:
+ raise RuntimeError(
+ "Unknown Species' Id [{:s}] was given".format(sid))
+ serial = sid_map[sid]
+ coef = s1.getStoichiometry()
+ reactants.append((serial, coef))
+
+ #XXX: The order of products is not consistent
+ for s1 in r1.getListOfProducts():
+ sid = s1.getSpecies()
+ if sid not in sid_map:
+ raise RuntimeError(
+ "Unknown Species' Id [{:s}] was given".format(sid))
+ serial = sid_map[sid]
+ coef = s1.getStoichiometry()
+ products.append((serial, coef))
+
+ if (not is_massaction
+ or len(reactants) > 2
+ or any([coef not in (1, 2) for sp, coef in reactants])
+ or any([not coef.is_integer() for sp, coef in products])
+ or (len(reactants) == 2 and (reactants[0][1] == 2 or reactants[1][1] == 2))):
+ is_ode = True
+ rr = ecell4.ode.ODEReactionRule()
+
+ for serial, coef in reactants:
+ rr.add_reactant(ecell4.Species(serial), coef)
+ for serial, coef in products:
+ rr.add_product(ecell4.Species(serial), coef)
+
+ if is_massaction:
+ rr.set_k(k)
+ else:
+ func = generate_ratelaw(k, rr)
+ rr.set_ratelaw(ecell4.ode.ODERatelawCallback(func, k))
+ else:
+ if len(reactants) == 1 and reactants[0][1] == 2:
+ reactants[0] = (reactants[0][0], 1)
+ reactants.append(reactants[0])
+
+ rr = ecell4.ReactionRule()
+ for serial, coef in reactants:
+ rr.add_reactant(ecell4.Species(serial))
+ for serial, coef in products:
+ for _ in range(int(coef)):
+ rr.add_product(ecell4.Species(serial))
+ rr.set_k(k)
+
+ rrs.append(rr)
+
+ m = ecell4.ode.ODENetworkModel() if is_ode else ecell4.NetworkModel()
+ for rr in rrs:
+ m.add_reaction_rule(rr)
+
+ return m, y0, volume
+
+def load_sbml(filename):
+ """
+ Load a model from a SBML file.
+
+ Parameters
+ ----------
+ filename : str
+ The input SBML filename.
+
+ Returns
+ -------
+ model : NetworkModel or ODENetworkModel
+ y0 : dict
+ Initial condition.
+ volume : Real or Real3, optional
+ A size of the simulation volume.
+
+ """
+ import libsbml
+
+ document = libsbml.readSBML(filename)
+ document.validateSBML()
+ num_errors = (document.getNumErrors(libsbml.LIBSBML_SEV_ERROR)
+ + document.getNumErrors(libsbml.LIBSBML_SEV_FATAL))
+ if num_errors > 0:
+ messages = "The generated document is not valid."
+ messages += " {} errors were found:\n".format(num_errors)
+ for i in range(document.getNumErrors(libsbml.LIBSBML_SEV_ERROR)):
+ err = document.getErrorWithSeverity(i, libsbml.LIBSBML_SEV_ERROR)
+ messages += "{}: {}\n".format(err.getSeverityAsString(), err.getShortMessage())
+ for i in range(document.getNumErrors(libsbml.LIBSBML_SEV_FATAL)):
+ err = document.getErrorWithSeverity(i, libsbml.LIBSBML_SEV_FATAL)
+ messages += "{}: {}\n".format(err.getSeverityAsString(), err.getShortMessage())
+ raise RuntimeError(messages)
+ return import_sbml(document)
diff --git a/python/lib/ecell4/util/progressbar.py b/python/lib/ecell4/util/progressbar.py
new file mode 100644
index 0000000..2cfbf95
--- /dev/null
+++ b/python/lib/ecell4/util/progressbar.py
@@ -0,0 +1,186 @@
+from __future__ import print_function #XXX: this is for Python2.X
+import sys
+import collections
+
+try:
+ from IPython.core.display import clear_output
+ have_ipython = True
+except ImportError:
+ have_ipython = False
+
+class ProgressBar:
+
+ def __init__(self, width=30, slug='#', space='-',
+ bar_template=' [{bar}] {info}', head=None):
+ self.width = width
+ self.slug = slug
+ self.space = space
+ self.bar_template = bar_template
+ self.head = head
+
+ # self.markers = '|/-\\'
+ # self.__updates = 0
+
+ self.__last = (0.0, 0.0)
+
+ self.update(0.0)
+
+ if have_ipython:
+ self.animate = self.animate_ipython
+ self.flush = self.flush_ipython
+ else:
+ self.animate = self.animate_noipython
+ self.flush = self.flush_noipython
+
+ def format_eta(self, eta):
+ eta = int(eta)
+ seconds = eta % 60
+ eta //= 60
+ minutes = eta % 60
+ eta //= 60
+ hours = eta % 24
+ eta //= 24
+ if eta > 0:
+ days = eta
+ return '{:d} {:02d}:{:02d}:{:02d}'.format(days, hours, minutes, seconds)
+ else:
+ return '{:02d}:{:02d}:{:02d}'.format(hours, minutes, seconds)
+
+ def update(self, progress, elapsed=None):
+ if progress > 1.0:
+ progress = 1.0
+ elif progress < 0.0:
+ progress = 0.0
+
+ nmax = self.width - 2
+ n = int(round(progress * nmax))
+
+ if self.head is not None and (0 < n < nmax):
+ bar = '{}{}{}'.format(self.slug * (n - 1), self.head, self.space * (nmax - n))
+ else:
+ bar = '{}{}'.format(self.slug * n, self.space * (nmax - n))
+
+ # marker += ' {}'.format(self.markers[self.__updates])
+ # self.__updates = (self.__updates + 1) % len(self.markers)
+
+ info = ' {:>5.1f}%'.format(progress * 100)
+ if elapsed is not None:
+ info += ' Elapsed: ' + self.format_eta(elapsed)
+ # info += ' Elapsed: ' + "{}".format(elapsed)
+ if progress > self.__last[0]:
+ # speed = elapsed / progress
+ speed = (elapsed - self.__last[1]) / (progress - self.__last[0])
+ info += ' ETA: ' + self.format_eta(speed * (1.0 - progress))
+ # info += ' ETA: ' + "{}".format(speed * (1.0 - progress))
+ self.__last = (progress, elapsed)
+
+ items = {'bar': bar, 'info': info}
+ self.progressbar = self.bar_template.format(**items)
+
+ def flush_ipython(self):
+ try:
+ clear_output()
+ except Exception:
+ # terminal IPython has no clear_output
+ pass
+ print('\r', end='')
+ sys.stdout.flush()
+
+ def flush_noipython(self):
+ print('\r', end='')
+ sys.stdout.flush()
+
+ def animate_ipython(self, *args, **kwargs):
+ self.update(*args, **kwargs)
+
+ try:
+ clear_output()
+ except Exception:
+ # terminal IPython has no clear_output
+ pass
+ print('\r {}'.format(self.progressbar), end='')
+ sys.stdout.flush()
+
+ def animate_noipython(self, *args, **kwargs):
+ self.update(*args, **kwargs)
+ print('\r{}'.format(self.progressbar), end='')
+ sys.stdout.flush()
+
+class ProgressBarSimulatorWrapper:
+ """A wrapper class to show a progress bar for running a simulation
+ """
+
+ def __init__(self, sim, timeout=10, flush=False, **kwargs):
+ """Constructor.
+
+ Parameters
+ ----------
+ sim : Simulator
+ A wrapped Simulator object
+ timeout : float, optional
+ An interval to update the progress bar. Given as seconds.
+ Default is 10.
+ flush : bool, optional
+ Clear the output at finishing a simulation.
+ Default is False.
+
+ See Also
+ --------
+ ProgressBar
+
+ """
+ if int(timeout) <= 0:
+ raise ValueError(
+ 'timeout [{}] must be larger than 0.'.format(timeout))
+ self.__sim = sim
+ self.__timeout = timeout
+ self.__flush = flush
+ self.__kwargs = kwargs
+
+ def run(self, duration, obs):
+ """Run the simulation.
+
+ Parameters
+ ----------
+ duration : Real
+ a duration for running a simulation.
+ A simulation is expected to be stopped at t() + duration.
+ observers : list of Obeservers, optional
+ observers
+
+ """
+ from ecell4.core import TimeoutObserver
+
+ timeout = TimeoutObserver(self.__timeout)
+ if isinstance(obs, collections.Iterable):
+ obs = tuple(obs) + (timeout, )
+ else:
+ obs = (obs, timeout)
+ p = ProgressBar(**self.__kwargs)
+ p.animate(0.0)
+ tstart = self.__sim.t()
+ upto = tstart + duration
+ while self.__sim.t() < upto:
+ self.__sim.run(upto - self.__sim.t(), obs)
+ p.animate((self.__sim.t() - tstart) / duration, timeout.accumulation())
+ if self.__flush:
+ p.flush()
+ else:
+ print()
+
+ def __getattr__(self, key):
+ return getattr(self.__sim, key)
+
+progressbar = ProgressBarSimulatorWrapper
+
+
+if __name__ == "__main__":
+ import time
+
+ # print(have_ipython)
+
+ p = ProgressBar()
+ for i in range(1001):
+ p.animate(i * 0.001, i * 0.03)
+ time.sleep(0.03)
+ print()
diff --git a/python/lib/ecell4/util/show.py b/python/lib/ecell4/util/show.py
new file mode 100644
index 0000000..68a8b0b
--- /dev/null
+++ b/python/lib/ecell4/util/show.py
@@ -0,0 +1,33 @@
+import ecell4
+
+from .viz import plot_number_observer, plot_trajectory, plot_world
+from .simulation import load_world
+
+
+def show(target, *args, **kwargs):
+ """
+ An utility function to display the given target object in the proper way.
+
+ Paramters
+ ---------
+ target : NumberObserver, TrajectoryObserver, World, str
+ When a NumberObserver object is given, show it with viz.plot_number_observer.
+ When a TrajectoryObserver object is given, show it with viz.plot_trajectory_observer.
+ When a World or a filename suggesting HDF5 is given, show it with viz.plot_world.
+
+ """
+ if isinstance(target, (ecell4.FixedIntervalNumberObserver, ecell4.NumberObserver, ecell4.TimingNumberObserver, )):
+ plot_number_observer(target, *args, **kwargs)
+ elif isinstance(target, (ecell4.FixedIntervalTrajectoryObserver, ecell4.FixedIntervalTrackingObserver)):
+ plot_trajectory(target, *args, **kwargs)
+ elif isinstance(target, (ecell4.ode.ODEWorld, ecell4.gillespie.GillespieWorld, ecell4.spatiocyte.SpatiocyteWorld, ecell4.meso.MesoscopicWorld, ecell4.bd.BDWorld, ecell4.egfrd.EGFRDWorld)):
+ plot_world(target, *args, **kwargs)
+ elif isinstance(target, str):
+ try:
+ w = simulation.load_world(target)
+ except RuntimeError as e:
+ raise ValueError("The given target [{}] is not supported.".format(repr(target)))
+ else:
+ show(w, *args, **kwargs)
+ else:
+ raise ValueError("The given target [{}] is not supported.".format(repr(target)))
diff --git a/python/lib/ecell4/util/simulation.py b/python/lib/ecell4/util/simulation.py
new file mode 100644
index 0000000..37fdf71
--- /dev/null
+++ b/python/lib/ecell4/util/simulation.py
@@ -0,0 +1,255 @@
+import collections
+
+from .decorator import get_model, reset_model
+from . import viz
+
+
+def load_world(filename):
+ """
+ Load a world from the given HDF5 filename.
+ The return type is determined by ``ecell4.core.load_version_information``.
+
+ Parameters
+ ----------
+ filename : str
+ A HDF5 filename.
+
+ Returns
+ -------
+ w : World
+ Return one from ``BDWorld``, ``EGFRDWorld``, ``MesoscopicWorld``,
+ ``ODEWorld``, ``GillespieWorld`` and ``SpatiocyteWorld``.
+
+ """
+ import ecell4
+
+ vinfo = ecell4.core.load_version_information(filename)
+ if vinfo.startswith("ecell4-bd"):
+ return ecell4.bd.BDWorld(filename)
+ elif vinfo.startswith("ecell4-egfrd"):
+ return ecell4.egfrd.EGFRDWorld(filename)
+ elif vinfo.startswith("ecell4-meso"):
+ return ecell4.meso.MesoscopicWorld(filename)
+ elif vinfo.startswith("ecell4-ode"):
+ return ecell4.ode.ODEWorld(filename)
+ elif vinfo.startswith("ecell4-gillespie"):
+ return ecell4.gillespie.GillespieWorld(filename)
+ elif vinfo.startswith("ecell4-spatiocyte"):
+ return ecell4.spatiocyte.SpatiocyteWorld(filename)
+ elif vinfo == "":
+ raise RuntimeError("No version information was found in [{0}]".format(filename))
+ raise RuntimeError("Unkown version information [{0}]".format(vinfo))
+
+def get_factory(solver, *args):
+ import ecell4
+
+ if solver == 'ode':
+ return ecell4.ode.ODEFactory(*args)
+ elif solver == 'gillespie':
+ return ecell4.gillespie.GillespieFactory(*args)
+ elif solver == 'spatiocyte':
+ return ecell4.spatiocyte.SpatiocyteFactory(*args)
+ elif solver == 'meso':
+ return ecell4.meso.MesoscopicFactory(*args)
+ elif solver == 'bd':
+ return ecell4.bd.BDFactory(*args)
+ elif solver == 'egfrd':
+ return ecell4.egfrd.EGFRDFactory(*args)
+ else:
+ raise ValueError(
+ 'unknown solver name was given: ' + repr(solver)
+ + '. use ode, gillespie, spatiocyte, meso, bd or egfrd')
+
+def list_species(model, seeds=[]):
+ from ecell4.ode import ODENetworkModel
+ from ecell4 import Species
+ if isinstance(model, ODENetworkModel):
+ #XXX: A bit messy way
+ return sorted([sp.serial() for sp in model.list_species()])
+
+ if not isinstance(seeds, list):
+ seeds = list(seeds)
+
+ expanded = model.expand([Species(serial) for serial in seeds])
+ species_list = [sp.serial() for sp in expanded.list_species()]
+ species_list = sorted(set(seeds + species_list))
+ return species_list
+
+def run_simulation(
+ t, y0={}, volume=1.0, model=None, solver='ode',
+ is_netfree=False, species_list=None, without_reset=False,
+ return_type='matplotlib', opt_args=(), opt_kwargs={},
+ structures={}, observers=(), progressbar=0, rndseed=None,
+ factory=None, ## deprecated
+ **kwargs):
+ """Run a simulation with the given model and plot the result on IPython
+ notebook with matplotlib.
+
+ Parameters
+ ----------
+ t : array or Real
+ A sequence of time points for which to solve for 'm'.
+ y0 : dict
+ Initial condition.
+ volume : Real or Real3, optional
+ A size of the simulation volume.
+ Keyword 'v' is a shortcut for specifying 'volume'.
+ model : Model, optional
+ Keyword 'm' is a shortcut for specifying 'model'.
+ solver : str, tuple or Factory, optional
+ Solver type. Choose one from 'ode', 'gillespie', 'spatiocyte', 'meso',
+ 'bd' and 'egfrd'. Default is 'ode'.
+ When tuple is given, the first value must be str as explained above.
+ All the rest is used as arguments for the corresponding factory class.
+ Keyword 's' is a shortcut for specifying 'solver'.
+ species_list : list of str, optional
+ A list of names of Species observed. If None, log all.
+ Default is None.
+ return_type : str, optional
+ Choose a type of return value from 'array', 'observer',
+ 'matplotlib', 'nyaplot', 'world', 'dataframe' or None.
+ If None, return and plot nothing. Default is 'matplotlib'.
+ 'dataframe' requires numpy and pandas libraries.
+ Keyword 'r' is a shortcut for specifying 'return_type'.
+ opt_args: list, tuple or dict, optional
+ Arguments for plotting. If return_type suggests no plotting, just ignored.
+ opt_kwargs: dict, optional
+ Arguments for plotting. If return_type suggests no plotting or
+ opt_args is a list or tuple, just ignored.
+ i.e.) viz.plot_number_observer(obs, *opt_args, **opt_kwargs)
+ is_netfree: bool, optional
+ Whether the model is netfree or not. When a model is given as an
+ argument, just ignored. Default is False.
+ structures : dict, optional
+ A dictionary which gives pairs of a name and shape of structures.
+ Not fully supported yet.
+ observers : Observer or list, optional
+ A list of extra observer references.
+ progressbar : float, optional
+ A timeout for a progress bar in seconds.
+ When the value is not more than 0, show nothing.
+ Default is 0.
+ rndseed : int, optional
+ A random seed for a simulation.
+ This argument will be ignored when 'solver' is given NOT as a string.
+
+ Returns
+ -------
+ value : list, TimingNumberObserver, World or None
+ Return a value suggested by ``return_type``.
+ When ``return_type`` is 'array', return a time course data.
+ When ``return_type`` is 'observer', return an observer.
+ When ``return_type`` is 'world', return the last state of ``World``.
+ Return nothing if else.
+
+ """
+ for key, value in kwargs.items():
+ if key == 'r':
+ return_type = value
+ elif key == 'v':
+ volume = value
+ elif key == 's':
+ solver = value
+ elif key == 'm':
+ model = value
+ else:
+ raise ValueError(
+ "An unknown keyword argument was given [{}={}]".format(key, value))
+
+ import ecell4
+
+ if factory is not None:
+ # f = factory #XXX: will be deprecated in the future. just use solver
+ raise ValueError(
+ "Argument 'factory' is no longer available. Use 'solver' instead.")
+ elif isinstance(solver, str):
+ f = get_factory(solver)
+ elif isinstance(solver, collections.Iterable):
+ f = get_factory(*solver)
+ else:
+ f = solver
+
+ if rndseed is not None:
+ f = f.rng(ecell4.GSLRandomNumberGenerator(rndseed))
+
+ if model is None:
+ model = ecell4.util.decorator.get_model(is_netfree, without_reset)
+
+ if isinstance(volume, ecell4.Real3):
+ edge_lengths = volume
+ else:
+ L = ecell4.cbrt(volume)
+ edge_lengths = ecell4.Real3(L, L, L)
+
+ w = f.create_world(edge_lengths)
+
+ for (name, shape) in structures.items():
+ w.add_structure(ecell4.Species(name), shape)
+
+ if isinstance(w, ecell4.ode.ODEWorld):
+ # w.bind_to(model) # stop binding for ode
+ for serial, n in y0.items():
+ w.set_value(ecell4.Species(serial), n)
+ else:
+ w.bind_to(model)
+ for serial, n in y0.items():
+ w.add_molecules(ecell4.Species(serial), n)
+
+ if species_list is None:
+ species_list = list_species(model, y0.keys())
+
+ if not isinstance(t, collections.Iterable):
+ t = [float(t) * i / 100 for i in range(101)]
+
+ obs = ecell4.TimingNumberObserver(t, species_list)
+ sim = f.create_simulator(model, w)
+ # sim = f.create_simulator(w)
+
+ if not isinstance(observers, collections.Iterable):
+ observers = (observers, )
+ if return_type not in ('world', None):
+ observers = (obs, ) + tuple(observers)
+
+ if progressbar > 0:
+ from .progressbar import progressbar as pb
+ pb(sim, timeout=progressbar, flush=True).run(t[-1], observers)
+ else:
+ sim.run(t[-1], observers)
+
+ if return_type in ('matplotlib', 'm'):
+ if isinstance(opt_args, (list, tuple)):
+ ecell4.viz.plot_number_observer(obs, *opt_args, **opt_kwargs)
+ elif isinstance(opt_args, dict):
+ # opt_kwargs is ignored
+ ecell4.viz.plot_number_observer(obs, **opt_args)
+ else:
+ raise ValueError('opt_args [{}] must be list or dict.'.format(
+ repr(opt_args)))
+ elif return_type in ('nyaplot', 'n'):
+ if isinstance(opt_args, (list, tuple)):
+ ecell4.viz.plot_number_observer_with_nya(obs, *opt_args, **opt_kwargs)
+ elif isinstance(opt_args, dict):
+ # opt_kwargs is ignored
+ ecell4.viz.plot_number_observer_with_nya(obs, **opt_args)
+ else:
+ raise ValueError('opt_args [{}] must be list or dict.'.format(
+ repr(opt_args)))
+ elif return_type in ('observer', 'o'):
+ return obs
+ elif return_type in ('array', 'a'):
+ return obs.data()
+ elif return_type in ('dataframe', 'd'):
+ import pandas
+ import numpy
+ data = numpy.array(obs.data()).T
+ return pandas.concat([
+ pandas.DataFrame(dict(Time=data[0], Value=data[i + 1],
+ Species=sp.serial(), **opt_kwargs))
+ for i, sp in enumerate(obs.targets())])
+ elif return_type in ('world', 'w'):
+ return sim.world()
+
+def ensemble_simulations(N=1, *args, **kwargs):
+ """Deprecated"""
+ raise RuntimeError(
+ "This function was deprecated. Use ecell4.extra.ensemble.ensemble_simulations instread.")
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diff --git a/python/lib/ecell4/util/templates/init_cyjs.js b/python/lib/ecell4/util/templates/init_cyjs.js
new file mode 100644
index 0000000..2af157f
--- /dev/null
+++ b/python/lib/ecell4/util/templates/init_cyjs.js
@@ -0,0 +1,19 @@
+<script>
+if(window['cytoscape'] === undefined){
+ var paths = {
+ cytoscape: 'https://cdnjs.cloudflare.com/ajax/libs/cytoscape/2.6.10/cytoscape'
+ };
+
+ console.log('Begin loading all JavaScript libs...');
+ require.config({paths: paths});
+
+ require(['cytoscape'], function(cytoscape){
+ window['cytoscape'] = cytoscape;
+ console.log('Finished loading jQuery and Cytoscape.js.');
+
+ var event = document.createEvent("HTMLEvents");
+ event.initEvent("load_cytoscape", true, false);
+ window.dispatchEvent(event);
+ });
+}
+</script>
diff --git a/python/lib/ecell4/util/templates/movie.tmpl b/python/lib/ecell4/util/templates/movie.tmpl
new file mode 100644
index 0000000..c0489ab
--- /dev/null
+++ b/python/lib/ecell4/util/templates/movie.tmpl
@@ -0,0 +1,74 @@
+<html>
+ <head>
+ <script type="text/javascript">
+ //
+ // templ variables: model_id, data
+ // * model_id: uuid
+ // * data: array of array of hash
+ // [
+ // [{df: {x: [0,1,2,..,4], y: [], z: []}, t: 0}, {}],
+ // [],[],[],...
+ // ]
+ // * colors: array of string
+ // * names: array of string
+ // * options: hash
+ //
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://cdn.rawgit.com/domitry/elegans/15e85b0dafdb6f09181c1ee2f0c47218f6fd698d/release/elegans.min',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var stage = new Elegans.Stage(d3.select("#"+{{model_id}})[0][0], {{options}});
+ var data = {{data}};
+ var colors = {{colors}};
+ var names = {{names}};
+ var sizes = {{sizes}};
+
+ for(var i=0; i < data.length; i++){
+ Elegans.DataBase.add("database-particles"+String(i), data[i], "df", "t", 0)
+ stage.add(new Elegans.Particles("database-particles"+String(i), {
+ color: colors[i],
+ name: names[i],
+ size: sizes[i]
+ }));
+ }
+
+ stage.render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id={{model_id}}></div>
+ </body>
+</html>
diff --git a/python/lib/ecell4/util/templates/nya.tmpl b/python/lib/ecell4/util/templates/nya.tmpl
new file mode 100644
index 0000000..3e8ed15
--- /dev/null
+++ b/python/lib/ecell4/util/templates/nya.tmpl
@@ -0,0 +1,69 @@
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Nyaplot: [
+ 'https://rawgit.com/domitry/Nyaplotjs/master/release/nyaplot',
+ 'custom/nyaplot'
+ ],
+ svg2png: 'https://cdn.rawgit.com/domitry/svg2png/850731291ef598b201687ed5b1e215df248d8aeb/src/main'
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Nyaplot: {
+ deps: ['THREE'],
+ exports: 'Nyaplot'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["svg2png", "Nyaplot"], function(util){
+ console.log("Begin rendering...");
+ var models = {{model}};
+ Nyaplot.core.parse(models, '#{{model_id}}');
+
+ var div = d3.select('#{{model_id}}');
+ var svg = div.select('svg');
+
+ if({{to_png}}){
+ util.svg2uri(svg)
+ .then(function(uri){
+ svg.remove();
+ div
+ .append("img")
+ .attr("src", uri);
+ });
+ }
+
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="{{model_id}}"></div>
+ </body>
+</html>
diff --git a/python/lib/ecell4/util/templates/particles.tmpl b/python/lib/ecell4/util/templates/particles.tmpl
new file mode 100644
index 0000000..31cf4fc
--- /dev/null
+++ b/python/lib/ecell4/util/templates/particles.tmpl
@@ -0,0 +1,58 @@
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://cdn.rawgit.com/domitry/elegans/15e85b0dafdb6f09181c1ee2f0c47218f6fd698d/release/elegans.min',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {{ model }};
+ // Elegans.Embed.parse("#"+{{model_id}},model).render();
+ var stage = Elegans.Embed.parse("#"+{{model_id}},model);
+ stage.world.camera.position.set({{px}}, {{py}}, {{pz}});
+ stage.world.camera.rotation.set({{rx}}, {{ry}}, {{rz}});
+ stage.render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id={{model_id}}></div>
+ </body>
+</html>
diff --git a/python/lib/ecell4/util/templates/template.html b/python/lib/ecell4/util/templates/template.html
new file mode 100644
index 0000000..65c1e57
--- /dev/null
+++ b/python/lib/ecell4/util/templates/template.html
@@ -0,0 +1,62 @@
+<!DOCTYPE html>
+<html>
+<head>
+<meta charset=utf-8 />
+<title>Animated BFS</title>
+<style type="text/css">
+body {
+ font: 14px helvetica neue, helvetica, arial, sans-serif;
+}
+
+#{{uuid}} {
+ height: 500px;
+ width: 500px;
+ position: absolute;
+ left: 0;
+ top: 0;
+}
+</style>
+
+<script>
+(function(){
+
+function render(){
+$('#{{uuid}}').cytoscape({
+
+ elements: {
+ nodes: {{nodes}},
+
+ edges: {{edges}}
+ },
+
+ ready: function(){
+ window.cy = this;
+
+ var cyjson = "text/json;charset=utf-8," + encodeURIComponent(JSON.stringify(cy.json()));
+ $('<a href="data:' + cyjson + '" download="data.json">download JSON</a>').appendTo('#{{uuid}}');
+ }
+
+});
+};
+
+var before_render = function(){
+ if(window['cytoscape'] === undefined){
+ console.log("wait!");
+ window.addEventListener("load_cytoscape", before_render);
+ }else{
+ console.log("begin rendering!");
+ render();
+ }
+}
+
+before_render();
+
+})();
+</script>
+</head>
+<body>
+ <div id="{{uuid}}"></div>
+ <!-- When only #uuid div is placed on this page, the height of output-box on ipynb will be 0px. One line below will prevent that. -->
+ <div id="dammy" style="width:700px;height:500px">
+</body>
+</html>
diff --git a/python/lib/ecell4/util/viz.py b/python/lib/ecell4/util/viz.py
new file mode 100644
index 0000000..6480dfd
--- /dev/null
+++ b/python/lib/ecell4/util/viz.py
@@ -0,0 +1,2174 @@
+"""ecell4.util.viz: Visualizer of particles based on D3.js, THREE.js
+and Elegans.
+"""
+
+import os
+import uuid
+import json
+import base64
+import copy
+import random
+import types
+from tempfile import NamedTemporaryFile
+
+from .vizstyles import default_color_scale, matplotlib_color_scale, elegans_color_scale, attractive_mpl_color_scale
+
+
+def __on_ipython_notebook():
+ try:
+ import IPython.terminal.interactiveshell
+ if isinstance(get_ipython(), IPython.terminal.interactiveshell.TerminalInteractiveShell):
+ return False
+ except ImportError:
+ return False
+ except NameError:
+ return False
+ return True
+
+def plot_number_observer(*args, **kwargs):
+ """
+ Generate a plot from NumberObservers and show it.
+ See plot_number_observer_with_matplotlib and _with_nya for details.
+
+ Parameters
+ ----------
+ obs : NumberObserver (e.g. FixedIntervalNumberObserver)
+ interactive : bool, default False
+ Choose a visualizer. If False, show the plot with matplotlib.
+ If True (only available on IPython Notebook), show it with nyaplot.
+
+ Examples
+ --------
+ >>> plot_number_observer(obs1)
+ >>> plot_number_observer(obs1, interactive=True)
+
+ """
+ interactive = kwargs.pop('interactive', False)
+ if interactive:
+ plot_number_observer_with_nya(*args, **kwargs)
+ # elif __on_ipython_notebook():
+ # kwargs['to_png'] = True
+ # plot_number_observer_with_nya(*args, **kwargs)
+ else:
+ if kwargs.pop('to_png', None) is not None:
+ #XXX: Remove an option available only on nyaplot for the consistency
+ import warnings
+ warnings.warn(
+ "An option 'to_png' is not available with matplotlib. Just ignored.")
+ plot_number_observer_with_matplotlib(*args, **kwargs)
+
+def plot_world(*args, **kwargs):
+ """
+ Generate a plot from received instance of World and show it.
+ See also plot_world_with_elegans and plot_world_with_matplotlib.
+
+ Parameters
+ ----------
+ world : World or str
+ World or a HDF5 filename to render.
+ interactive : bool, default True
+ Choose a visualizer. If False, show the plot with matplotlib.
+ If True (only available on IPython Notebook), show it with elegans.
+
+ Examples
+ --------
+ >>> plot_world(w)
+ >>> plot_world(w, interactive=False)
+
+ """
+ interactive = kwargs.pop('interactive', True)
+ if interactive:
+ plot_world_with_elegans(*args, **kwargs)
+ else:
+ plot_world_with_matplotlib(*args, **kwargs)
+
+def plot_movie(*args, **kwargs):
+ """
+ Generate a movie from received instances of World and show them.
+ See also plot_movie_with_elegans and plot_movie_with_matplotlib.
+
+ Parameters
+ ----------
+ worlds : list of World
+ Worlds to render.
+ interactive : bool, default True
+ Choose a visualizer. If False, show the plot with matplotlib.
+ If True (only available on IPython Notebook), show it with elegans.
+
+ """
+ interactive = kwargs.pop('interactive', False)
+ if interactive:
+ plot_movie_with_elegans(*args, **kwargs)
+ else:
+ plot_movie_with_matplotlib(*args, **kwargs)
+
+def plot_trajectory(*args, **kwargs):
+ """
+ Generate a plot from received instance of TrajectoryObserver and show it
+ See also plot_trajectory_with_elegans and plot_trajectory_with_matplotlib.
+
+ Parameters
+ ----------
+ obs : TrajectoryObserver
+ TrajectoryObserver to render.
+ interactive : bool, default True
+ Choose a visualizer. If False, show the plot with matplotlib.
+ If True (only available on IPython Notebook), show it with elegans.
+
+ Examples
+ --------
+ >>> plot_trajectory(obs)
+ >>> plot_trajectory(obs, interactive=False)
+
+ """
+ interactive = kwargs.pop('interactive', True)
+ if interactive:
+ plot_trajectory_with_elegans(*args, **kwargs)
+ else:
+ plot_trajectory_with_matplotlib(*args, **kwargs)
+
+def plot_number_observer_with_matplotlib(*args, **kwargs):
+ """
+ Generate a plot from NumberObservers and show it on IPython notebook
+ with matplotlib.
+
+ Parameters
+ ----------
+ obs : NumberObserver (e.g. FixedIntervalNumberObserver)
+ fmt : str, optional
+ opt : dict, optional
+ matplotlib plot options.
+
+ Examples
+ --------
+ >>> plot_number_observer(obs1)
+ >>> plot_number_observer(obs1, 'o')
+ >>> plot_number_observer(obs1, obs2, obs3, {'linewidth': 2})
+ >>> plot_number_observer(obs1, 'k-', obs2, 'k--')
+
+ """
+ import matplotlib.pylab as plt
+ import numpy
+ import collections
+
+ special_keys = ("xlim", "ylim", "xlabel", "ylabel", "legend", "x", "y")
+ plot_opts = {key: value for key, value in kwargs.items()
+ if key not in special_keys}
+
+ if 'axes.prop_cycle' in plt.rcParams.keys():
+ color_cycle = [prop['color'] for prop in plt.rcParams['axes.prop_cycle']]
+ else:
+ color_cycle = plt.rcParams['axes.color_cycle']
+
+ if "y" in kwargs.keys() and isinstance(kwargs["y"], str):
+ kwargs["y"] = (kwargs["y"], )
+
+ fig = plt.figure()
+ ax = fig.add_subplot(111)
+
+ if len(args) > 1 and isinstance(args[1], str):
+ if len(args) % 2 == 0:
+ observers = [(args[i], args[i + 1]) for i in range(0, len(args), 2)]
+ else:
+ observers = [(args[i], args[i + 1]) for i in range(0, len(args) - 1, 2)]
+ observers.append(args[-1], None)
+ else:
+ observers = [(obs, None) for obs in args]
+
+ color_map = {}
+ data, xidx = None, 0
+ for obs, fmt in observers:
+ if isinstance(obs, types.FunctionType):
+ if data is None:
+ raise ValueError("A function must be given after an observer.")
+ y = [obs(xi) for xi in data[xidx]]
+ opts = plot_opts.copy()
+ label = obs.__name__
+ opts["label"] = label
+ if label not in color_map.keys():
+ color_map[label] = color_cycle[len(color_map) % len(color_cycle)]
+ opts["label"] = label
+ opts["color"] = color_map[label]
+ if fmt is None:
+ ax.plot(data[xidx], y, **opts)
+ else:
+ ax.plot(data[xidx], y, fmt, **opts)
+ continue
+
+ data = numpy.array(obs.data()).T
+
+ try:
+ err = obs.error().T
+ except AttributeError:
+ err = None
+
+ if "x" in kwargs.keys():
+ targets = [sp.serial() for sp in obs.targets()]
+ if kwargs["x"] not in targets:
+ raise ValueError("[{0}] given as 'x' was not found.".fomrat(kwargs["x"]))
+ xidx = targets.index(kwargs["x"]) + 1
+ else:
+ xidx = 0
+
+ if "y" in kwargs.keys():
+ targets = [sp.serial() for sp in obs.targets()]
+ targets = [(targets.index(serial), serial)
+ for serial in kwargs["y"] if serial in targets]
+ else:
+ targets = [sp.serial() for sp in obs.targets()]
+ targets = list(enumerate(targets))
+ targets.sort(key=lambda x: x[1])
+
+ for idx, serial in targets:
+ opts = plot_opts.copy()
+
+ label = serial
+ if len(label) > 0 and label[0] == '_':
+ label = '$\_$' + label[1:] # XXX: lazy escaping for a special character
+ if label not in color_map.keys():
+ color_map[label] = color_cycle[len(color_map) % len(color_cycle)]
+ opts["label"] = label
+ opts["color"] = color_map[label]
+
+ if err is None:
+ if fmt is None:
+ ax.plot(data[xidx], data[idx + 1], **opts)
+ else:
+ ax.plot(data[xidx], data[idx + 1], fmt, **opts)
+ else:
+ if fmt is None:
+ ax.errorbar(data[xidx], data[idx + 1],
+ xerr=(None if xidx == 0 else err[xidx]), yerr=err[idx + 1],
+ **opts)
+ else:
+ ax.errorbar(data[xidx], data[idx + 1],
+ xerr=(None if xidx == 0 else err[xidx]), yerr=err[idx + 1],
+ fmt=fmt, **opts)
+
+ # if "legend" not in kwargs.keys() or kwargs["legend"]:
+ # ax.legend(*ax.get_legend_handles_labels(), loc="best", shadow=True)
+ if "legend" not in kwargs.keys() or (kwargs["legend"] is not None and kwargs["legend"] is not False):
+ legend_opts = {"loc": "best", "shadow": True}
+ if "legend" in kwargs and isinstance(kwargs["legend"], dict):
+ legend_opts.update(kwargs["legend"])
+ ax.legend(*ax.get_legend_handles_labels(), **legend_opts)
+
+ if "xlabel" in kwargs.keys():
+ ax.set_xlabel(kwargs["xlabel"])
+ elif "x" in kwargs.keys():
+ ax.set_xlabel("The Number of Molecules [{0}]".format(kwargs["x"]))
+ else:
+ ax.set_xlabel("Time")
+ if "ylabel" in kwargs.keys():
+ ax.set_ylabel(kwargs["ylabel"])
+ else:
+ ax.set_ylabel("The Number of Molecules")
+ if "xlim" in kwargs.keys():
+ ax.set_xlim(kwargs["xlim"])
+ if "ylim" in kwargs.keys():
+ ax.set_ylim(kwargs["ylim"])
+ plt.show()
+
+def plot_number_observer_with_nya(obs, config={}, width=600, height=400, x=None, y=None, to_png=False):
+ """
+ Generate a plot from NumberObservers and show it on IPython notebook
+ with nyaplot.
+
+ Parameters
+ ----------
+ obs : NumberObserver (e.g. FixedIntervalNumberObserver)
+ config : dict, optional
+ A config data for coloring. The dictionary will be updated during this plot.
+ width : int, optional
+ height : int, optional
+ x : str, optional
+ A serial for x-axis. If None, x-axis corresponds time.
+ y : str or list of str
+ Serials for y axis.
+
+ """
+ from IPython.core.display import display, HTML
+ import numpy
+
+ config = {}
+ color_scale = default_color_scale(config=config)
+
+ data1, data2 = [], []
+ data = numpy.array(obs.data())
+
+ if x is None:
+ xidx = 0
+ else:
+ tmp = [sp.serial() for sp in obs.targets()]
+ if x not in tmp:
+ raise ValueError("[{0}] given as 'x' was not found.".fomrat(x))
+ xidx = tmp.index(x) + 1
+
+ if y is None:
+ targets = [sp.serial() for sp in obs.targets()]
+ targets = list(enumerate(targets))
+ targets.sort(key=lambda x: x[1])
+ else:
+ if isinstance(y, str):
+ y = (y, )
+ targets = [sp.serial() for sp in obs.targets()]
+ targets = [(targets.index(serial), serial)
+ for serial in y if serial in targets]
+
+ for line in data:
+ tmp = {"x": line[xidx]}
+ for i, (idx, serial) in enumerate(targets):
+ tmp["y{0}".format(i + 1)] = line[idx + 1]
+ data1.append(tmp)
+ for i, (idx, serial) in enumerate(targets):
+ label = serial
+ tmp = {"type": "line", "data": "data1",
+ "options": {"x": "x", "y": "y{0}".format(i + 1),
+ "stroke_width": 2, "title": label,
+ "color": color_scale.get_color(label)}}
+ data2.append(tmp)
+
+ xmin, xmax = data.T[xidx].min(), data.T[xidx].max()
+ yview = data.T.take([idx + 1 for idx, serial in targets], axis=0)
+ ymin, ymax = yview.min(), yview.max()
+
+ model = {
+ "data": {"data1": data1},
+ "panes": [{"type": 'rectangular',
+ "diagrams": data2,
+ "options": {"width": width, "height": height, "xrange": [xmin, xmax],
+ "yrange": [ymin, ymax], "legend": True, "zoom": True}}]}
+ model_id = 'viz{0:s}'.format(str(uuid.uuid4()))
+ display(HTML(generate_html(
+ {'model': json.dumps(model), 'model_id': model_id, 'to_png': json.dumps(to_png)},
+ '/templates/nya.tmpl')))
+
+def __parse_world(
+ world, radius=None, species_list=None, max_count=None,
+ predicator=None):
+ """
+ Private function to parse world. Return infomation about particles
+ (name, coordinates and particle size) for each species.
+
+ """
+ from ecell4 import Species
+
+ if species_list is None:
+ species_list = [
+ p.species().serial() for pid, p in world.list_particles()]
+ species_list = sorted(
+ set(species_list), key=species_list.index) # XXX: pick unique ones
+
+ species = []
+ for name in species_list:
+ particles = [
+ {'pos': p.position(), 'r': p.radius()}
+ for pid, p in world.list_particles(Species(name))
+ if predicator is None or predicator(pid, p)]
+ # particles = [
+ # {'pos': p.position(), 'r': p.radius()}
+ # for pid, p in world.list_particles()
+ # if (p.species().serial() == name and
+ # (predicator is None or predicator(pid, p)))]
+
+ if len(particles) == 0:
+ continue
+
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+
+ data = {
+ 'x': [p['pos'][0] for p in particles],
+ 'y': [p['pos'][1] for p in particles],
+ 'z': [p['pos'][2] for p in particles]
+ }
+
+ # assume that all particles belong to one species have the same radius
+ r = max([p['r'] for p in particles]) if radius is None else radius
+ r = r if r > 0 else min(world.edge_lengths()) * 0.005
+ size = 30.0 / max(world.edge_lengths()) * r
+
+ species.append({
+ 'name': name,
+ 'data': data,
+ 'size': size
+ })
+
+ return species
+
+def __get_range_of_world(world, scale=1.0):
+ edge_lengths = world.edge_lengths() * scale
+ max_length = max(tuple(edge_lengths))
+
+ rangex = [(edge_lengths[0] - max_length) * 0.5,
+ (edge_lengths[0] + max_length) * 0.5]
+ rangey = [(edge_lengths[1] - max_length) * 0.5,
+ (edge_lengths[1] + max_length) * 0.5]
+ rangez = [(edge_lengths[2] - max_length) * 0.5,
+ (edge_lengths[2] + max_length) * 0.5]
+
+ return {'x': rangex, 'y': rangey, 'z': rangez}
+
+def __get_range_of_trajectories(data, plot_range=None):
+ from ecell4 import Real3
+
+ if plot_range is None:
+ if len(data) == 0:
+ xmin, xmax, ymin, ymax, zmin, zmax = 0, 1, 0, 1, 0, 1
+ else:
+ xmin, xmax, ymin, ymax, zmin, zmax = None, None, None, None, None, None
+
+ for i, traj in enumerate(data):
+ xarr, yarr, zarr = [], [], []
+ for pos in traj:
+ xarr.append(pos[0])
+ yarr.append(pos[1])
+ zarr.append(pos[2])
+
+ if xmin is None:
+ if len(traj) > 0:
+ xmin, xmax = min(xarr), max(xarr)
+ ymin, ymax = min(yarr), max(yarr)
+ zmin, zmax = min(zarr), max(zarr)
+ else:
+ xmin, xmax = min([xmin] + xarr), max([xmax] + xarr)
+ ymin, ymax = min([ymin] + yarr), max([ymax] + yarr)
+ zmin, zmax = min([zmin] + zarr), max([zmax] + zarr)
+
+ max_length = max(xmax - xmin, ymax - ymin, zmax - zmin)
+ rangex = [(xmin + xmax - max_length) * 0.5,
+ (xmin + xmax + max_length) * 0.5]
+ rangey = [(ymin + ymax - max_length) * 0.5,
+ (ymin + ymax + max_length) * 0.5]
+ rangez = [(zmin + zmax - max_length) * 0.5,
+ (zmin + zmax + max_length) * 0.5]
+
+ return {'x': rangex, 'y': rangey, 'z': rangez}
+ elif isinstance(plot_range, dict):
+ return plot_range
+ elif isinstance(plot_range, (list, tuple)):
+ if len(plot_range) != 3:
+ raise ValueError(
+ 'The size of plot_range [{}] must be 3.'.format(len(plot_range)))
+ elif (isinstance(plot_range[0], (list, tuple)) and
+ isinstance(plot_range[1], (list, tuple)) and
+ isinstance(plot_range[2], (list, tuple))):
+ return {'x': plot_range[0], 'y': plot_range[1], 'z': plot_range[2]}
+ else:
+ return {'x': (0, plot_range[0]),
+ 'y': (0, plot_range[1]),
+ 'z': (0, plot_range[2])}
+ elif isinstance(plot_range, Real3):
+ return {'x': (0, plot_range[0]),
+ 'y': (0, plot_range[1]),
+ 'z': (0, plot_range[2])}
+ else:
+ raise ValueError(
+ 'plot_range must be list, tuple or dict. [{}] was given.'.format(
+ repr(plot_range)))
+
+def plot_movie_with_elegans(
+ worlds, radius=None, width=500, height=500, config={}, grid=False,
+ species_list=None):
+ """
+ Generate a movie from received instances of World and show them
+ on IPython notebook.
+
+ Parameters
+ ----------
+ worlds : list of World
+ Worlds to render.
+ radius : float, default None
+ If this value is set, all particles in the world will be rendered
+ as if their radius are the same.
+ width : float, default 500
+ Width of the plotting area.
+ height : float, default 500
+ Height of the plotting area.
+ config : dict, default {}
+ Dict for configure default colors. Its values are colors unique
+ to each speices. The dictionary will be updated during this plot.
+ Colors included in config dict will never be used for other speices.
+ species_list : array of string, default None
+ If set, plot_movie will not search the list of species
+
+ """
+ from IPython.core.display import display, HTML
+ from jinja2 import Template
+
+ data = {}
+ sizes = {}
+ for i, world in enumerate(worlds):
+ species = __parse_world(world, radius, species_list)
+ for species_info in species:
+ if data.get(species_info['name']) is None:
+ data[species_info['name']] = []
+ data[species_info['name']].append({
+ 'df': species_info['data'],
+ 't': i
+ })
+ sizes[species_info['name']] = species_info['size']
+
+ options = {
+ 'player': True,
+ 'autorange': False,
+ 'space_mode': 'wireframe',
+ 'grid': grid,
+ 'range': __get_range_of_world(worlds[0])
+ }
+
+ model_id = '"movie' + str(uuid.uuid4()) + '"'
+ color_scale = default_color_scale(config=config)
+
+ display(HTML(generate_html({
+ 'model_id': model_id,
+ 'names': json.dumps(list(data.keys())),
+ 'data': json.dumps(list(data.values())),
+ 'colors': json.dumps([color_scale.get_color(name)
+ for name in data.keys()]),
+ 'sizes': json.dumps([sizes[name] for name in data.keys()]),
+ 'options': json.dumps(options)
+ }, '/templates/movie.tmpl')))
+
+def plot_world_with_elegans(
+ world, radius=None, width=350, height=350, config={}, grid=True,
+ wireframe=False, species_list=None, debug=None, max_count=1000,
+ camera_position=(-22, 23, 32), camera_rotation=(-0.6, 0.5, 0.6),
+ return_id=False, predicator=None):
+ """
+ Generate a plot from received instance of World and show it on IPython notebook.
+ This method returns the instance of dict that indicates color setting
+ for each speices. You can use the dict as the parameter of plot_world,
+ in order to use the same colors in another plot.
+
+ Parameters
+ ----------
+ world : World or str
+ World or a HDF5 filename to render.
+ radius : float, default None
+ If this value is set, all particles in the world will be rendered
+ as if their radius are the same.
+ width : float, default 350
+ Width of the plotting area.
+ height : float, default 350
+ Height of the plotting area.
+ config : dict, default {}
+ Dict for configure default colors. Its values are colors unique
+ to each speices. The dictionary will be updated during this plot.
+ Colors included in config dict will never be used for other speices.
+ species_list : array of string, default None
+ If set, plot_world will not search the list of species.
+ max_count : Integer, default 1000
+ The maximum number of particles to show for each species.
+ debug : array of dict, default []
+ *** EXPERIMENTAL IMPRIMENTATION ***
+ Example:
+ >> [{'type': 'box', 'x': 10, 'y': 10, 'z': 10, 'options': {'width': 1, 'height': 1}}]
+ type: 'box', 'plane', 'sphere', and 'cylinder'
+ x, y, z: float
+ options:
+ box: width, height, depth
+ plane: width, height
+ sphere: radius
+ cylinder: radius, height
+ camera_position : tuple, default (-22, 23, 32)
+ camera_rotaiton : tuple, default (-0.6, 0.5, 0.6)
+ Initial position and rotation of camera.
+ return_id : bool, default False
+ If True, return a model id, which is required for `to_png` function.
+
+ """
+ from IPython.core.display import display, HTML
+ from .simulation import load_world
+
+ if isinstance(world, str):
+ world = load_world(world)
+
+ species = __parse_world(world, radius, species_list, max_count, predicator)
+ color_scale = default_color_scale(config=config)
+ plots = []
+
+ for species_info in species:
+ plots.append({
+ 'type': 'Particles',
+ 'data': species_info['data'],
+ 'options': {
+ 'name': species_info['name'],
+ 'color': color_scale.get_color(species_info['name']),
+ 'size': species_info['size']
+ }
+ })
+
+ if debug is not None:
+ data = {'type': [], 'x': [], 'y': [], 'z': [], 'options': []}
+ for obj in debug:
+ for k, v in obj.items():
+ data[k].append(v)
+
+ plots.append({
+ 'type': 'DebugObject',
+ 'data': data,
+ 'options': {}
+ })
+
+ model = {
+ 'plots': plots,
+ 'options': {
+ 'world_width': width,
+ 'world_height': height,
+ 'range': __get_range_of_world(world),
+ 'autorange': False,
+ 'grid': grid,
+ 'save_image': True
+ # 'save_image': False
+ }
+ }
+
+ if wireframe:
+ model['options']['space_mode'] = 'wireframe'
+
+ model_id = '"viz' + str(uuid.uuid4()) + '"'
+ display(HTML(generate_html(
+ {'model': json.dumps(model), 'model_id': model_id,
+ 'px': camera_position[0], 'py': camera_position[1], 'pz': camera_position[2],
+ 'rx': camera_rotation[0], 'ry': camera_rotation[1], 'rz': camera_rotation[2]},
+ '/templates/particles.tmpl')))
+
+ if return_id:
+ return model_id
+
+def to_png(plot_id):
+ from IPython.display import display, HTML
+ my_uuid = "\"png" + str(uuid.uuid4()) + "\""
+
+ js = """
+<script>
+ function searchCell(uuid){
+ var n = IPython.notebook.ncells();
+ for(var i=0; i<n; i++){
+ var cell = IPython.notebook.get_cell(i);
+ if(typeof cell.output_area != "undefined"){
+ var outputs = cell.output_area.outputs.filter(function(out){
+console.log("Hi!");
+ var html = out.data["text/html"];
+ if(typeof html == "undefined")return false;
+ if(html.includes(uuid))return true;
+ return false;
+ });
+ if(outputs.length>0)return cell;
+ }
+ }
+ return null;
+ }
+
+ var vis_id = %s;
+ var my_uuid = %s;
+ var vis_div = d3.select("#" + vis_id);
+ var my_div = d3.select("#" + my_uuid);
+
+ var canvas = vis_div.select("canvas").node();
+ var context = canvas.getContext("experimental-webgl", {preserveDrawingBuffer: true});
+ var uri = canvas.toDataURL('image/png');
+
+ my_div.append("img").attr("src", uri);
+
+ window.setTimeout(function(){
+ if(typeof window.IPython != "undefined"){
+ try{
+ var html = my_div.node().outerHTML;
+ var cell = searchCell(my_uuid);
+ if(cell == null)throw new Error("The cell whose id is " + my_uuid + " not found.");
+ cell.output_area.outputs[0].data["text/html"] = html;
+ }
+ catch(e){
+ console.warn("Maybe the front-end API of Jupyter has changed. message:" + e.message);
+ }
+ }
+}, 0);
+
+</script>
+<div id=%s></div>
+ """%(plot_id, my_uuid, my_uuid)
+ display(HTML(js))
+
+
+def plot_dense_array(
+ arr, length=256, ranges=None, colors=["#a6cee3", "#fb9a99"], grid=False, camera_position=(-22, 23, 32), camera_rotation=(-0.6, 0.5, 0.6)):
+ """
+ Volume renderer
+
+ Parameters
+ ----------
+ arr : list of numpy.array
+ i.e. [array([[1,2,3], [2,3,4]]), array([[1,2,3]])]
+ ranges : list of tuple
+ ranges for x, y, and z axis
+ i.e. [(-100, 100), (-100, 100), (-100, 100)]
+ colors : list of string
+ colors for species
+ length : int
+ length of the texture
+ 256 or 64
+ camera_position : tuple, default (-22, 23, 32)
+ camera_rotaiton : tuple, default (-0.6, 0.5, 0.6)
+ Initial position and rotation of camera.
+
+ """
+ import numpy
+ from PIL import Image
+ from base64 import b64encode
+ from tempfile import TemporaryFile
+ from math import sqrt
+ from IPython.core.display import display, HTML
+ from functools import reduce
+
+ # unfold 3d box into 2d grid
+ def unfold(arr, dtype=None):
+ dtype = arr.dtype if dtype is None else dtype
+ i = sqrt(arr.shape[2])
+ f_per_row, f_per_column = i, i
+ # single channel (luminance)
+ try:
+ depth, height, width = arr.shape[:]
+ arr = arr.reshape((depth*height, width))
+ new_arr = numpy.empty((height*f_per_column, width*f_per_row), dtype=dtype)
+ # multi channel (RGB)
+ except ValueError:
+ depth, height, width, channel = arr.shape
+ arr = arr.reshape((depth*height, width, channel))
+ new_arr = numpy.empty((height*f_per_column, width*f_per_row, channel), dtype=dtype)
+ for h in range(0, int(f_per_column)):
+ for w in range(0, int(f_per_row)):
+ val = arr[(f_per_row*h+w)*height : (f_per_row*h+w+1)*height]
+ new_arr[h*height : (h+1)*height, w*width : (w+1)*width] = val
+ return new_arr
+
+ def hist(arr, ranges, length, color):
+ # create sample
+ hist, bins = numpy.histogramdd(arr, bins=tuple([length]*3), range=tuple(ranges))
+ # standardize value
+ colors = [int(color[1:][i*2:(i+1)*2], 16) for i in range(0, 3)]
+ len1d = reduce(lambda val, memo: memo*val, hist.shape, 1)
+ arr = [((val/numpy.max(hist))*(hist.copy())).reshape(len1d) for val in colors]
+ # add blue and green
+ return numpy.array(arr, dtype=numpy.int8).transpose().reshape(tuple(list(hist.shape) + [3]))
+ ranges = ranges if ranges is not None else [(numpy.min(a), numpy.max(a)) for a in numpy.array(arr).reshape((sum(map(lambda a: len(a), arr)), 3)).transpose()]
+
+ hist_arr = [hist(a, ranges, length, colors[i]) for i, a in enumerate(arr)]
+ compressed = reduce(lambda p, n: p+n, hist_arr)
+
+ img = Image.fromarray(unfold(compressed), "RGB")
+ fp = TemporaryFile("r+b")
+ img.save(fp, "PNG")
+ fp.seek(0)
+ encoded_url = "data:image/png;base64," + b64encode(fp.read())
+
+ model = {
+ 'plots': [{
+ 'type': 'Volume',
+ 'data': encoded_url,
+ 'options': {
+ 'name': "",
+ 'width': length,
+ 'height': length,
+ 'depth': length,
+ 'f_per_row': sqrt(length),
+ 'f_per_column': sqrt(length)
+ }
+ }],
+ 'options': {
+ 'grid': grid,
+ 'save_image': True
+ }
+ }
+
+ model_id = '"viz' + str(uuid.uuid4()) + '"'
+ display(HTML(generate_html(
+ {'model': json.dumps(model), 'model_id': model_id,
+ 'px': camera_position[0], 'py': camera_position[1], 'pz': camera_position[2],
+ 'rx': camera_rotation[0], 'ry': camera_rotation[1], 'rz': camera_rotation[2]},
+ '/templates/particles.tmpl')))
+
+def generate_html(keywords, tmpl_path):
+ """
+ Generate static html file from JSON model and its own id.
+
+ Parameters
+ ----------
+ model : dict
+ JSON model from which ecell4.viz generates a plot.
+ model_id : string
+ Unique id for the plot.
+
+ Returns
+ -------
+ html :
+ A HTML object
+ """
+ from jinja2 import Template
+
+ path = os.path.abspath(os.path.dirname(__file__)) + tmpl_path
+ template = Template(open(path).read())
+ html = template.render(**keywords)
+ return html
+
+
+def plot_trajectory_with_elegans(
+ obs, width=350, height=350, config={}, grid=True, wireframe=False,
+ max_count=10, camera_position=(-22, 23, 32), camera_rotation=(-0.6, 0.5, 0.6),
+ plot_range=None):
+ """
+ Generate a plot from received instance of TrajectoryObserver and show it
+ on IPython notebook.
+
+ Parameters
+ ----------
+ obs : TrajectoryObserver
+ TrajectoryObserver to render.
+ width : float, default 350
+ Width of the plotting area.
+ height : float, default 350
+ Height of the plotting area.
+ config : dict, default {}
+ Dict for configure default colors. Its values are colors unique
+ to each particle. The dictionary will be updated during this plot.
+ Colors included in config dict will never be used for other particles.
+ camera_position : tuple, default (-30, 31, 42)
+ camera_rotaiton : tuple, default (-0.6, 0.5, 0.6)
+ Initial position and rotation of camera.
+ plot_range : tuple, default None
+ Range for plotting. A triplet of pairs suggesting (rangex, rangey, rangez).
+ If None, the minimum volume containing all the trajectories is used.
+
+ """
+ from IPython.core.display import display, HTML
+
+ color_scale = default_color_scale(config=config)
+ plots = []
+
+ xmin, xmax, ymin, ymax, zmin, zmax = None, None, None, None, None, None
+
+ data = obs.data()
+ if max_count is not None and len(data) > max_count:
+ data = random.sample(data, max_count)
+
+ for i, y in enumerate(data):
+ xarr, yarr, zarr = [], [], []
+ for pos in y:
+ xarr.append(pos[0])
+ yarr.append(pos[1])
+ zarr.append(pos[2])
+
+ if xmin is None:
+ if len(y) > 0:
+ xmin, xmax = min(xarr), max(xarr)
+ ymin, ymax = min(yarr), max(yarr)
+ zmin, zmax = min(zarr), max(zarr)
+ else:
+ xmin, xmax = min([xmin] + xarr), max([xmax] + xarr)
+ ymin, ymax = min([ymin] + yarr), max([ymax] + yarr)
+ zmin, zmax = min([zmin] + zarr), max([zmax] + zarr)
+
+ name = str(i + 1)
+ c = color_scale.get_color(name)
+ plots.append({
+ 'type': 'Line',
+ 'data': {'x': xarr, 'y': yarr, 'z': zarr},
+ 'options': {
+ 'name': name,
+ 'thickness': 2, # XXX: 'thikness' doesn't work on Windows
+ 'colors': [c, c]}
+ })
+
+ if plot_range is None:
+ if xmin is None:
+ xmin, xmax, ymin, ymax, zmin, zmax = 0, 1, 0, 1, 0, 1
+
+ max_length = max(xmax - xmin, ymax - ymin, zmax - zmin)
+ rangex = [(xmin + xmax - max_length) * 0.5,
+ (xmin + xmax + max_length) * 0.5]
+ rangey = [(ymin + ymax - max_length) * 0.5,
+ (ymin + ymax + max_length) * 0.5]
+ rangez = [(zmin + zmax - max_length) * 0.5,
+ (zmin + zmax + max_length) * 0.5]
+ wrange = {'x': rangex, 'y': rangey, 'z': rangez}
+ else:
+ wrange = __get_range_of_trajectories(None, plot_range)
+
+ model = {
+ 'plots': plots,
+ 'options': {
+ 'world_width': width,
+ 'world_height': height,
+ 'range': wrange,
+ 'autorange': False,
+ 'grid': grid,
+ 'save_image': True
+ }
+ }
+
+ if wireframe:
+ model['options']['space_mode'] = 'wireframe'
+
+ model_id = '"viz' + str(uuid.uuid4()) + '"'
+ display(HTML(generate_html(
+ {'model': json.dumps(model), 'model_id': model_id,
+ 'px': camera_position[0], 'py': camera_position[1], 'pz': camera_position[2],
+ 'rx': camera_rotation[0], 'ry': camera_rotation[1], 'rz': camera_rotation[2]},
+ '/templates/particles.tmpl')))
+
+def logo(x=1, y=None):
+ if not isinstance(x, int):
+ x = 1
+ else:
+ x = min(10, max(1, x))
+ if y is None or not isinstance(y, int):
+ y = 1
+ else:
+ y = min(10, max(1, y))
+
+ from IPython.core.display import display, HTML, Javascript
+
+ template = """<script type="text/javascript">
+ var y = 0;
+ var running = false, stop = true;
+ var base64a = ["%s", "%s", "%s", "%s", "%s",
+ "%s", "%s", "%s", "%s", "%s",
+ "%s", "%s", "%s", "%s", "%s"];
+ var maxcnt = base64a.length;
+ var timer_id;
+
+ function move() {
+ if (running)
+ {
+ y = (y + 1) %% maxcnt;
+ var logos = document.getElementsByName('ecelllogo');
+ for (var i = 0; i < logos.length; i++) {
+ logos[i].src = "data:image/png;base64," + base64a[y + 1];
+ }
+ if (stop && y == maxcnt - 1) {
+ // clearInterval(id);
+ running = false;
+ stop = true;
+ }
+ }
+ }
+
+ function action() {
+ if (!stop) {
+ stop = true;
+ }
+ else if (!running) {
+ running = true;
+ stop = false;
+ if (timer_id != undefined) {
+ clearInterval(timer_id);
+ }
+ timer_id = setInterval('move();', 120);
+ }
+ }
+ </script>
+ %s
+ """
+
+ filenames = [
+ os.path.join(os.path.abspath(os.path.dirname(__file__)),
+ '/templates/ecelllogo/logo%02d.png' % (i + 1))
+ for i in range(15)]
+ base64s = [
+ base64.b64encode(open(filename, 'rt').read())
+ for filename in filenames]
+ img_html = ('<img name="ecelllogo" style="position:relative;'
+ + ' left:0px;" alt="ecelllogo"'
+ + ' src="data:image/png;base64,%s"' % (base64s[0])
+ + ' onClick="action();" />')
+ h = HTML(template % tuple(base64s + [("<p>%s</p>" % (img_html * x)) * y]))
+ display(h)
+
+def anim_to_html(anim, filename=None, fps=6, crf=10, bitrate='1M'):
+ VIDEO_TAG = """<video controls>
+ <source src="data:video/x-webm;base64,{0}" type="video/webm">
+ Your browser does not support the video tag.
+ </video>"""
+ import base64
+
+ if not hasattr(anim, '_encoded_video'):
+ if filename is None:
+ f = NamedTemporaryFile(suffix='.webm', delete=False)
+ filename = f.name
+ f.close()
+ # anim.save(filename, fps=fps, extra_args=['-vcodec', 'libvpx'])
+ anim.save(filename, fps=fps, codec='libvpx', extra_args=['-crf', str(crf), '-b:v', bitrate])
+ # anim.save(filename, writer='mencoder', fps=fps, extra_args=['-lavcopts', 'vcodec=libvpx'])
+ video = open(filename, "rb").read()
+ os.remove(filename)
+ # with NamedTemporaryFile(suffix='.webm') as f:
+ # anim.save(f.name, fps=fps, extra_args=['-vcodec', 'libvpx'])
+ # video = open(f.name, "rb").read()
+ else:
+ with open(filename, 'w') as f:
+ anim.save(f.name, fps=fps, extra_args=['-vcodec', 'libvpx'])
+ video = open(f.name, "rb").read()
+ # anim._encoded_video = video.encode("base64")
+ anim._encoded_video = base64.encodestring(video).decode('utf-8')
+ return VIDEO_TAG.format(anim._encoded_video)
+
+def display_anim(ani, output=None, fps=6, crf=10, bitrate='1M'):
+ if output is None:
+ from IPython.display import display, HTML
+ display(HTML(anim_to_html(ani, output, fps=fps, crf=crf, bitrate=bitrate)))
+ elif os.path.splitext(output.lower())[1] == '.webm':
+ ani.save(output, fps=fps, codec='libvpx', extra_args=['-crf', str(crf), '-b:v', bitrate])
+ elif os.path.splitext(output.lower())[1] == '.mp4':
+ ani.save(output, fps=fps, codec='mpeg4', extra_args=['-crf', str(crf), '-b:v', bitrate])
+ else:
+ raise ValueError(
+ "An output filename is only accepted with extension '.webm' or 'mp4'.")
+
+def __prepare_mplot3d_with_matplotlib(
+ wrange, figsize, grid, wireframe, angle, noaxis):
+ from mpl_toolkits.mplot3d import Axes3D
+ import matplotlib.pyplot as plt
+
+ fig = plt.figure(figsize=(figsize, figsize))
+ ax = fig.gca(projection='3d')
+ ax.set_aspect('equal')
+
+ if wireframe:
+ ax.w_xaxis.set_pane_color((0, 0, 0, 0))
+ ax.w_yaxis.set_pane_color((0, 0, 0, 0))
+ ax.w_zaxis.set_pane_color((0, 0, 0, 0))
+
+ ax.grid(grid)
+ ax.set_xlim(*wrange['x'])
+ ax.set_ylim(*wrange['y'])
+ ax.set_zlim(*wrange['z'])
+ ax.set_xlabel('X')
+ ax.set_ylabel('Y')
+ ax.set_zlabel('Z')
+
+ if noaxis:
+ ax.set_axis_off()
+
+ if angle is not None:
+ ax.azim, ax.elev, ax.dist = angle
+
+ return (fig, ax)
+
+def __scatter_world_with_matplotlib(
+ world, ax, species_list, marker_size, max_count, **kwargs):
+ from ecell4 import Species
+ color_scale = matplotlib_color_scale()
+
+ scatters, plots = [], []
+ for i, name in enumerate(species_list):
+ xs, ys, zs = [], [], []
+ particles = world.list_particles_exact(Species(name))
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+ for pid, p in particles:
+ pos = p.position()
+ xs.append(pos[0])
+ ys.append(pos[1])
+ zs.append(pos[2])
+ c = color_scale.get_color(name)
+ scatters.append(
+ ax.scatter(
+ xs, ys, zs,
+ marker='o', s=(2 ** marker_size), lw=0, c=c,
+ label=name, **kwargs))
+ plots.extend(ax.plot([], [], 'o', c=c, label=name)) #XXX: A dirty hack to show the legends with keeping the 3d transparency effect on scatter
+ return scatters, plots
+
+def __plot_trajectory_with_matplotlib(lines, ax, upto=None, **kwargs):
+ color_scale = default_color_scale()
+ plots = []
+ for i, line in enumerate(lines):
+ plots.append(
+ ax.plot(line[0][: upto], line[1][: upto], line[2][: upto],
+ label=i, color=color_scale.get_color(i), **kwargs)[0])
+ return plots
+
+def plot_world_with_matplotlib(
+ world, marker_size=3, figsize=6, grid=True,
+ wireframe=False, species_list=None, max_count=1000, angle=None,
+ legend=True, noaxis=False, **kwargs):
+ """
+ Generate a plot from received instance of World and show it on IPython notebook.
+
+ Parameters
+ ----------
+ world : World or str
+ World to render. A HDF5 filename is also acceptable.
+ marker_size : float, default 3
+ Marker size for all species. Size is passed to scatter function
+ as argument, s=(2 ** marker_size).
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ species_list : array of string, default None
+ If set, plot_world will not search the list of species.
+ max_count : Integer, default 1000
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ legend : bool, default True
+
+ """
+ import matplotlib.pyplot as plt
+
+ if species_list is None:
+ species_list = [p.species().serial() for pid, p in world.list_particles()]
+ species_list = sorted(
+ set(species_list), key=species_list.index) # XXX: pick unique ones
+
+ fig, ax = __prepare_mplot3d_with_matplotlib(
+ __get_range_of_world(world), figsize, grid, wireframe, angle, noaxis)
+ scatters, plots = __scatter_world_with_matplotlib(
+ world, ax, species_list, marker_size, max_count, **kwargs)
+
+ # if legend:
+ # ax.legend(handles=plots, labels=species_list, loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {"loc": "best", "shadow": True}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(handles=plots, labels=species_list, **legend_opts)
+
+ plt.show()
+
+def plot_trajectory_with_matplotlib(
+ obs, max_count=10, figsize=6, legend=True, angle=None,
+ wireframe=False, grid=True, noaxis=False, plot_range=None, **kwargs):
+ """
+ Generate a plot from received instance of TrajectoryObserver and show it
+ on IPython notebook.
+
+ Parameters
+ ----------
+ obs : TrajectoryObserver
+ TrajectoryObserver to render.
+ max_count : Integer, default 10
+ The maximum number of particles to show. If None, show all.
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ legend : bool, default True
+ plot_range : tuple, default None
+ Range for plotting. A triplet of pairs suggesting (rangex, rangey, rangez).
+ If None, the minimum volume containing all the trajectories is used.
+
+ """
+ import matplotlib.pyplot as plt
+
+ data = obs.data()
+ if max_count is not None and len(data) > max_count:
+ data = random.sample(data, max_count)
+
+ fig, ax = __prepare_mplot3d_with_matplotlib(
+ __get_range_of_trajectories(data, plot_range),
+ figsize, grid, wireframe, angle, noaxis)
+
+ lines = []
+ for i, y in enumerate(data):
+ xarr, yarr, zarr = [], [], []
+ for pos in y:
+ xarr.append(pos[0])
+ yarr.append(pos[1])
+ zarr.append(pos[2])
+
+ lines.append((xarr, yarr, zarr))
+
+ __plot_trajectory_with_matplotlib(lines, ax, **kwargs)
+
+ # if legend:
+ # ax.legend(loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {"loc": "best", "shadow": True}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+ plt.show()
+
+def __prepare_plot_with_matplotlib(
+ wrange, figsize, grid, wireframe, noaxis):
+ import matplotlib.pyplot as plt
+
+ fig = plt.figure(figsize=(figsize, figsize))
+ ax = fig.gca()
+ ax.set_aspect('equal')
+
+ # if wireframe:
+ # ax.w_xaxis.set_pane_color((0, 0, 0, 0))
+ # ax.w_yaxis.set_pane_color((0, 0, 0, 0))
+ # ax.w_zaxis.set_pane_color((0, 0, 0, 0))
+
+ ax.grid(grid)
+ ax.set_xlim(*wrange['x'])
+ ax.set_ylim(*wrange['y'])
+ ax.set_xlabel('X')
+ ax.set_ylabel('Y')
+
+ if noaxis:
+ ax.set_axis_off()
+
+ return (fig, ax)
+
+def __plot_trajectory2d_with_matplotlib(lines, ax, upto=None, **kwargs):
+ color_scale = default_color_scale()
+ plots = []
+ for i, line in enumerate(lines):
+ plots.append(
+ ax.plot(line[0][: upto], line[1][: upto],
+ label=i, color=color_scale.get_color(i), **kwargs)[0])
+ return plots
+
+def plot_trajectory2d_with_matplotlib(
+ obs, plane='xy', max_count=10, figsize=6, legend=True,
+ wireframe=False, grid=True, noaxis=False, plot_range=None, **kwargs):
+ """
+ Make a 2D plot from received instance of TrajectoryObserver and show it
+ on IPython notebook.
+
+ Parameters
+ ----------
+ obs : TrajectoryObserver
+ TrajectoryObserver to render.
+ plane : str, default 'xy'
+ 'xy', 'yz', 'zx'.
+ max_count : Integer, default 10
+ The maximum number of particles to show. If None, show all.
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ legend : bool, default True
+ plot_range : tuple, default None
+ Range for plotting. A triplet of pairs suggesting (rangex, rangey, rangez).
+ If None, the minimum volume containing all the trajectories is used.
+
+ """
+ import matplotlib.pyplot as plt
+
+ plane = plane.lower()
+ if len(plane) != 2 or plane[0] not in ('x', 'y', 'z') or plane[1] not in ('x', 'y', 'z'):
+ raise ValueError("invalid 'plane' argument [{}] was given.".format(repr(plane)))
+ xidx = 0 if plane[0] == 'x' else (1 if plane[0] == 'y' else 2)
+ yidx = 0 if plane[1] == 'x' else (1 if plane[1] == 'y' else 2)
+
+ data = obs.data()
+ if max_count is not None and len(data) > max_count:
+ data = random.sample(data, max_count)
+
+ wrange = __get_range_of_trajectories(data, plot_range)
+ wrange = (wrange['x'], wrange['y'], wrange['z'])
+ wrange = {'x': wrange[xidx], 'y': wrange[yidx]}
+ fig, ax = __prepare_plot_with_matplotlib(
+ wrange, figsize, grid, wireframe, noaxis)
+ ax.set_xlabel(plane[0].upper())
+ ax.set_ylabel(plane[1].upper())
+
+ lines = []
+ for i, y in enumerate(data):
+ xarr, yarr, zarr = [], [], []
+ for pos in y:
+ xarr.append(pos[xidx])
+ yarr.append(pos[yidx])
+
+ lines.append((xarr, yarr))
+
+ __plot_trajectory2d_with_matplotlib(lines, ax, **kwargs)
+
+ # if legend:
+ # ax.legend(loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {"loc": "best", "shadow": True}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+ plt.show()
+
+def plot_movie_of_trajectory2d_with_matplotlib(
+ obs, plane='xy', figsize=6, grid=True,
+ wireframe=False, max_count=None, angle=None, noaxis=False,
+ interval=0.16, repeat_delay=3000, stride=1, rotate=None,
+ legend=True, output=None, crf=10, bitrate='1M', plot_range=None, **kwargs):
+ """
+ Generate a move from the received list of instances of World,
+ and show it on IPython notebook. This function may require ffmpeg.
+
+ Parameters
+ ----------
+ worlds : list or FixedIntervalHDF5Observer
+ A list of Worlds to render.
+ plane : str, default 'xy'
+ 'xy', 'yz', 'zx'.
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ max_count : Integer, default None
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ interval : Integer, default 0.16
+ Parameters for matplotlib.animation.ArtistAnimation.
+ stride : Integer, default 1
+ Stride per frame.
+ legend : bool, default True
+ output : str, default None
+ An output filename. '.webm' or '.mp4' is only accepted.
+ If None, display a movie on IPython Notebook.
+ crf : int, default 10
+ The CRF value can be from 4-63. Lower values mean better quality.
+ bitrate : str, default '1M'
+ Target bitrate
+ plot_range : tuple, default None
+ Range for plotting. A triplet of pairs suggesting (rangex, rangey, rangez).
+ If None, the minimum volume containing all the trajectories is used.
+
+ """
+ import matplotlib.pyplot as plt
+ import matplotlib.animation as animation
+ from IPython.display import display, HTML
+ from ecell4 import Species, FixedIntervalHDF5Observer
+ from .simulation import load_world
+ import math
+
+ # print("Taking all data ...")
+
+ plane = plane.lower()
+ if len(plane) != 2 or plane[0] not in ('x', 'y', 'z') or plane[1] not in ('x', 'y', 'z'):
+ raise ValueError("invalid 'plane' argument [{}] was given.".format(repr(plane)))
+ xidx = 0 if plane[0] == 'x' else (1 if plane[0] == 'y' else 2)
+ yidx = 0 if plane[1] == 'x' else (1 if plane[1] == 'y' else 2)
+
+ data = obs.data()
+ if max_count is not None and len(data) > max_count:
+ data = random.sample(data, max_count)
+
+ lines = []
+ num_frames = 0
+ for i, y in enumerate(data):
+ xarr, yarr, zarr = [], [], []
+ for pos in y:
+ xarr.append(pos[xidx])
+ yarr.append(pos[yidx])
+
+ lines.append((xarr, yarr))
+ num_frames = max(num_frames, len(y))
+ num_frames = int(math.ceil(float(num_frames) / stride))
+
+ # print("Start preparing mplot3d ...")
+
+ wrange = __get_range_of_trajectories(data, plot_range)
+ wrange = (wrange['x'], wrange['y'], wrange['z'])
+ wrange = {'x': wrange[xidx], 'y': wrange[yidx]}
+ fig, ax = __prepare_plot_with_matplotlib(
+ wrange, figsize, grid, wireframe, noaxis)
+ ax.set_xlabel(plane[0].upper())
+ ax.set_ylabel(plane[1].upper())
+
+ def _update_plot(i, plots, lines):
+ upto = i * stride
+ for plot, line in zip(plots, lines):
+ plot.set_xdata(line[0][: upto])
+ plot.set_ydata(line[1][: upto])
+
+ fig.canvas.draw()
+
+ # print("Start making animation ...")
+
+ plots = __plot_trajectory2d_with_matplotlib(lines, ax, 0, **kwargs)
+
+ # if legend:
+ # ax.legend(loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {"loc": "best", "shadow": True}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+
+ ani = animation.FuncAnimation(
+ fig, _update_plot, fargs=(plots, lines),
+ frames=num_frames, interval=interval, blit=False)
+
+ plt.close(ani._fig)
+ # print("Start generating a movie ...")
+ display_anim(ani, output, fps=1.0 / interval, crf=crf, bitrate=bitrate)
+
+def plot_movie_with_matplotlib(
+ worlds, marker_size=3, figsize=6, grid=True,
+ wireframe=False, species_list=None, max_count=None, angle=None, noaxis=False,
+ interval=0.16, repeat_delay=3000, stride=1, rotate=None,
+ legend=True, output=None, crf=10, bitrate='1M', **kwargs):
+ """
+ Generate a movie from the received list of instances of World,
+ and show it on IPython notebook. This function may require ffmpeg.
+
+ Parameters
+ ----------
+ worlds : list or FixedIntervalHDF5Observer
+ A list of Worlds to render.
+ marker_size : float, default 3
+ Marker size for all species. Size is passed to scatter function
+ as argument, s=(2 ** marker_size).
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ species_list : array of string, default None
+ If set, plot_world will not search the list of species.
+ max_count : Integer, default None
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ interval : Integer, default 0.16
+ Parameters for matplotlib.animation.ArtistAnimation.
+ stride : Integer, default 1
+ Stride per frame.
+ rotate : tuple, default None
+ A pair of rotation angles, elev and azim, for animation.
+ None means no rotation, same as (0, 0).
+ legend : bool, default True
+ output : str, default None
+ An output filename. '.webm' or '.mp4' is only accepted.
+ If None, display a movie on IPython Notebook.
+ crf : int, default 10
+ The CRF value can be from 4-63. Lower values mean better quality.
+ bitrate : str, default '1M'
+ Target bitrate
+
+ """
+ import matplotlib.pyplot as plt
+ import matplotlib.animation as animation
+ from ecell4 import Species, FixedIntervalHDF5Observer
+ from .simulation import load_world
+
+ # print("Start generating species_list ...")
+
+ if isinstance(worlds, FixedIntervalHDF5Observer):
+ obs = worlds
+ worlds = []
+ for i in range(0, obs.num_steps(), stride):
+ filename = obs.filename(i)
+ if os.path.isfile(filename):
+ worlds.append(load_world(filename))
+ elif len(worlds) >0:
+ worlds.append(worlds[-1])
+ else:
+ worlds = worlds[:: stride]
+
+ if species_list is None:
+ species_list = []
+ for world in worlds:
+ species_list.extend(
+ [p.species().serial() for pid, p in world.list_particles()])
+ species_list = sorted(
+ set(species_list), key=species_list.index) # XXX: pick unique ones
+
+ # print("Start preparing mplot3d ...")
+
+ fig, ax = __prepare_mplot3d_with_matplotlib(
+ __get_range_of_world(worlds[0]), figsize, grid, wireframe, angle, noaxis)
+
+ from mpl_toolkits.mplot3d.art3d import juggle_axes
+
+ def _update_plot(i, scatters, worlds, species_list):
+ world = worlds[i]
+ for i, name in enumerate(species_list):
+ xs, ys, zs = [], [], []
+ particles = world.list_particles_exact(Species(name))
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+ for pid, p in particles:
+ pos = p.position()
+ xs.append(pos[0])
+ ys.append(pos[1])
+ zs.append(pos[2])
+ scatters[i]._offsets3d = juggle_axes(xs, ys, zs, 'z')
+
+ if rotate is not None:
+ ax.elev += rotate[0]
+ ax.azim += rotate[1]
+
+ fig.canvas.draw()
+
+ # print("Start making animation ...")
+
+ color_scale = matplotlib_color_scale()
+ scatters = []
+ for i, name in enumerate(species_list):
+ scatters.append(
+ ax.scatter([], [], [], marker='o', s=(2 ** marker_size),
+ lw=0, c=color_scale.get_color(name), label=name))
+
+ # if legend:
+ # ax.legend(loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {"loc": "best", "shadow": True}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+
+ ani = animation.FuncAnimation(
+ fig, _update_plot, fargs=(scatters, worlds, species_list),
+ frames=len(worlds), interval=interval, blit=False)
+
+ plt.close(ani._fig)
+ # print("Start generating a movie ...")
+ display_anim(ani, output, fps=1.0 / interval, crf=crf, bitrate=bitrate)
+
+def plot_movie_of_trajectory_with_matplotlib(
+ obs, figsize=6, grid=True,
+ wireframe=False, max_count=None, angle=None, noaxis=False,
+ interval=0.16, repeat_delay=3000, stride=1, rotate=None,
+ legend=True, output=None, crf=10, bitrate='1M', plot_range=None, **kwargs):
+ """
+ Generate a move from the received list of instances of World,
+ and show it on IPython notebook. This function may require ffmpeg.
+
+ Parameters
+ ----------
+ worlds : list or FixedIntervalHDF5Observer
+ A list of Worlds to render.
+ marker_size : float, default 3
+ Marker size for all species. Size is passed to scatter function
+ as argument, s=(2 ** marker_size).
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ max_count : Integer, default None
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ interval : Integer, default 0.16
+ Parameters for matplotlib.animation.ArtistAnimation.
+ stride : Integer, default 1
+ Stride per frame.
+ rotate : tuple, default None
+ A pair of rotation angles, elev and azim, for animation.
+ None means no rotation, same as (0, 0).
+ legend : bool, default True
+ output : str, default None
+ An output filename. '.webm' or '.mp4' is only accepted.
+ If None, display a movie on IPython Notebook.
+ crf : int, default 10
+ The CRF value can be from 4-63. Lower values mean better quality.
+ bitrate : str, default '1M'
+ Target bitrate
+ plot_range : tuple, default None
+ Range for plotting. A triplet of pairs suggesting (rangex, rangey, rangez).
+ If None, the minimum volume containing all the trajectories is used.
+
+ """
+ import matplotlib.pyplot as plt
+ import matplotlib.animation as animation
+ from ecell4 import Species, FixedIntervalHDF5Observer
+ from .simulation import load_world
+ import math
+
+ # print("Taking all data ...")
+
+ data = obs.data()
+ if max_count is not None and len(data) > max_count:
+ data = random.sample(data, max_count)
+
+ lines = []
+ num_frames = 0
+ for i, y in enumerate(data):
+ xarr, yarr, zarr = [], [], []
+ for pos in y:
+ xarr.append(pos[0])
+ yarr.append(pos[1])
+ zarr.append(pos[2])
+
+ lines.append((xarr, yarr, zarr))
+ num_frames = max(num_frames, len(y))
+ num_frames = int(math.ceil(float(num_frames) / stride))
+
+ # print("Start preparing mplot3d ...")
+
+ fig, ax = __prepare_mplot3d_with_matplotlib(
+ __get_range_of_trajectories(data, plot_range),
+ figsize, grid, wireframe, angle, noaxis)
+
+ def _update_plot(i, plots, lines):
+ upto = i * stride
+ for plot, line in zip(plots, lines):
+ plot.set_data(line[0][: upto], line[1][: upto])
+ plot.set_3d_properties(line[2][: upto])
+
+ if rotate is not None:
+ ax.elev += rotate[0]
+ ax.azim += rotate[1]
+
+ fig.canvas.draw()
+
+ # print("Start making animation ...")
+
+ plots = __plot_trajectory_with_matplotlib(lines, ax, 0, **kwargs)
+
+ # if legend:
+ # ax.legend(loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {"loc": "best", "shadow": True}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+
+ ani = animation.FuncAnimation(
+ fig, _update_plot, fargs=(plots, lines),
+ frames=num_frames, interval=interval, blit=False)
+
+ plt.close(ani._fig)
+ # print("Start generating a movie ...")
+ display_anim(ani, output, fps=1.0 / interval, crf=crf, bitrate=bitrate)
+
+plot_movie_of_trajectory = plot_movie_of_trajectory_with_matplotlib # default
+
+def plot_world_with_attractive_mpl(
+ world, marker_size=6, figsize=6, grid=True,
+ wireframe=False, species_list=None, max_count=1000, angle=None,
+ legend=True, noaxis=False, whratio=1.33, scale=1.0, **kwargs):
+ """
+ Generate a plot from received instance of World and show it on IPython notebook.
+
+ Parameters
+ ----------
+ world : World or str
+ World to render. A HDF5 filename is also acceptable.
+ marker_size : float, default 3
+ Marker size for all species. Size is passed to scatter function
+ as argument, s=(2 ** marker_size).
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ species_list : array of string, default None
+ If set, plot_world will not search the list of species.
+ max_count : Integer, default 1000
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ legend : bool, default True
+ whratio : float, default 1.33
+ A ratio between figure width and height.
+ Customize this to keep a legend within the figure.
+ scale : float, default 1
+ A length-scaling factor
+
+ """
+ import matplotlib.pyplot as plt
+
+ if species_list is None:
+ species_list = [p.species().serial() for pid, p in world.list_particles()]
+ species_list = sorted(
+ set(species_list), key=species_list.index) # XXX: pick unique ones
+
+ fig, ax = __prepare_mplot3d_with_attractive_mpl(
+ __get_range_of_world(world, scale), figsize, grid, wireframe, angle,
+ noaxis, whratio)
+ scatters, plots = __scatter_world_with_attractive_mpl(
+ world, ax, species_list, marker_size, max_count, scale, **kwargs)
+
+ # if legend:
+ # ax.legend(handles=plots, labels=species_list, loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {'loc': 'center left', 'bbox_to_anchor': (1.0, 0.5),
+ 'shadow': False, 'frameon': False, 'fontsize': 'x-large',
+ 'scatterpoints': 1}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+ # ax.legend(handles=plots, labels=species_list, **legend_opts)
+
+ plt.show()
+
+def __prepare_mplot3d_with_attractive_mpl(
+ wrange, figsize, grid, wireframe, angle, noaxis, whratio):
+ from mpl_toolkits.mplot3d import Axes3D
+ from mpl_toolkits.mplot3d.axis3d import Axis
+ import matplotlib.pyplot as plt
+ import itertools
+
+ fig = plt.figure(figsize=(figsize * whratio, figsize))
+ ax = plt.subplot(111, projection='3d')
+ ax.set_axis_bgcolor('white')
+
+ for axis in (ax.xaxis, ax.yaxis, ax.zaxis):
+ if wireframe:
+ axis._axinfo['grid']['color'] = (0.9176470588235294, 0.9176470588235294, 0.9490196078431372, 1)
+ axis._axinfo['grid']['linewidth'] = 0.6
+ else:
+ axis._axinfo['grid']['color'] = (1, 1, 1, 1)
+ axis._axinfo['grid']['linewidth'] = 1.0
+
+ for tick in axis.get_major_ticks():
+ tick.label.set_fontsize(14)
+
+ ax.set_xlim(*wrange['x'])
+ ax.set_ylim(*wrange['y'])
+ ax.set_zlim(*wrange['z'])
+ ax.set_xlabel('X', fontsize=20, labelpad=12)
+ ax.set_ylabel('Y', fontsize=20, labelpad=12)
+ ax.set_zlabel('Z', fontsize=20, labelpad=12)
+
+ for axis in (ax.w_xaxis, ax.w_yaxis, ax.w_zaxis):
+ axis.line.set_color("white")
+ axis.set_pane_color((0.9176470588235294, 0.9176470588235294, 0.9490196078431372, 0 if wireframe else 1))
+
+ for line in itertools.chain(ax.get_xticklines(),
+ ax.get_yticklines(),
+ ax.get_zticklines()):
+ line.set_visible(False)
+
+ ax.grid(grid)
+
+ if noaxis:
+ ax.set_axis_off()
+
+ if angle is not None:
+ ax.azim, ax.elev, ax.dist = angle
+
+ plt.subplots_adjust(left=0.0, right=1.0 / whratio, top=1.02, bottom=0.02)
+ return (fig, ax)
+
+def __scatter_world_with_attractive_mpl(
+ world, ax, species_list, marker_size, max_count, scale, **kwargs):
+ from ecell4 import Species
+ color_scale = attractive_mpl_color_scale({})
+
+ scatters, plots = [], []
+ for i, name in enumerate(species_list):
+ xs, ys, zs = [], [], []
+ particles = world.list_particles_exact(Species(name))
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+ for pid, p in particles:
+ pos = p.position() * scale
+ xs.append(pos[0])
+ ys.append(pos[1])
+ zs.append(pos[2])
+ c = color_scale.get_color(name)
+ opts = dict(marker='o', s=(2 ** marker_size), edgecolors='white', alpha=0.7)
+ opts.update(kwargs)
+ scatters.append(
+ ax.scatter(xs, ys, zs, c=c, label=name, **opts))
+ # plots.extend(ax.plot([], [], 'o', c=c, markeredgecolor='white', label=name)) #XXX: A dirty hack to show the legends with keeping the 3d transparency effect on scatter
+ return scatters, plots
+
+def plot_movie_with_attractive_mpl(
+ worlds, marker_size=6, figsize=6, grid=True,
+ wireframe=False, species_list=None, max_count=None, angle=None, noaxis=False,
+ interval=0.16, repeat_delay=3000, stride=1, rotate=None,
+ legend=True, whratio=1.33, scale=1, output=None, crf=10, bitrate='1M', **kwargs):
+ """
+ Generate a move from the received list of instances of World,
+ and show it on IPython notebook. This function may require ffmpeg.
+
+ Parameters
+ ----------
+ worlds : list or FixedIntervalHDF5Observer
+ A list of Worlds to render.
+ marker_size : float, default 3
+ Marker size for all species. Size is passed to scatter function
+ as argument, s=(2 ** marker_size).
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ species_list : array of string, default None
+ If set, plot_world will not search the list of species.
+ max_count : Integer, default None
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ interval : Integer, default 0.16
+ Parameters for matplotlib.animation.ArtistAnimation.
+ stride : Integer, default 1
+ Stride per frame.
+ rotate : tuple, default None
+ A pair of rotation angles, elev and azim, for animation.
+ None means no rotation, same as (0, 0).
+ legend : bool, default True
+ whratio : float, default 1.33
+ A ratio between figure width and height.
+ Customize this to keep a legend within the figure.
+ scale : float, default 1
+ A length-scaling factor
+ crf : int, default 10
+ The CRF value can be from 4-63. Lower values mean better quality.
+ bitrate : str, default '1M'
+ Target bitrate
+ output : str, default None
+ An output filename. '.webm' or '.mp4' is only accepted.
+ If None, display a movie on IPython Notebook.
+
+ """
+ import matplotlib.pyplot as plt
+ import matplotlib.animation as animation
+ from ecell4 import Species, FixedIntervalHDF5Observer
+ from .simulation import load_world
+ import os.path
+
+ # print("Start generating species_list ...")
+
+ if isinstance(worlds, FixedIntervalHDF5Observer):
+ obs = worlds
+ worlds = []
+ for i in range(0, obs.num_steps(), stride):
+ filename = obs.filename(i)
+ if os.path.isfile(filename):
+ worlds.append(load_world(filename))
+ elif len(worlds) >0:
+ worlds.append(worlds[-1])
+ else:
+ worlds = worlds[:: stride]
+
+ if species_list is None:
+ species_list = []
+ for world in worlds:
+ species_list.extend(
+ [p.species().serial() for pid, p in world.list_particles()])
+ species_list = sorted(
+ set(species_list), key=species_list.index) # XXX: pick unique ones
+
+ # print("Start preparing mplot3d ...")
+
+ fig, ax = __prepare_mplot3d_with_attractive_mpl(
+ __get_range_of_world(worlds[0], scale), figsize, grid, wireframe, angle,
+ noaxis, whratio)
+
+ from mpl_toolkits.mplot3d.art3d import juggle_axes
+
+ def _update_plot(i, scatters, worlds, species_list):
+ world = worlds[i]
+ for i, name in enumerate(species_list):
+ xs, ys, zs = [], [], []
+ particles = world.list_particles_exact(Species(name))
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+ for pid, p in particles:
+ pos = p.position() * scale
+ xs.append(pos[0])
+ ys.append(pos[1])
+ zs.append(pos[2])
+ scatters[i]._offsets3d = juggle_axes(xs, ys, zs, 'z')
+
+ if rotate is not None:
+ ax.elev += rotate[0]
+ ax.azim += rotate[1]
+
+ fig.canvas.draw()
+
+ # print("Start making animation ...")
+
+ color_scale = attractive_mpl_color_scale({})
+ scatters = []
+ for i, name in enumerate(species_list):
+ opts = dict(marker='o', s=(2 ** marker_size), edgecolors='white', alpha=0.7)
+ opts.update(kwargs)
+ scatters.append(
+ ax.scatter(
+ [], [], [], c=color_scale.get_color(name), label=name, **opts))
+
+ # if legend:
+ # ax.legend(loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {'loc': 'center left', 'bbox_to_anchor': (1.0, 0.5),
+ 'shadow': False, 'frameon': False, 'fontsize': 'x-large',
+ 'scatterpoints': 1}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+
+ ani = animation.FuncAnimation(
+ fig, _update_plot, fargs=(scatters, worlds, species_list),
+ frames=len(worlds), interval=interval, blit=False)
+
+ plt.close(ani._fig)
+
+ # print("Start generating a movie ...")
+ display_anim(ani, output, fps=1.0 / interval, crf=crf, bitrate=bitrate)
+
+def plot_world2d_with_matplotlib(
+ world, plane='xy', marker_size=3, figsize=6, grid=True,
+ wireframe=False, species_list=None, max_count=1000, angle=None,
+ legend=True, noaxis=False, scale=1.0, **kwargs):
+ """
+ Make a 2D plot from received instance of World and show it on IPython notebook.
+
+ Parameters
+ ----------
+ world : World or str
+ World to render. A HDF5 filename is also acceptable.
+ plane : str, default 'xy'
+ 'xy', 'yz', 'zx'.
+ marker_size : float, default 3
+ Marker size for all species. Size is passed to scatter function
+ as argument, s=(2 ** marker_size).
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ species_list : array of string, default None
+ If set, plot_world will not search the list of species.
+ max_count : Integer, default 1000
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ legend : bool, default True
+ scale : float, default 1
+ A length-scaling factor
+
+ """
+ import matplotlib.pyplot as plt
+
+ plane = plane.lower()
+ if len(plane) != 2 or plane[0] not in ('x', 'y', 'z') or plane[1] not in ('x', 'y', 'z'):
+ raise ValueError("invalid 'plane' argument [{}] was given.".format(repr(plane)))
+ xidx = 0 if plane[0] == 'x' else (1 if plane[0] == 'y' else 2)
+ yidx = 0 if plane[1] == 'x' else (1 if plane[1] == 'y' else 2)
+
+ if species_list is None:
+ species_list = [p.species().serial() for pid, p in world.list_particles()]
+ species_list = sorted(
+ set(species_list), key=species_list.index) # XXX: pick unique ones
+
+ wrange = __get_range_of_world(world, scale)
+ wrange = (wrange['x'], wrange['y'], wrange['z'])
+ wrange = {'x': wrange[xidx], 'y': wrange[yidx]}
+
+ fig, ax = __prepare_plot_with_matplotlib(
+ wrange, figsize, grid, wireframe, noaxis)
+ scatters, plots = __scatter_world2d_with_matplotlib(
+ world, (xidx, yidx), ax, species_list, marker_size, max_count, scale, **kwargs)
+ ax.set_xlabel(plane[0].upper())
+ ax.set_ylabel(plane[1].upper())
+
+ # if legend:
+ # ax.legend(handles=plots, labels=species_list, loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {'loc': 'center left', 'bbox_to_anchor': (1.0, 0.5),
+ 'shadow': False, 'frameon': False, 'fontsize': 'x-large',
+ 'scatterpoints': 1}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+ # ax.legend(handles=plots, labels=species_list, **legend_opts)
+
+ plt.show()
+
+def __scatter_world2d_with_matplotlib(
+ world, indices, ax, species_list, marker_size, max_count, scale, **kwargs):
+ from ecell4 import Species
+ color_scale = matplotlib_color_scale()
+
+ scatters, plots = [], []
+ for i, name in enumerate(species_list):
+ xs, ys = [], []
+ particles = world.list_particles_exact(Species(name))
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+ for pid, p in particles:
+ pos = p.position() * scale
+ xs.append(pos[indices[0]])
+ ys.append(pos[indices[1]])
+ c = color_scale.get_color(name)
+ scatters.append(
+ ax.scatter(
+ xs, ys,
+ marker='o', s=(2 ** marker_size), lw=0, c=c,
+ label=name, **kwargs))
+ return scatters, plots
+
+def plot_movie2d_with_matplotlib(
+ worlds, plane='xy', marker_size=3, figsize=6, grid=True,
+ wireframe=False, species_list=None, max_count=None, angle=None, noaxis=False,
+ interval=0.16, repeat_delay=3000, stride=1, rotate=None,
+ legend=True, scale=1, output=None, crf=10, bitrate='1M', **kwargs):
+ """
+ Generate a movie projected on the given plane from the received list
+ of instances of World, and show it on IPython notebook.
+ This function may require ffmpeg.
+
+ Parameters
+ ----------
+ worlds : list or FixedIntervalHDF5Observer
+ A list of Worlds to render.
+ plane : str, default 'xy'
+ 'xy', 'yz', 'zx'.
+ marker_size : float, default 3
+ Marker size for all species. Size is passed to scatter function
+ as argument, s=(2 ** marker_size).
+ figsize : float, default 6
+ Size of the plotting area. Given in inch.
+ species_list : array of string, default None
+ If set, plot_world will not search the list of species.
+ max_count : Integer, default None
+ The maximum number of particles to show for each species.
+ None means no limitation.
+ angle : tuple, default None
+ A tuple of view angle which is given as (azim, elev, dist).
+ If None, use default assumed to be (-60, 30, 10).
+ interval : Integer, default 0.16
+ Parameters for matplotlib.animation.ArtistAnimation.
+ stride : Integer, default 1
+ Stride per frame.
+ rotate : tuple, default None
+ A pair of rotation angles, elev and azim, for animation.
+ None means no rotation, same as (0, 0).
+ legend : bool, default True
+ scale : float, default 1
+ A length-scaling factor
+ output : str, default None
+ An output filename. '.webm' or '.mp4' is only accepted.
+ If None, display a movie on IPython Notebook.
+ crf : int, default 10
+ The CRF value can be from 4-63. Lower values mean better quality.
+ bitrate : str, default '1M'
+ Target bitrate
+
+ """
+ import matplotlib.pyplot as plt
+ import matplotlib.animation as animation
+ from ecell4 import Species, FixedIntervalHDF5Observer
+ from .simulation import load_world
+
+ # print("Start generating species_list ...")
+
+ plane = plane.lower()
+ if len(plane) != 2 or plane[0] not in ('x', 'y', 'z') or plane[1] not in ('x', 'y', 'z'):
+ raise ValueError("invalid 'plane' argument [{}] was given.".format(repr(plane)))
+ xidx = 0 if plane[0] == 'x' else (1 if plane[0] == 'y' else 2)
+ yidx = 0 if plane[1] == 'x' else (1 if plane[1] == 'y' else 2)
+
+ if isinstance(worlds, FixedIntervalHDF5Observer):
+ obs = worlds
+ worlds = []
+ for i in range(0, obs.num_steps(), stride):
+ filename = obs.filename(i)
+ if os.path.isfile(filename):
+ worlds.append(load_world(filename))
+ elif len(worlds) >0:
+ worlds.append(worlds[-1])
+ else:
+ worlds = worlds[:: stride]
+
+ if species_list is None:
+ species_list = []
+ for world in worlds:
+ species_list.extend(
+ [p.species().serial() for pid, p in world.list_particles()])
+ species_list = sorted(
+ set(species_list), key=species_list.index) # XXX: pick unique ones
+
+ # print("Start preparing mplot3d ...")
+
+ # fig, ax = __prepare_mplot3d_with_matplotlib(
+ # __get_range_of_world(worlds[0]), figsize, grid, wireframe, angle, noaxis)
+ wrange = __get_range_of_world(worlds[0], scale)
+ wrange = (wrange['x'], wrange['y'], wrange['z'])
+ wrange = {'x': wrange[xidx], 'y': wrange[yidx]}
+
+ fig, ax = __prepare_plot_with_matplotlib(
+ wrange, figsize, grid, wireframe, noaxis)
+ ax.set_xlabel(plane[0].upper())
+ ax.set_ylabel(plane[1].upper())
+
+ from mpl_toolkits.mplot3d.art3d import juggle_axes
+
+ def _update_plot(i, scatters, worlds, species_list):
+ world = worlds[i]
+ for i, name in enumerate(species_list):
+ offsets = []
+ particles = world.list_particles_exact(Species(name))
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+ for pid, p in particles:
+ pos = p.position() * scale
+ offsets.append((pos[xidx], pos[yidx]))
+ scatters[i].set_offsets(offsets)
+
+ fig.canvas.draw()
+
+ # print("Start making animation ...")
+
+ color_scale = matplotlib_color_scale()
+ scatters = []
+ for i, name in enumerate(species_list):
+ scatters.append(
+ ax.scatter([], [], marker='o', s=(2 ** marker_size),
+ lw=0, c=color_scale.get_color(name), label=name))
+
+ # if legend:
+ # ax.legend(loc='best', shadow=True)
+ if legend is not None and legend is not False:
+ legend_opts = {"loc": "best", "shadow": True}
+ if isinstance(legend, dict):
+ legend_opts.update(legend)
+ ax.legend(**legend_opts)
+
+ ani = animation.FuncAnimation(
+ fig, _update_plot, fargs=(scatters, worlds, species_list),
+ frames=len(worlds), interval=interval, blit=False)
+
+ plt.close(ani._fig)
+ # print("Start generating a movie ...")
+ display_anim(ani, output, fps=1.0 / interval, crf=crf, bitrate=bitrate)
+
+def plot_world_with_plotly(world, species_list=None, max_count=1000):
+ """
+ Plot a World on IPython Notebook
+ """
+ if isinstance(world, str):
+ from .simulation import load_world
+ world = load_world(world)
+
+ if species_list is None:
+ species_list = [sp.serial() for sp in world.list_species()]
+ species_list.sort()
+
+ import random
+ from ecell4 import Species
+
+ positions = {}
+ for serial in species_list:
+ x, y, z = [], [], []
+ particles = world.list_particles_exact(Species(serial))
+ if max_count is not None and len(particles) > max_count:
+ particles = random.sample(particles, max_count)
+ for pid, p in particles:
+ pos = p.position()
+ x.append(pos[0])
+ y.append(pos[1])
+ z.append(pos[2])
+
+ positions[serial] = (x, y, z)
+
+ import plotly
+ import plotly.graph_objs as go
+
+ plotly.offline.init_notebook_mode()
+
+ marker = dict(size=6, line=dict(color='rgb(204, 204, 204)', width=1),
+ opacity=0.9, symbol='circle')
+
+ data = []
+ for serial, (x, y, z) in positions.items():
+ trace = go.Scatter3d(
+ x=x, y=y, z=z, mode='markers',
+ marker=marker, name=serial)
+ data.append(trace)
+
+ layout = go.Layout(margin=dict(l=0, r=0, b=0, t=0))
+ fig = go.Figure(data=data, layout=layout)
+ plotly.offline.iplot(fig)
+
+def display_pdb(entity, width=400, height=400):
+ from IPython.display import display, IFrame
+ import ecell4.datasource.pdb as pdb
+ entity_id = pdb.PDBDataSource.parse_entity(entity)
+ if entity is None:
+ raise ValueError('An invalid entity [{}] was given.'.format(repr(entity)))
+ display(IFrame("http://gjbekker.github.io/molmil/#molmil.loadPDB('{}');".format(entity_id), width, height))
diff --git a/python/lib/ecell4/util/vizstyles.py b/python/lib/ecell4/util/vizstyles.py
new file mode 100644
index 0000000..3aeb7c7
--- /dev/null
+++ b/python/lib/ecell4/util/vizstyles.py
@@ -0,0 +1,64 @@
+import copy
+
+
+def periodic_color_scale(color_list):
+ class PeriodicColorScale:
+ """
+ Color generator
+ """
+
+ COLORS = color_list
+
+ def __init__(self, config={}):
+ """
+ Initialize a color scale
+
+ Parameters
+ ----------
+ config : dict, default {}
+ Dict for configure default colors. Its values are colors unique
+ to each key. Colors included in config will never be used.
+
+ """
+ self.__config = config
+ self.__buffer = copy.copy(self.COLORS)
+
+ for color in self.__config.values():
+ if color in self.__buffer:
+ self.__buffer.remove(color)
+ if len(self.__buffer) == 0:
+ self.__buffer = copy.copy(self.COLORS)
+
+ def get_color(self, name):
+ """
+ Get color unique to the recieved name
+
+ Parameters
+ ----------
+ name : string
+ This method returns one color unique to this parameter.
+
+ """
+ if self.__config.get(name) is None:
+ self.__config[name] = self.__buffer.pop(0)
+ if len(self.__buffer) == 0:
+ self.__buffer = copy.copy(self.COLORS)
+
+ return self.__config[name]
+
+ def get_config(self):
+ """Get an instance of dic as the config of colors."""
+ return self.__config
+ return PeriodicColorScale
+
+elegans_color_scale = periodic_color_scale(
+ ["#a6cee3", "#1f78b4", "#b2df8a", "#33a02c", "#e31a1c", "#8dd3c7",
+ "#ffffb3", "#bebada", "#fb8072", "#80b1d3", "#fdb462", "#b3de69",
+ "#fccde5", "#d9d9d9", "#bc80bd", "#ccebc5", "#ffed6f"])
+matplotlib_color_scale = periodic_color_scale(
+ ["#0000ff", "#008800", "#ff0000", "#ff00ff", "#ffff00", "#00ffff",
+ "#000000"])
+default_color_scale = elegans_color_scale
+
+attractive_mpl_color_scale = periodic_color_scale(
+ [(0.2980392156862745, 0.4470588235294118, 0.6901960784313725), (0.3333333333333333, 0.6588235294117647, 0.40784313725490196), (0.7686274509803922, 0.3058823529411765, 0.3215686274509804), (0.5058823529411764, 0.4470588235294118, 0.6980392156862745), (0.8, 0.7254901960784313, 0.4549019607843137), (0.39215686274509803, 0.7098039215686275, 0.803921568627451)]) # originally from the seaborn color palette
diff --git a/python/samples/conv2bngl.py b/python/samples/conv2bngl.py
new file mode 100644
index 0000000..edb75f0
--- /dev/null
+++ b/python/samples/conv2bngl.py
@@ -0,0 +1,67 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+from ecell4.util.bng_exporter import Convert2BNGManager
+
+
+ at species_attributes
+def attributegen():
+ egf(r) | 0.1
+ Grb2(SH2, SH3) | 0.2
+ Shc(PTB, Y317=Y) | 0.3
+ Sos(dom) | 0.4
+ egfr(l, r, Y1068=Y, Y1148=Y) | 0.5
+ Grb2(SH2, SH3^1).Sos(dom^1) | 0.6
+
+ at reaction_rules
+def rulegen():
+ # Ligand-receptor binding (ligand-monomer)
+ egfr(l, r) + egf(r) == egfr(l^1, r).egf(r^1) | (0.1, 0.2)
+
+ # Note changed multiplicity
+ # Receptor-aggregation
+ egfr(l^_, r) + egfr(l^_, r) == egfr(l^_,r^3).egfr(l^_,r^3) | (0.3, 0.4)
+ # egfr(l^_1, r) + egfr(l^_2, r) == egfr(l^_1,r^3).egfr(l^_2,r^3) | (kp2, km2) #XXX: this should work, but not now
+
+ # Transphosphorylation of egfr by RTK
+ egfr(r^_, Y1068=Y) > egfr(r^_, Y1068=pY) | 0.5
+ egfr(r^_, Y1148=Y) > egfr(r^_, Y1148=pY) | 0.6
+
+ # Dephosphorylation
+ egfr(Y1068=pY) > egfr(Y1068=Y) | 0.7
+ egfr(Y1148=pY) > egfr(Y1148=Y) | 0.8
+
+ # Shc transphosphorylation
+ egfr(r^_, Y1148=pY^1).Shc(PTB^1,Y317=Y) > egfr(r^_,Y1148=pY^1).Shc(PTB^1,Y317=pY) | 0.9
+ Shc(PTB^_,Y317=pY) > Shc(PTB^_,Y317=Y) | 1.0
+
+ # Y1068 activity
+ egfr(Y1068=pY) + Grb2(SH2,SH3) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3) | (0.1, 0.2)
+ egfr(Y1068=pY) + Grb2(SH2,SH3^_) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3^_) | (0.3, 0.4)
+ egfr(Y1068=pY^1).Grb2(SH2^1,SH3) + Sos(dom) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3^2).Sos(dom^2) | (0.5, 0.6)
+
+ # Y1148 activity
+ egfr(Y1148=pY) + Shc(PTB,Y317=Y) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=Y) | (0.7, 0.8)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) | (0.9, 1.0)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3) == egfr(Y1148=pY^2).Shc(PTB^2,Y317=pY^1).Grb2(SH2^1,SH3) | (0.1, 0.2)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3^3).Sos(dom^3) == egfr(Y1148=pY^2).Shc(PTB^2,Y317=pY^1).Grb2(SH2^1,SH3^3).Sos(dom^3) | (0.3, 0.4)
+
+ egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) + Grb2(SH2,SH3) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY^2).Grb2(SH2^2,SH3) | (0.5, 0.6)
+
+ egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) + Grb2(SH2,SH3^3).Sos(dom^3) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (0.7, 0.8)
+
+ Shc(PTB^_,Y317=pY^2).Grb2(SH2^2,SH3) + Sos(dom) == Shc(PTB^_,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (0.9, 1.0)
+
+ # Cytosolic
+ Shc(PTB,Y317=pY) + Grb2(SH2,SH3) == Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3) | (1.1, 1.2)
+ Shc(PTB,Y317=pY) + Grb2(SH2,SH3^_) == Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3^_) | (1.3, 1.4)
+ Shc(PTB,Y317=pY) > Shc(PTB,Y317=Y) | 1.5
+ Grb2(SH2,SH3) + Sos(dom) == Grb2(SH2,SH3^1).Sos(dom^1) | (1.6, 1.7)
+ Shc(PTB,Y317=pY^2).Grb2(SH2^2,SH3) + Sos(dom) == Shc(PTB,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (1.8, 1.9)
+
+
+if __name__ == "__main__":
+ with open("new_export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rulegen())
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/conv2sbml.py b/python/samples/conv2sbml.py
new file mode 100644
index 0000000..c7d0d6b
--- /dev/null
+++ b/python/samples/conv2sbml.py
@@ -0,0 +1,75 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+#from ecell4.reaction_reader.species import generate_reactions
+from ecell4.util.sbml_exporter import convert2SBML
+from ecell4.reaction_reader.network import generate_NetworkModel, generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ egf(r) | 0.1
+ Grb2(SH2, SH3) | 0.2
+ Shc(PTB, Y317=Y) | 0.3
+ Sos(dom) | 0.4
+ egfr(l, r, Y1068=Y, Y1148=Y) | 0.5
+ Grb2(SH2, SH3^1).Sos(dom^1) | 0.6
+
+ at reaction_rules
+def rulegen():
+ # Ligand-receptor binding (ligand-monomer)
+ egfr(l, r) + egf(r) == egfr(l^1, r).egf(r^1) | (0.1, 0.2)
+
+ # Note changed multiplicity
+ # Receptor-aggregation
+ egfr(l^_, r) + egfr(l^_, r) == egfr(l^_,r^3).egfr(l^_,r^3) | (0.3, 0.4)
+ # egfr(l^_1, r) + egfr(l^_2, r) == egfr(l^_1,r^3).egfr(l^_2,r^3) | (kp2, km2) #XXX: this should work, but not now
+
+ # Transphosphorylation of egfr by RTK
+ egfr(r^_, Y1068=Y) > egfr(r^_, Y1068=pY) | 0.5
+ egfr(r^_, Y1148=Y) > egfr(r^_, Y1148=pY) | 0.6
+
+ # Dephosphorylation
+ egfr(Y1068=pY) > egfr(Y1068=Y) | 0.7
+ egfr(Y1148=pY) > egfr(Y1148=Y) | 0.8
+
+ # Shc transphosphorylation
+ egfr(r^_, Y1148=pY^1).Shc(PTB^1,Y317=Y) > egfr(r^_,Y1148=pY^1).Shc(PTB^1,Y317=pY) | 0.9
+ Shc(PTB^_,Y317=pY) > Shc(PTB^_,Y317=Y) | 1.0
+
+ # Y1068 activity
+ egfr(Y1068=pY) + Grb2(SH2,SH3) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3) | (0.1, 0.2)
+ egfr(Y1068=pY) + Grb2(SH2,SH3^_) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3^_) | (0.3, 0.4)
+ egfr(Y1068=pY^1).Grb2(SH2^1,SH3) + Sos(dom) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3^2).Sos(dom^2) | (0.5, 0.6)
+
+ # Y1148 activity
+ egfr(Y1148=pY) + Shc(PTB,Y317=Y) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=Y) | (0.7, 0.8)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) | (0.9, 1.0)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3) == egfr(Y1148=pY^2).Shc(PTB^2,Y317=pY^1).Grb2(SH2^1,SH3) | (0.1, 0.2)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3^3).Sos(dom^3) == egfr(Y1148=pY^2).Shc(PTB^2,Y317=pY^1).Grb2(SH2^1,SH3^3).Sos(dom^3) | (0.3, 0.4)
+
+ egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) + Grb2(SH2,SH3) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY^2).Grb2(SH2^2,SH3) | (0.5, 0.6)
+
+ egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) + Grb2(SH2,SH3^3).Sos(dom^3) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (0.7, 0.8)
+
+ Shc(PTB^_,Y317=pY^2).Grb2(SH2^2,SH3) + Sos(dom) == Shc(PTB^_,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (0.9, 1.0)
+
+ # Cytosolic
+ Shc(PTB,Y317=pY) + Grb2(SH2,SH3) == Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3) | (1.1, 1.2)
+ Shc(PTB,Y317=pY) + Grb2(SH2,SH3^_) == Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3^_) | (1.3, 1.4)
+ Shc(PTB,Y317=pY) > Shc(PTB,Y317=Y) | 1.5
+ Grb2(SH2,SH3) + Sos(dom) == Grb2(SH2,SH3^1).Sos(dom^1) | (1.6, 1.7)
+ Shc(PTB,Y317=pY^2).Grb2(SH2^2,SH3) + Sos(dom) == Shc(PTB,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (1.8, 1.9)
+
+
+if __name__ == "__main__":
+ newseeds = []
+ attrs = attributegen()
+ for i, (sp, attr) in enumerate(attrs):
+ #print i, sp, attr
+ newseeds.append(sp)
+ #print ''
+ reaction_rules = rulegen()
+
+ seeds, rules = generate_reactions(newseeds , reaction_rules, max_iter = 5)
+
+ m = generate_NetworkModel(seeds, rules)
+ convert2SBML(m, attrs, "egfr_n5.xml")
diff --git a/python/samples/dissociation.py b/python/samples/dissociation.py
new file mode 100644
index 0000000..012bb28
--- /dev/null
+++ b/python/samples/dissociation.py
@@ -0,0 +1,37 @@
+from ecell4.core import *
+from ecell4.ode import *
+
+
+def singlerun():
+ L, k1 = 1.0, 1.0
+ sp1, sp2, sp3 = Species("A"), Species("B"), Species("C")
+ rr1 = create_unbinding_reaction_rule(sp1, sp2, sp3, k1)
+
+ m = NetworkModel()
+ m.add_species_attribute(sp1)
+ m.add_species_attribute(sp2)
+ m.add_species_attribute(sp3)
+ m.add_reaction_rule(rr1)
+
+ w = ODEWorld(Real3(L, L, L))
+ w.add_molecules(sp1, 60)
+
+ target = ODESimulator(m, w)
+ target.initialize()
+
+ next_time = 0.0
+ dt = 0.01
+
+ print "t = %g\t A = %g\t B = %g\t C = %g" % (
+ target.t(), w.num_molecules(sp1), w.num_molecules(sp2),
+ w.num_molecules(sp3))
+ for i in range(200):
+ next_time += dt
+ target.step(next_time)
+ print "t = %g\t A = %g\t B = %g\t C = %g" % (
+ target.t(), w.num_molecules(sp1), w.num_molecules(sp2),
+ w.num_molecules(sp3))
+
+
+if __name__ == "__main__":
+ singlerun()
diff --git a/python/samples/drosophila.py b/python/samples/drosophila.py
new file mode 100644
index 0000000..acf0561
--- /dev/null
+++ b/python/samples/drosophila.py
@@ -0,0 +1,104 @@
+from ecell4.core import *
+from ecell4.ode import *
+from ecell4.util.decorator import *
+
+
+def ratelaw_func(reactants, products, volume, t, rr):
+ #import ipdb; ipdb.set_trace()
+ flux = float(0.1 * volume)
+ for c in reactants:
+ flux *= c/volume
+ return flux
+
+def ratelaw_func2(reactants, products, volume, t, rr):
+ ka, U = 0.1, 0.5
+ N = 60
+ kd = ka * volume * (1 - U) / (U * U * N)
+ flux = float(kd * volume)
+ for c in reactants:
+ flux *= c/volume
+ return flux
+
+def singlerun1():
+ L = 1e-16
+ edge_length = Real3(L, L, L)
+ volume = L * L * L
+ N = 60
+ ka, U = 0.1, 0.5
+ sp1, sp2, sp3 = Species("A"), Species("B"), Species("C")
+ rr1 = ODEReactionRule()
+ rr1.add_reactant(sp1, 1.0)
+ rr1.add_product(sp2, 1.0)
+ rr1.add_product(sp3, 1.0)
+ # rl1 = ODERatelawMassAction(ka)
+ # rr1.set_ratelaw_massaction(rl1)
+ # rl_cb = ODERatelawCallback(ratelaw_func)
+ # rr1.set_ratelaw(rl_cb)
+ # rl_cb = ODERatelawCallback(lambda r, p, V, t, rr: ka * r[0])
+ # rr1.set_ratelaw(rl_cb)
+ # rr1.set_ratelaw(ODERatelawCallback(lambda r, p, V, t, rr: ka * r[0]))
+
+ rr2 = ODEReactionRule()
+ rr2.add_reactant(sp2, 1.0)
+ rr2.add_reactant(sp3, 1.0)
+ rr2.add_product(sp1, 1.0)
+ kd = ka * volume * (1 - U) / (U * U * N)
+ # rl2 = ODERatelawMassAction(kd)
+ # rr2.set_ratelaw(rl2)
+ # rl_cb2 = ODERatelawCallback(ratelaw_func2)
+ # rr2.set_ratelaw(rl_cb2)
+ # rl_cb2 = ODERatelawCallback(lambda r, p, V, t, rr: kd / V * r[0] * r[1])
+ # rr2.set_ratelaw(rl_cb2)
+ # rr2.set_ratelaw(ODERatelawCallback(lambda r, p, V, t, rr: kd / V * r[0] * r[1]))
+
+ m = ODENetworkModel()
+ m.add_reaction_rule(rr1)
+ m.add_reaction_rule(rr2)
+ for r in m.ode_reaction_rules():
+ print("# {}".format(r.as_string()))
+
+ w = ODEWorld(edge_length)
+ w.add_molecules(sp1, N)
+
+ sim = ODESimulator(m, w)
+
+ # obs = FixedIntervalNumberObserver(0.01, ["A", "B", "C"])
+ # sim.run(10.0, obs)
+ # print(obs.data())
+
+ next_time, dt = 0.0, 0.01
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+ for i in xrange(1000):
+ next_time += dt
+ sim.step(next_time)
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+
+def singlerun2():
+ L = 1e-16
+ edge_length = Real3(L, L, L)
+ volume = L * L * L
+ N = 60
+ ka, U = 0.1, 0.5
+ kd = ka * volume * (1 - U) / (U * U * N)
+
+ with reaction_rules():
+ A == B + C | (lambda r, p, V, t, rr: ka * r[0],
+ lambda r, p, V, t, rr: kd / V * r[0] * r[1])
+
+ m = get_model()
+
+ w = ODEWorld(edge_length)
+ w.add_molecules(Species("A"), N)
+
+ sim = ODESimulator(m, w)
+ obs = FixedIntervalNumberObserver(0.01, ["A", "B", "C"])
+ sim.run(20.0, obs)
+
+ for data in obs.data():
+ print("{}\t{}\t{}\t{}".format(*data))
+
+# singlerun1()
+singlerun2()
+print("# done")
diff --git a/python/samples/ode_simulator.py b/python/samples/ode_simulator.py
new file mode 100644
index 0000000..59e4c8f
--- /dev/null
+++ b/python/samples/ode_simulator.py
@@ -0,0 +1,104 @@
+from ecell4.core import *
+from ecell4.ode import *
+from ecell4.util.decorator import *
+
+
+def ratelaw_func(reactants, products, volume, t, rr):
+ #import ipdb; ipdb.set_trace()
+ flux = float(0.1 * volume)
+ for c in reactants:
+ flux *= c/volume
+ return flux
+
+def ratelaw_func2(reactants, products, volume, t, rr):
+ ka, U = 0.1, 0.5
+ N = 60
+ kd = ka * volume * (1 - U) / (U * U * N)
+ flux = float(kd * volume)
+ for c in reactants:
+ flux *= c/volume
+ return flux
+
+def singlerun1():
+ L = 1e-16
+ edge_length = Real3(L, L, L)
+ volume = L * L * L
+ N = 60
+ ka, U = 0.1, 0.5
+ sp1, sp2, sp3 = Species("A"), Species("B"), Species("C")
+ rr1 = ODEReactionRule()
+ rr1.add_reactant(sp1, 1.0)
+ rr1.add_product(sp2, 1.0)
+ rr1.add_product(sp3, 1.0)
+ # rl1 = ODERatelawMassAction(ka)
+ # rr1.set_ratelaw_massaction(rl1)
+ # rl_cb = ODERatelawCallback(ratelaw_func)
+ # rr1.set_ratelaw(rl_cb)
+ # rl_cb = ODERatelawCallback(lambda r, p, V, t, rr: ka * r[0])
+ # rr1.set_ratelaw(rl_cb)
+ # rr1.set_ratelaw(ODERatelawCallback(lambda r, p, V, t, rr: ka * r[0]))
+
+ rr2 = ODEReactionRule()
+ rr2.add_reactant(sp2, 1.0)
+ rr2.add_reactant(sp3, 1.0)
+ rr2.add_product(sp1, 1.0)
+ kd = ka * volume * (1 - U) / (U * U * N)
+ # rl2 = ODERatelawMassAction(kd)
+ # rr2.set_ratelaw(rl2)
+ # rl_cb2 = ODERatelawCallback(ratelaw_func2)
+ # rr2.set_ratelaw(rl_cb2)
+ # rl_cb2 = ODERatelawCallback(lambda r, p, V, t, rr: kd / V * r[0] * r[1])
+ # rr2.set_ratelaw(rl_cb2)
+ # rr2.set_ratelaw(ODERatelawCallback(lambda r, p, V, t, rr: kd / V * r[0] * r[1]))
+
+ m = ODENetworkModel()
+ m.add_reaction_rule(rr1)
+ m.add_reaction_rule(rr2)
+ for r in m.ode_reaction_rules():
+ print("# {}".format(r.as_string()))
+
+ w = ODEWorld(edge_length)
+ w.add_molecules(sp1, N)
+
+ sim = ODESimulator(m, w)
+
+ # obs = FixedIntervalNumberObserver(0.01, ["A", "B", "C"])
+ # sim.run(10.0, obs)
+ # print(obs.data())
+
+ next_time, dt = 0.0, 0.01
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+ for i in xrange(1000):
+ next_time += dt
+ sim.step(next_time)
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+
+def singlerun2():
+ L = 1e-16
+ edge_length = Real3(L, L, L)
+ volume = L * L * L
+ N = 60
+ ka, U = 0.1, 0.5
+ kd = ka * volume * (1 - U) / (U * U * N)
+
+ with reaction_rules():
+ A == B + C | (lambda r, p, V, t, rr: ka * r[0],
+ lambda r, p, V, t, rr: kd / V * r[0] * r[1])
+
+ m = get_model()
+
+ w = ODEWorld(edge_length)
+ w.add_molecules(Species("A"), N)
+
+ sim = ODESimulator(m, w, Explicit_Euler)
+ obs = FixedIntervalNumberObserver(0.01, ["A", "B", "C"])
+ sim.run(20.0, obs)
+
+ for data in obs.data():
+ print("{}\t{}\t{}\t{}".format(*data))
+
+# singlerun1()
+singlerun2()
+print("# done")
diff --git a/python/samples/ode_simulator_pickle.py b/python/samples/ode_simulator_pickle.py
new file mode 100644
index 0000000..e368fbb
--- /dev/null
+++ b/python/samples/ode_simulator_pickle.py
@@ -0,0 +1,149 @@
+from ecell4.core import *
+from ecell4.ode import *
+from ecell4.util.decorator import *
+
+#import pickle
+import dill as pickle
+
+
+def ratelaw_func(reactants, products, volume, t, rr):
+ #import ipdb; ipdb.set_trace()
+ flux = float(0.1 * volume)
+ for c in reactants:
+ flux *= c/volume
+ return flux
+
+def ratelaw_func2(reactants, products, volume, t, rr):
+ ka, U = 0.1, 0.5
+ N = 60
+ kd = ka * volume * (1 - U) / (U * U * N)
+ flux = float(kd * volume)
+ for c in reactants:
+ flux *= c/volume
+ return flux
+
+def singlerun1():
+ L = 1e-16
+ edge_length = Real3(L, L, L)
+ volume = L * L * L
+ N = 60
+ ka, U = 0.1, 0.5
+ sp1, sp2, sp3 = Species("A"), Species("B"), Species("C")
+ rr1 = ODEReactionRule()
+ rr1.add_reactant(sp1, 1.0)
+ rr1.add_product(sp2, 1.0)
+ rr1.add_product(sp3, 1.0)
+ #rl1 = ODERatelawMassAction(ka)
+ #rr1.set_ratelaw_massaction(rl1)
+ rl_cb = ODERatelawCallback(ratelaw_func)
+ rr1.set_ratelaw(rl_cb)
+ # rl_cb = ODERatelawCallback(lambda r, p, V, t, rr: ka * r[0])
+ # rr1.set_ratelaw(rl_cb)
+ # rr1.set_ratelaw(ODERatelawCallback(lambda r, p, V, t, rr: ka * r[0]))
+
+ rr2 = ODEReactionRule()
+ rr2.add_reactant(sp2, 1.0)
+ rr2.add_reactant(sp3, 1.0)
+ rr2.add_product(sp1, 1.0)
+ kd = ka * volume * (1 - U) / (U * U * N)
+ # rl2 = ODERatelawMassAction(kd)
+ # rr2.set_ratelaw(rl2)
+ rl_cb2 = ODERatelawCallback(ratelaw_func2)
+ rr2.set_ratelaw(rl_cb2)
+ # rl_cb2 = ODERatelawCallback(lambda r, p, V, t, rr: kd / V * r[0] * r[1])
+ # rr2.set_ratelaw(rl_cb2)
+ # rr2.set_ratelaw(ODERatelawCallback(lambda r, p, V, t, rr: kd / V * r[0] * r[1]))
+
+ m = ODENetworkModel()
+ m.add_reaction_rule(rr1)
+ m.add_reaction_rule(rr2)
+
+
+ # Save
+ #dump_obj = dumper.dump_network_model(m)
+ with open("test3.pickle", "wb") as f:
+ pickle.dump(m, f)
+
+ for r in m.ode_reaction_rules():
+ print("# {}".format(r.as_string()))
+
+ w = ODEWorld(edge_length)
+ w.add_molecules(sp1, N)
+
+ sim = ODESimulator(m, w)
+
+ # obs = FixedIntervalNumberObserver(0.01, ["A", "B", "C"])
+ # sim.run(10.0, obs)
+ # print(obs.data())
+
+ next_time, dt = 0.0, 0.01
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+ for i in xrange(1000):
+ next_time += dt
+ sim.step(next_time)
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+
+def singlerun1_load():
+ L = 1e-16
+ edge_length = Real3(L, L, L)
+ #volume = L * L * L
+ N = 60
+ sp1, sp2, sp3 = Species("A"), Species("B"), Species("C")
+
+ # Load the Model
+ with open("test3.pickle", "rb") as f:
+ m = pickle.load(f)
+ #m = dumper.load_network_model(dump_obj)
+ #import ipdb; ipdb.set_trace()
+
+ for r in m.ode_reaction_rules():
+ print("# {}".format(r.as_string()))
+
+ w = ODEWorld(edge_length)
+ w.add_molecules(sp1, N)
+
+ sim = ODESimulator(m, w)
+
+ # obs = FixedIntervalNumberObserver(0.01, ["A", "B", "C"])
+ # sim.run(10.0, obs)
+ # print(obs.data())
+
+ next_time, dt = 0.0, 0.01
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+ for i in xrange(1000):
+ next_time += dt
+ sim.step(next_time)
+ print("{}\t{}\t{}\t{}".format(
+ sim.t(), w.get_value(sp1), w.get_value(sp2), w.get_value(sp3)))
+
+def singlerun2():
+ L = 1e-16
+ edge_length = Real3(L, L, L)
+ volume = L * L * L
+ N = 60
+ ka, U = 0.1, 0.5
+ kd = ka * volume * (1 - U) / (U * U * N)
+
+ with reaction_rules():
+ A == B + C | (lambda r, p, V, t, rr: ka * r[0],
+ lambda r, p, V, t, rr: kd / V * r[0] * r[1])
+
+ m = get_model()
+
+ w = ODEWorld(edge_length)
+ w.add_molecules(Species("A"), N)
+
+ sim = ODESimulator(m, w, Explicit_Euler)
+ obs = FixedIntervalNumberObserver(0.01, ["A", "B", "C"])
+ sim.run(20.0, obs)
+
+ for data in obs.data():
+ print("{}\t{}\t{}\t{}".format(*data))
+
+#singlerun1()
+singlerun1_load()
+#singlerun2()
+print("# done")
diff --git a/python/samples/oregonator.py b/python/samples/oregonator.py
new file mode 100644
index 0000000..6a6eb04
--- /dev/null
+++ b/python/samples/oregonator.py
@@ -0,0 +1,90 @@
+from ecell4.core import *
+from ecell4.ode import *
+
+import sys
+
+def generate_ode_reaction(leftside, rightside, k = 0.0):
+ reaction = ODEReactionRule()
+ for (coeff, sp) in leftside:
+ if isinstance(coeff, float) and isinstance(sp, Species):
+ reaction.add_reactant(sp, coeff)
+ for (coeff, sp) in rightside:
+ if isinstance(coeff, float) and isinstance(sp, Species):
+ reaction.add_product(sp, coeff)
+ if (k != 0.0):
+ reaction.set_k(k)
+ return reaction
+
+# Variable(adjust is needed)
+init_A = 6.0e-2
+init_B = 0.0
+init_P = 0.0
+init_X = 5.025e-11
+init_Y = 3.0e-2
+init_Z = 4.8e-8
+
+f = 1.0
+
+k_1 = 1.34
+k_2 = 1.6e+9
+k_3 = 8.0e+3
+k_4 = 4.0e+7
+k_5 = 1.0
+
+show_interval_steps = 100
+
+def singlerun():
+ L = 1.0
+ edge_length = Real3(L, L, L)
+ volume = L * L * L
+
+ # Species
+ A, B = Species("A"), Species("B")
+ X, Y, Z = Species("X"), Species("Y"), Species("Z")
+ P = Species("P")
+
+ # A + Y -> X + P
+ rr1 = generate_ode_reaction( [(1.0, A), (1.0, Y)], [(1.0, X), (1.0, P)] )
+ rr1.set_k(k_1)
+ # X + Y -> P
+ rr2 = generate_ode_reaction( [(1.0, X), (1.0, Y)], [(2.0, P)] )
+ rr2.set_k(k_2)
+ # A + X -> 2X + 2Z
+ rr3 = generate_ode_reaction( [(1.0, A), (1.0, X)], [(2.0, X), (1.0, Z)] )
+ rr3.set_k(k_3)
+ # X + X -> A + P
+ rr4 = generate_ode_reaction( [(2.0, X)], [(1.0, A), (1.0, P)] )
+ rr4.set_k(k_4)
+ # Z -> fY
+ rr5 = generate_ode_reaction( [(1.0, Z)], [(f, Y)] )
+ rr5.set_k(k_5)
+
+ m = ODENetworkModel()
+ for r in [rr1, rr2, rr3, rr4, rr5]:
+ m.add_reaction_rule(r)
+ for r in m.ode_reaction_rules():
+ print r.as_string()
+
+ w = ODEWorld(edge_length)
+ w.set_value(A, init_A)
+ w.set_value(B, init_B)
+ w.set_value(P, init_P)
+ w.set_value(X, init_X)
+ w.set_value(Y, init_Y)
+ w.set_value(Z, init_Z)
+
+ sim = ODESimulator(m, w)
+ next_time, dt = 0.0, 0.01
+
+ print "{:5f},{:e},{:e},{:e}".format(
+ sim.t(), w.get_value(X), w.get_value(Y), w.get_value(Z))
+ for i in xrange(200000):
+ next_time += dt
+ sim.step(next_time)
+ if i % show_interval_steps == 0:
+ #sys.stderr.write("{}\n".format(sim.t()) )
+ print "{:5f},{:e},{:e},{:e}".format(
+ sim.t(), w.get_value(X), w.get_value(Y), w.get_value(Z))
+
+singlerun()
+print "done"
diff --git a/python/samples/reaction_reader/CaOscillate_Func/CaOscillate_Func.py b/python/samples/reaction_reader/CaOscillate_Func/CaOscillate_Func.py
new file mode 100644
index 0000000..c361be6
--- /dev/null
+++ b/python/samples/reaction_reader/CaOscillate_Func/CaOscillate_Func.py
@@ -0,0 +1,98 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ Null | 1
+ Ga | 2
+ PLC | 3
+ Ca | 4
+
+ at reaction_rules
+def rulegen():
+ Null > Ga + Null | 1
+ Ga > Ga + Ga | 2
+ Ga + PLC > PLC | 3
+ Ga + Ca > Ca | 4
+ Ga > PLC + Ga | 5
+ PLC + Null > Null | 6
+ Ga > Ca + Ga | 7
+ Ca + Null > Null | 8
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+# begin model
+# begin parameters
+# Na 6.022e23 # Avogadro's # [mol^-1]
+# V 1e-21 # Volume [L]
+# #
+# k1 0.212*Na*V # [M s^-1]
+# k2 2.85 # [s^-1]
+# k3 1.52 # [s^-1]
+# K4 0.19*Na*V # [M]
+# k5 4.88 # [s^-1]
+# K6 1.18*Na*V # [M]
+# k7 1.24 # [s^-1]
+# k8 32.24*Na*V # [M s^-1]
+# K9 29.09*Na*V # [M]
+# k10 13.58 # [s^-1]
+# k11 153.0*Na*V # [M s^-1]
+# K12 0.16*Na*V # [M]
+# #
+# Ga_0 0.01*Na*V # [M]
+# PLC_0 0.01*Na*V # [M]
+# Ca_0 0.01*Na*V # [M]
+# end parameters
+#
+# begin molecule types
+# Null()
+# Ga()
+# PLC()
+# Ca()
+# end molecule types
+#
+# begin species
+# Null() 1
+# Ga() Ga_0
+# PLC() PLC_0
+# Ca() Ca_0
+# end species
+#
+# begin observables
+# Molecules G Ga()
+# Molecules P PLC()
+# Molecules C Ca()
+# Molecules NULL Null()
+# end observables
+#
+# begin reaction rules
+# Null() -> Ga() + Null() k1
+# Ga() -> Ga() + Ga() k2
+# Ga() + PLC() -> PLC() k3/(K4+G) #Sat(k3,K4)
+# Ga() + Ca() -> Ca() k5/(K6+G) #Sat(k5,K6)
+# Ga() -> PLC() + Ga() k7
+# PLC() + Null() -> Null() k8/(K9+P) #Sat(k8,K9)
+# Ga() -> Ca() + Ga() k10
+# Ca() + Null() -> Null() k11/(K12+C) #Sat(k11,K12)
+# end reaction rules
+# end model
+#
+# ## actions ##
+# generate_network({overwrite=>1})
+# simulate({method=>"ode",t_end=>20,n_output_steps=>200,verbose=>1,atol=>1e-12,rtol=>1e-12})
+# #simulate({method=>"ssa",t_end=>20,n_output_steps=>200,verbose=>1})
+# #simulate({method=>"pla",t_end=>20,n_output_steps=>200,verbose=>1,pla_config=>"fEuler|sb|pre:post|eps=0.03"})
+# #simulate({argfile=>"Models2/simargs.txt"})
diff --git a/python/samples/reaction_reader/CaOscillate_Func/convert.py b/python/samples/reaction_reader/CaOscillate_Func/convert.py
new file mode 100644
index 0000000..eadaf93
--- /dev/null
+++ b/python/samples/reaction_reader/CaOscillate_Func/convert.py
@@ -0,0 +1,21 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+from CaOscillate_Func import attributegen, rulegen
+
+'''
+with open("too_old_export.bngl", "w") as fd:
+ export_bng(fd, attributegen(), rulegen())
+'''
+
+#with open("old_export.bngl", "w") as fd:
+# convert2bng_moleculetypes(fd, rulegen() )
+# convert2bng_seed_species(fd, attributegen() )
+# convert2bng_reaction_rules(fd, rulegen() )
+
+with open("new_export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rulegen())
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/Haugh2b/Haugh2b.py b/python/samples/reaction_reader/Haugh2b/Haugh2b.py
new file mode 100644
index 0000000..707881f
--- /dev/null
+++ b/python/samples/reaction_reader/Haugh2b/Haugh2b.py
@@ -0,0 +1,146 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen(R_tot):
+ R(KD,Y1=P) | R_tot
+ S1(PTP,SH2) | 1.00
+ S2(SH2,Y=U) | 0.25
+
+ at reaction_rules
+def rulegen(
+ kon_S1, koff_S1, kon_S2, koff_S2, kp1_PTP, km1_PTP, kcat_PTP,
+ kp1_KD, km1_KD, kcat_KD, chi_m):
+ # Binding of S1(SH2) from cytosol
+ (R(Y1=P) + S1(SH2) == R(Y1=P^1).S1(SH2^1)
+ | (kon_S1, koff_S1) | ExcludeReactants(2, R))
+
+ # Binding of S1(SH2) from membrane
+ (R(Y1=P) + S1(SH2) == R(Y1=P^1).S1(SH2^1)
+ | (chi_m*kon_S1, koff_S1) | IncludeReactants(2, R))
+
+ # Binding of S2(SH2) from cytosol
+ (R(Y1=P) + S2(SH2) == R(Y1=P^1).S2(SH2^1)
+ | (kon_S2, koff_S2) | ExcludeReactants(2, R))
+
+ # Binding of S2(SH2) from membrane
+ (R(Y1=P) + S2(SH2) == R(Y1=P^1).S2(SH2^1)
+ | (chi_m*kon_S2, koff_S2) | IncludeReactants(2, R))
+
+ # Binding of R(KD) to S2(Y=U) intracomplex and phosphorylation
+ R(KD,Y1=P^1).S2(SH2^1,Y=U) == R(KD^2,Y1=P^1).S2(SH2^1,Y=U^2) | (kp1_KD, km1_KD)
+ R(KD^2,Y1=P^1).S2(SH2^1,Y=U^2) > R(KD,Y1=P^1).S2(SH2^1,Y=P) | kcat_KD
+
+ # Binding of S2(Y=P) in cytosol to S1(PTP) in cytosol
+ (S2(Y=P) + S1(PTP) == S2(Y=P^1).S1(PTP^1)
+ | (kp1_PTP, km1_PTP) | ExcludeReactants(1, R) | ExcludeReactants(2, R))
+
+ # Binding of S2(Y=P) in cytosol to S1(PTP) at membrane
+ (S2(Y=P) + S1(PTP) == S2(Y=P^1).S1(PTP^1)
+ | (kp1_PTP, km1_PTP) | ExcludeReactants(1, R) | IncludeReactants(2, R))
+
+ # Binding of S2(Y=P) at membran to S1(PTP) in cytosol
+ (S2(Y=P) + S1(PTP) == S2(Y=P^1).S1(PTP^1)
+ | (kp1_PTP, km1_PTP) | IncludeReactants(1, R) | ExcludeReactants(2, R))
+
+ # Binding of S2(Y=P) at membrane to S1(PTP) at membrane
+ (S2(Y=P) + S1(PTP) == S2(Y=P^1).S1(PTP^1)
+ | (chi_m*kp1_PTP, km1_PTP) | IncludeReactants(1, R) | IncludeReactants(2, R))
+
+ # Dephosphorylation of S2(Y=P)
+ S2(Y=P^1).S1(PTP^1) > S2(Y=U) + S1(PTP) | kcat_PTP
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen(1)):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen(1, 0.1, 1, 0.001, 0.1, 90, 10, 10, 99, 1, 100)
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+#begin model
+#begin parameters
+# kon_S1 1
+# koff_S1 0.1
+# kon_S2 1
+# koff_S2 0.001
+# kp1_PTP 0.1
+# km1_PTP 90
+# kcat_PTP 10
+# kp1_KD 10
+# km1_KD 99
+# kcat_KD 1
+# chi_m 100
+# R_tot 1
+#end parameters
+#
+#begin species
+# #R(KD,Y1~U,Y2~U) 1.00
+# R(KD,Y1~P) R_tot
+# S1(PTP,SH2) 1.00
+# S2(SH2,Y~U) 0.25
+#end species
+#
+#begin reaction rules
+#
+# # Binding of S1(SH2) from cytosol
+# R(Y1~P) + S1(SH2) <-> R(Y1~P!1).S1(SH2!1) kon_S1, koff_S1 \
+# exclude_reactants(2,R)
+#
+# # Binding of S1(SH2) from membrane
+# R(Y1~P) + S1(SH2) <-> R(Y1~P!1).S1(SH2!1) chi_m*kon_S1, koff_S1 \
+# include_reactants(2,R)
+#
+# # Binding of S2(SH2) from cytosol
+# R(Y1~P) + S2(SH2) <-> R(Y1~P!1).S2(SH2!1) kon_S2, koff_S2 \
+# exclude_reactants(2,R)
+#
+# # Binding of S2(SH2) from membrane
+# R(Y1~P) + S2(SH2) <-> R(Y1~P!1).S2(SH2!1) chi_m*kon_S2, koff_S2 \
+# include_reactants(2,R)
+#
+# # Binding of R(KD) to S2(Y~U) intracomplex and phosphorylation
+# R(KD,Y1~P!1).S2(SH2!1,Y~U) <-> R(KD!2,Y1~P!1).S2(SH2!1,Y~U!2) kp1_KD, km1_KD
+# R(KD!2,Y1~P!1).S2(SH2!1,Y~U!2) -> R(KD,Y1~P!1).S2(SH2!1,Y~P) kcat_KD
+#
+# # Binding of S2(Y~P) in cytosol to S1(PTP) in cytosol
+# S2(Y~P) + S1(PTP) <-> S2(Y~P!1).S1(PTP!1) kp1_PTP, km1_PTP \
+# exclude_reactants(1,R) exclude_reactants(2,R)
+#
+# # Binding of S2(Y~P) in cytosol to S1(PTP) at membrane
+# S2(Y~P) + S1(PTP) <-> S2(Y~P!1).S1(PTP!1) kp1_PTP, km1_PTP \
+# exclude_reactants(1,R) include_reactants(2,R)
+#
+# # Binding of S2(Y~P) at membran to S1(PTP) in cytosol
+# S2(Y~P) + S1(PTP) <-> S2(Y~P!1).S1(PTP!1) kp1_PTP, km1_PTP \
+# include_reactants(1,R) exclude_reactants(2,R)
+#
+# # Binding of S2(Y~P) at membrane to S1(PTP) at membrane
+# S2(Y~P) + S1(PTP) <-> S2(Y~P!1).S1(PTP!1) chi_m*kp1_PTP, km1_PTP \
+# include_reactants(1,R) include_reactants(2,R)
+#
+# # Dephosphorylation of S2(Y~P)
+# S2(Y~P!1).S1(PTP!1) -> S2(Y~U) + S1(PTP) kcat_PTP
+#end reaction rules
+#
+#begin observables
+# Molecules S2_P_tot S2(Y~P!?)
+# Molecules S2_P_mem S2(SH2!1,Y~P!?).R(Y1~P!1), S2(SH2,Y~P!1).S1(PTP!1,SH2!2).R(Y1!2)
+# Molecules R_total R
+# Molecules S1_total S1
+# Molecules S2_total S2
+#end observables
+#end model
+#
+### actions ##
+#generate_network({overwrite=>1})
+#simulate({method=>"ode",t_end=>50,n_steps=>5,rtol=>1e-12,atol=>1e-12})
+#
diff --git a/python/samples/reaction_reader/Haugh2b/convert.py b/python/samples/reaction_reader/Haugh2b/convert.py
new file mode 100644
index 0000000..6eab5b7
--- /dev/null
+++ b/python/samples/reaction_reader/Haugh2b/convert.py
@@ -0,0 +1,13 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+from Haugh2b import attributegen, rulegen
+
+
+with open("new_export.bngl", "w") as f:
+ rules = rulegen(1, 0.1, 1, 0.001, 0.1, 90, 10, 10, 99, 1, 100)
+ bng_mng = Convert2BNGManager(attributegen(1), rules)
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/Repressilator/Repressilator.py b/python/samples/reaction_reader/Repressilator/Repressilator.py
new file mode 100644
index 0000000..18036c9
--- /dev/null
+++ b/python/samples/reaction_reader/Repressilator/Repressilator.py
@@ -0,0 +1,195 @@
+import math
+
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ gTetR(lac1,lac2) | 1
+ gCI(tet1,tet2) | 1
+ gLacI(cI1,cI2) | 1
+ # gTetR(lac1^1,lac2^2).pLacI(tet^1).pLacI(tet^2) | 1
+ # gCI(tet1^1,tet2^2).pTetR(cI^1).pTetR(cI^2) | 1
+ # gLacI(cI1^1,cI2^2).pCI(lac^1).pCI(lac^2) | 1
+ # mTetR | 3163
+ # mCI | 6819
+ # mLacI | 129
+ # pTetR(cI) | 183453
+ # pCI(lac) | 2006198
+ # pLacI(tet) | 165670
+
+ at reaction_rules
+def rulegen(Na, V, c0, c1, c2, c3, c4, c5, c6, c7, tF, rF, pF):
+ (gTetR(lac1,lac2) + pLacI(tet) == gTetR(lac1^1,lac2).pLacI(tet^1)
+ | (c0 / Na / V * tF / pF, c1 * tF))
+
+ (gTetR(lac1^_,lac2) + pLacI(tet) == gTetR(lac1^_,lac2^1).pLacI(tet^1)
+ | (c0 / Na / V * tF / pF, c2 * tF))
+
+ gTetR(lac1,lac2) > gTetR(lac1,lac2) + mTetR | (c3 * rF)
+ gTetR(lac1^_) > gTetR(lac1^_) + mTetR | (c4 * rF)
+ mTetR > mTetR + pTetR(cI) | (c5 / rF * pF)
+ mTetR > ~mTetR | c6
+ pTetR(cI) > ~pTetR(cI) | c7
+
+ (gCI(tet1,tet2) + pTetR(cI) == gCI(tet1^1,tet2).pTetR(cI^1)
+ | (c0 / Na / V * tF / pF, c1 * tF))
+
+ (gCI(tet1^_,tet2) + pTetR(cI) == gCI(tet1^_,tet2^1).pTetR(cI^1)
+ | (c0 / Na / V * tF / pF, c2 * tF))
+
+ gCI(tet1,tet2) > gCI(tet1,tet2) + mCI | (c3 * rF)
+ gCI(tet1^_) > gCI(tet1^_) + mCI | (c4 * rF)
+ mCI > mCI + pCI(lac) | (c5 / rF * pF)
+ mCI > ~mCI | c6
+ pCI(lac) > ~pCI(lac) | c7
+
+ (gLacI(cI1,cI2) + pCI(lac) == gLacI(cI1^1,cI2).pCI(lac^1)
+ | (c0 / Na / V * tF / pF, c1 * tF))
+
+ (gLacI(cI1^_,cI2) + pCI(lac) == gLacI(cI1^_,cI2^1).pCI(lac^1)
+ | (c0 / Na / V * tF / pF, c2 * tF))
+
+ gLacI(cI1,cI2) > gLacI(cI1,cI2) + mLacI | (c3 * rF)
+ gLacI(cI1^_) > gLacI(cI1^_) + mLacI | (c4 * rF)
+ mLacI > mLacI + pLacI(tet) | (c5 / rF * pF)
+ mLacI > ~mLacI | c6
+ pLacI(tet) > ~pLacI(tet) | c7
+
+# (gTetR(lac,lac) + pLacI(tet) == gTetR(lac^1,lac).pLacI(tet^1)
+# | (c0 / Na / V * tF / pF, c1 * tF))
+#
+# (gTetR(lac^_,lac) + pLacI(tet) == gTetR(lac^_,lac^1).pLacI(tet^1)
+# | (c0 / Na / V * tF / pF, c2 * tF))
+#
+# gTetR(lac,lac) > gTetR(lac,lac) + mTetR | (c3 * rF)
+# gTetR(lac^_) > gTetR(lac^_) + mTetR | (c4 * rF)
+# mTetR > mTetR + pTetR(cI) | (c5 / rF * pF)
+# mTetR + Null > Null | c6
+# pTetR(cI) + Null > Null | c7
+#
+# (gCI(tet,tet) + pTetR(cI) == gCI(tet^1,tet).pTetR(cI^1)
+# | (c0 / Na / V * tF / pF, c1 * tF))
+#
+# (gCI(tet^_,tet) + pTetR(cI) == gCI(tet^_,tet^1).pTetR(cI^1)
+# | (c0 / Na / V * tF / pF, c2 * tF))
+#
+# gCI(tet,tet) > gCI(tet,tet) + mCI | (c3 * rF)
+#
+# gCI(tet^_) > gCI(tet^_) + mCI | (c4 * rF)
+# mCI > mCI + pCI(lac) | (c5 / rF * pF)
+# mCI + Null > Null | c6
+# pCI(lac) + Null > Null | c7
+#
+# (gLacI(cI,cI) + pCI(lac) == gLacI(cI^1,cI).pCI(lac^1)
+# | (c0 / Na / V * tF / pF, c1 * tF))
+#
+# (gLacI(cI^_,cI) + pCI(lac) == gLacI(cI^_,cI^1).pCI(lac^1)
+# | (c0 / Na / V * tF / pF, c2 * tF))
+#
+# gLacI(cI,cI) > gLacI(cI,cI) + mLacI | (c3 * rF)
+# gLacI(cI^_) > gLacI(cI^_) + mLacI | (c4 * rF)
+# mLacI > mLacI + pLacI(tet) | (c5 / rF * pF)
+# mLacI + Null > Null | c6
+# pLacI(tet) + Null > Null | c7
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen(
+ 6.022e23 ,1.4e-15, 1e9, 224, 9, 0.5, 5e-4, 0.167,
+ math.log(2) / 120, math.log(2) / 600, 1e-4, 1000, 1000)
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+#begin model
+#begin parameters
+# Na 6.022e23 # Avogadro's [mol^-1]
+# V 1.4e-15 # Cell volume [L]
+# #
+# c0 1e9 # M^-1 s^-1
+# c1 224 # s^-1
+# c2 9 # s^-1
+# c3 0.5 # s^-1
+# c4 5e-4 # s^-1
+# c5 0.167 # s^-1
+# c6 ln(2)/120 # s^-1
+# c7 ln(2)/600 # s^-1
+# #
+# tF 1e-4 # telegraph factor
+# rF 1000 # rna factor
+# pF 1000 # protein factor
+#end parameters
+#
+#begin molecule types
+# Null()
+# gTetR(lac,lac)
+# gCI(tet,tet)
+# gLacI(cI,cI)
+# mTetR()
+# mCI()
+# mLacI()
+# pTetR(cI)
+# pCI(lac)
+# pLacI(tet)
+#end molecule types
+#
+#begin seed species
+# Null() 1
+# gTetR(lac!1,lac!2).pLacI(tet!1).pLacI(tet!2) 1
+# gCI(tet!1,tet!2).pTetR(cI!1).pTetR(cI!2) 1
+# gLacI(cI!1,cI!2).pCI(lac!1).pCI(lac!2) 1
+# mTetR() 3163
+# mCI() 6819
+# mLacI() 129
+# pTetR(cI) 183453
+# pCI(lac) 2006198
+# pLacI(tet) 165670
+#end seed species
+#
+#begin observables
+# Molecules pTetR pTetR(cI)
+# Molecules pCI pCI(lac)
+# Molecules pLacI pLacI(tet)
+# Molecules NULL Null()
+#end observables
+#
+#begin reaction rules
+# gTetR(lac,lac) + pLacI(tet) <-> gTetR(lac!1,lac).pLacI(tet!1) c0/Na/V*tF/pF, c1*tF
+# gTetR(lac!+,lac) + pLacI(tet) <-> gTetR(lac!+,lac!1).pLacI(tet!1) c0/Na/V*tF/pF, c2*tF
+# gTetR(lac,lac) -> gTetR(lac,lac) + mTetR() c3*rF
+# gTetR(lac!+) -> gTetR(lac!+) + mTetR() c4*rF
+# mTetR() -> mTetR() + pTetR(cI) c5/rF*pF
+# mTetR() + Null() -> Null() c6
+# pTetR(cI) + Null() -> Null() c7
+# #
+# gCI(tet,tet) + pTetR(cI) <-> gCI(tet!1,tet).pTetR(cI!1) c0/Na/V*tF/pF, c1*tF
+# gCI(tet!+,tet) + pTetR(cI) <-> gCI(tet!+,tet!1).pTetR(cI!1) c0/Na/V*tF/pF, c2*tF
+# gCI(tet,tet) -> gCI(tet,tet) + mCI() c3*rF
+# gCI(tet!+) -> gCI(tet!+) + mCI() c4*rF
+# mCI() -> mCI() + pCI(lac) c5/rF*pF
+# mCI() + Null() -> Null() c6
+# pCI(lac) + Null() -> Null() c7
+# #
+# gLacI(cI,cI) + pCI(lac) <-> gLacI(cI!1,cI).pCI(lac!1) c0/Na/V*tF/pF, c1*tF
+# gLacI(cI!+,cI) + pCI(lac) <-> gLacI(cI!+,cI!1).pCI(lac!1) c0/Na/V*tF/pF, c2*tF
+# gLacI(cI,cI) -> gLacI(cI,cI) + mLacI() c3*rF
+# gLacI(cI!+) -> gLacI(cI!+) + mLacI() c4*rF
+# mLacI() -> mLacI() + pLacI(tet) c5/rF*pF
+# mLacI() + Null() -> Null() c6
+# pLacI(tet) + Null() -> Null() c7
+#end reaction rules
+#end model
+#
+#generate_network({overwrite=>1})
+#simulate({method=>"ode",t_end=>4e4,n_steps=>4e2,verbose=>1,atol=>1e-12,rtol=>1e-12})
+##simulate({method=>"pla",t_end=>4e4,n_steps=>4e2,verbose=>1,pla_config=>"fEuler|sb|pre:post|eps=0.03"})
diff --git a/python/samples/reaction_reader/Repressilator/convert.py b/python/samples/reaction_reader/Repressilator/convert.py
new file mode 100644
index 0000000..8705fec
--- /dev/null
+++ b/python/samples/reaction_reader/Repressilator/convert.py
@@ -0,0 +1,16 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+from Repressilator import attributegen, rulegen
+import math
+
+rules = rulegen(
+ 6.022e23 ,1.4e-15, 1e9, 224, 9, 0.5, 5e-4, 0.167,
+ math.log(2) / 120, math.log(2) / 600, 1e-4, 1000, 1000)
+
+with open("export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rules)
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/Repressilator/export.bngl b/python/samples/reaction_reader/Repressilator/export.bngl
new file mode 100644
index 0000000..db17713
--- /dev/null
+++ b/python/samples/reaction_reader/Repressilator/export.bngl
@@ -0,0 +1,73 @@
+begin molecule types
+ Null()
+ gTetR(lac1,lac2)
+ mCI()
+ gCI(tet1,tet2)
+ pCI(lac)
+ mTetR()
+ pLacI(tet)
+ pTetR(cI)
+ gLacI(cI2,cI1)
+ mLacI()
+end molecule types
+begin seed species
+ gTetR(lac1,lac2) 1.000000
+ gCI(tet1,tet2) 1.000000
+ gLacI(cI1,cI2) 1.000000
+end seed species
+begin reaction rules
+ # gTetR(lac1,lac2)+pLacI(tet)>gTetR(lac1^1,lac2).pLacI(tet^1)
+ gTetR(lac1,lac2)+pLacI(tet) -> gTetR(lac1!1,lac2).pLacI(tet!1) 0.000000
+ # gTetR(lac1^1,lac2).pLacI(tet^1)>gTetR(lac1,lac2)+pLacI(tet)
+ gTetR(lac1!1,lac2).pLacI(tet!1) -> gTetR(lac1,lac2)+pLacI(tet) 0.022400
+ # gTetR(lac1^_,lac2)+pLacI(tet)>gTetR(lac1^_,lac2^1).pLacI(tet^1)
+ gTetR(lac1!+,lac2)+pLacI(tet) -> gTetR(lac1!+,lac2!1).pLacI(tet!1) 0.000000
+ # gTetR(lac1^_,lac2^1).pLacI(tet^1)>gTetR(lac1^_,lac2)+pLacI(tet)
+ gTetR(lac1!+,lac2!1).pLacI(tet!1) -> gTetR(lac1!+,lac2)+pLacI(tet) 0.000900
+ # gTetR(lac1,lac2)>gTetR(lac1,lac2)+mTetR()
+ gTetR(lac1,lac2) -> gTetR(lac1,lac2)+mTetR() 500.000000
+ # gTetR(lac1^_)>gTetR(lac1^_)+mTetR()
+ gTetR(lac1!+) -> gTetR(lac1!+)+mTetR() 0.500000
+ # mTetR()>mTetR()+pTetR(cI)
+ mTetR() -> mTetR()+pTetR(cI) 0.167000
+ # mTetR()>
+ mTetR()+Null -> Null 0.005776
+ # pTetR(cI)>
+ pTetR(cI)+Null -> Null 0.001155
+ # gCI(tet1,tet2)+pTetR(cI)>gCI(tet1^1,tet2).pTetR(cI^1)
+ gCI(tet1,tet2)+pTetR(cI) -> gCI(tet1!1,tet2).pTetR(cI!1) 0.000000
+ # gCI(tet1^1,tet2).pTetR(cI^1)>gCI(tet1,tet2)+pTetR(cI)
+ gCI(tet1!1,tet2).pTetR(cI!1) -> gCI(tet1,tet2)+pTetR(cI) 0.022400
+ # gCI(tet1^_,tet2)+pTetR(cI)>gCI(tet1^_,tet2^1).pTetR(cI^1)
+ gCI(tet1!+,tet2)+pTetR(cI) -> gCI(tet1!+,tet2!1).pTetR(cI!1) 0.000000
+ # gCI(tet1^_,tet2^1).pTetR(cI^1)>gCI(tet1^_,tet2)+pTetR(cI)
+ gCI(tet1!+,tet2!1).pTetR(cI!1) -> gCI(tet1!+,tet2)+pTetR(cI) 0.000900
+ # gCI(tet1,tet2)>gCI(tet1,tet2)+mCI()
+ gCI(tet1,tet2) -> gCI(tet1,tet2)+mCI() 500.000000
+ # gCI(tet1^_)>gCI(tet1^_)+mCI()
+ gCI(tet1!+) -> gCI(tet1!+)+mCI() 0.500000
+ # mCI()>mCI()+pCI(lac)
+ mCI() -> mCI()+pCI(lac) 0.167000
+ # mCI()>
+ mCI()+Null -> Null 0.005776
+ # pCI(lac)>
+ pCI(lac)+Null -> Null 0.001155
+ # gLacI(cI1,cI2)+pCI(lac)>gLacI(cI1^1,cI2).pCI(lac^1)
+ gLacI(cI1,cI2)+pCI(lac) -> gLacI(cI1!1,cI2).pCI(lac!1) 0.000000
+ # gLacI(cI1^1,cI2).pCI(lac^1)>gLacI(cI1,cI2)+pCI(lac)
+ gLacI(cI1!1,cI2).pCI(lac!1) -> gLacI(cI1,cI2)+pCI(lac) 0.022400
+ # gLacI(cI1^_,cI2)+pCI(lac)>gLacI(cI1^_,cI2^1).pCI(lac^1)
+ gLacI(cI1!+,cI2)+pCI(lac) -> gLacI(cI1!+,cI2!1).pCI(lac!1) 0.000000
+ # gLacI(cI1^_,cI2^1).pCI(lac^1)>gLacI(cI1^_,cI2)+pCI(lac)
+ gLacI(cI1!+,cI2!1).pCI(lac!1) -> gLacI(cI1!+,cI2)+pCI(lac) 0.000900
+ # gLacI(cI1,cI2)>gLacI(cI1,cI2)+mLacI()
+ gLacI(cI1,cI2) -> gLacI(cI1,cI2)+mLacI() 500.000000
+ # gLacI(cI1^_)>gLacI(cI1^_)+mLacI()
+ gLacI(cI1!+) -> gLacI(cI1!+)+mLacI() 0.500000
+ # mLacI()>mLacI()+pLacI(tet)
+ mLacI() -> mLacI()+pLacI(tet) 0.167000
+ # mLacI()>
+ mLacI()+Null -> Null 0.005776
+ # pLacI(tet)>
+ pLacI(tet)+Null -> Null 0.001155
+end reaction rules
diff --git a/python/samples/reaction_reader/SHP2_base_model/SHP2_base_model.py b/python/samples/reaction_reader/SHP2_base_model/SHP2_base_model.py
new file mode 100644
index 0000000..5ce324e
--- /dev/null
+++ b/python/samples/reaction_reader/SHP2_base_model/SHP2_base_model.py
@@ -0,0 +1,299 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ S(CSH2,NSH2=C,PTP=C) | 1
+ # Pre-dimerized receptors
+ R(DD^1,Y1=U,Y2=P).R(DD^1,Y1=U,Y2=P) | 2
+
+ at reaction_rules
+def rulegen(
+ kdim, kopen, kclose, kon_CSH2, koff_CSH2, kon_NSH2, koff_NSH2, kkin_Y1,
+ kon_PTP, koff_PTP, kcat_PTP, chi_r1, chi_r2, chi_r3, chi_r4, chi_r5,
+ chi_r6, chi_r7, chi_r8, chi_r9, chi_r10 , chi_r11, R_dim, S_tot):
+
+ # Intra-complex phosphorylation
+ R(DD^_,Y1=U) > R(DD^_,Y1=P) | kkin_Y1
+
+ # Equilibrium between the closed form and open form of S
+ S(NSH2=C,PTP=C) == S(NSH2=O,PTP=O) | (kopen, kclose)
+
+ # # Binding of S(CSH2) from cytosol
+ # (R(Y2=P) + S(CSH2) == R(Y2=P^1).S(CSH2^1)
+ # | (kon_CSH2,koff_CSH2) | ExcludeReactants(2, R))
+
+ # # Binding of S(NSH2=O) from cytosol
+ # (R(Y2=P) + S(NSH2=O) == R(Y2=P^1).S(NSH2=O^1)
+ # | (kon_NSH2,koff_NSH2) | ExcludeReactants(2, R))
+
+ # # Binding of S(PTP=O) from cytosol
+ # (R(Y1=P) + S(PTP=O) == R(Y1=P^1).S(PTP=O^1)
+ # | (kon_PTP,koff_PTP) | ExcludeReactants(2, R))
+
+ # Binding of S(CSH2) from cytosol
+ (R(Y2=P) + S(CSH2,NSH2,PTP) == R(Y2=P^1).S(CSH2^1,NSH2,PTP)
+ | (kon_CSH2,koff_CSH2))
+
+ # Binding of S(NSH2=O) from cytosol
+ (R(Y2=P) + S(CSH2,PTP,NSH2=O) == R(Y2=P^1).S(CSH2,PTP,NSH2=O^1)
+ | (kon_NSH2,koff_NSH2))
+
+ # Binding of S(PTP=O) from cytosol
+ (R(Y1=P) + S(CSH2,NSH2,PTP=O) == R(Y1=P^1).S(CSH2,NSH2,PTP=O^1)
+ | (kon_PTP,koff_PTP))
+
+ # Dephosphorylation of R(Y1=P)
+ R(Y1=P^1).S(PTP=O^1) > R(Y1=U) + S(PTP=O) | kcat_PTP
+ R(Y1=P^1).S(PTP=O^1) > R(Y1=U).S(PTP=O) | kcat_PTP
+
+ # 1 Intra-complex binding: CSH2 bound, association of NSH2 (open) with other receptor
+ (R(Y2=P).S(CSH2^_,NSH2=O,PTP=O) == R(Y2=P^1).S(CSH2^_,NSH2=O^1,PTP=O)
+ | (chi_r1 * kon_NSH2, koff_NSH2))
+
+ # 2 Intra-complex binding: CSH2 bound, association of PTP (open) with same receptor
+ (R(Y1=P,Y2=P^1).S(CSH2^1,NSH2=O,PTP=O)
+ == R(Y1=P^2,Y2=P^1).S(CSH2^1,NSH2=O,PTP=O^2)
+ | (chi_r2 * kon_PTP, koff_PTP))
+
+ # 3 Intra-complex binding: CSH2 bound, association of PTP (open) with other receptor
+ (R(Y1=P).R(Y2=P^1).S(CSH2^1,NSH2=O,PTP=O)
+ == R(Y1=P^2).R(Y2=P^1).S(CSH2^1,NSH2=O,PTP=O^2)
+ | (chi_r3 * kon_PTP, koff_PTP))
+
+ # 4 Intra-complex binding: NSH2 bound, association of CSH2 with other receptor
+ (R(Y2=P).S(CSH2,NSH2=O^_,PTP=O) == R(Y2=P^1).S(CSH2^1,NSH2=O^_,PTP=O)
+ | (chi_r1 * kon_CSH2, koff_CSH2))
+
+ # 5 Intra-complex binding: NSH2 bound, association of PTP with other receptor
+ (R(Y1=P).R(Y2=P^1).S(CSH2,NSH2=O^1,PTP=O)
+ == R(Y1=P^2).R(Y2=P^1).S(CSH2,NSH2=O^1,PTP=O^2)
+ | (chi_r4 * kon_PTP, koff_PTP))
+
+ # 6 Intracomplex binding: NSH2 bound, association of PTP with same receptor
+ (R(Y1=P,Y2=P^1).S(CSH2,NSH2=O^1,PTP=O)
+ == R(Y1=P^2,Y2=P^1).S(CSH2,NSH2=O^1,PTP=O^2)
+ | (chi_r5 * kon_PTP, koff_PTP))
+
+ # 7 Intra-complex binding: PTP bound, association of CSH2 with same receptor
+ (R(Y1=P^1,Y2=P).S(CSH2,NSH2=O,PTP=O^1)
+ == R(Y1=P^1,Y2=P^2).S(CSH2^2,NSH2=O,PTP=O^1)
+ | (chi_r2 * kon_CSH2, koff_CSH2))
+
+ # 8 Intra-complex binding: PTP bound, association of CSH2 with other receptor
+ (R(Y1=P^1).R(Y2=P).S(CSH2,NSH2=O,PTP=O^1)
+ == R(Y1=P^1).R(Y2=P^2).S(CSH2^2,NSH2=O,PTP=O^1)
+ | (chi_r3 * kon_CSH2, koff_CSH2))
+
+ # 9 Intra-complex binding: PTP bound, association of NSH2 with other receptor
+ (R(Y1=P^1).R(Y2=P).S(CSH2,NSH2=O,PTP=O^1)
+ == R(Y1=P^1).R(Y2=P^2).S(CSH2,NSH2=O^2,PTP=O^1)
+ | (chi_r4 * kon_NSH2, koff_NSH2))
+
+ # 10 Intra-complex binding: PTP bound, association of NSH2 with same receptor
+ (R(Y1=P^1,Y2=P).S(CSH2,NSH2=O,PTP=O^1)
+ == R(Y1=P^1,Y2=P^2).S(CSH2,NSH2=O^2,PTP=O^1)
+ | (chi_r5 * kon_NSH2, koff_NSH2))
+
+ # 11 Intra-complex binding: CSH2 & NSH2 bound, assoc. of PTP with same receptor as CSH2
+ (R(Y1=P,Y2=P^1).R(Y2=P^2).S(CSH2^1,NSH2=O^2,PTP=O)
+ == R(Y1=P^3,Y2=P^1).R(Y2=P^2).S(CSH2^1,NSH2=O^2,PTP=O^3)
+ | (chi_r6 * kon_PTP,koff_PTP))
+
+ # 12 Intra-complex binding: CSH2 & NSH2 bound, assoc. of PTP with same receptor as NSH2
+ (R(Y1=P,Y2=P^1).R(Y2=P^2).S(CSH2^2,NSH2=O^1,PTP=O)
+ == R(Y1=P^3,Y2=P^1).R(Y2=P^2).S(CSH2^2,NSH2=O^1,PTP=O^3)
+ | (chi_r7 * kon_PTP, koff_PTP))
+
+ # 13 Intra-complex binding: CSH2 & PTP bound to the same receptor, assoc. of NSH2
+ (R(Y1=P^1,Y2=P^2).R(Y2=P).S(CSH2^2,NSH2=O,PTP=O^1)
+ == R(Y1=P^1,Y2=P^2).R(Y2=P^3).S(CSH2^2,NSH2=O^3,PTP=O^1)
+ | (chi_r8 * kon_NSH2, koff_NSH2))
+
+ # 14 Intra-complex binding: CSH2 & PTP bound to different receptors, assoc. of NSH2
+ (R(Y2=P^1).R(Y1=P^2,Y2=P).S(CSH2^1,NSH2=O,PTP=O^2)
+ == R(Y2=P^1).R(Y1=P^2,Y2=P^3).S(CSH2^1,NSH2=O^3,PTP=O^2)
+ | (chi_r9 * kon_NSH2, koff_NSH2))
+
+ # 15 Intra-complex binding: PTP & NSH2 bound to different receptors, assoc. of CSH2
+ (R(Y2=P^1).R(Y1=P^2,Y2=P).S(CSH2,NSH2=O^1,PTP=O^2)
+ == R(Y2=P^1).R(Y1=P^2,Y2=P^3).S(CSH2^3,NSH2=O^1,PTP=O^2)
+ | (chi_r10 * kon_CSH2, koff_CSH2))
+
+ # 16 Intra-complex binding: PTP & NSH2 bound to same receptor, assoc. of CSH2
+ (R(Y1=P^1,Y2=P^2).R(Y2=P).S(CSH2,NSH2=O^2,PTP=O^1)
+ == R(Y1=P^1,Y2=P^2).R(Y2=P^3).S(CSH2^3,NSH2=O^2,PTP=O^1)
+ | (chi_r11 * kon_CSH2, koff_CSH2))
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen(
+ 1000, 10, 500, 1, 1, 1, 1, 0.1,
+ 1, 10, 1, 1000, 100, 1000, 1000, 100,
+ 100, 100, 1000, 100, 100, 1000, 0.025, 0.05)
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+## Base model of Shp2 regulation from Barua, Faeder, and Haugh (2006).
+## Copyright 2006, North Carolina State University and Los Alamos National
+## Laboratory
+#
+## Concentration units are in micromolar; time units are in seconds.
+#begin model
+#begin parameters
+# kdim 1000
+#
+# kopen 10
+# kclose 500
+#
+# kon_CSH2 1
+# koff_CSH2 1
+#
+# kon_NSH2 1
+# koff_NSH2 1
+#
+# kkin_Y1 0.1
+#
+# kon_PTP 1
+# koff_PTP 10
+# kcat_PTP 1
+#
+# chi_r1 1000
+# chi_r2 100
+# chi_r3 1000
+# chi_r4 1000
+# chi_r5 100
+# chi_r6 100
+# chi_r7 100
+# chi_r8 1000 # Equals chi_r1*chi_r6/chi_r2
+# chi_r9 100 # Equals chi_r1*chi_r7/chi_r3
+# chi_r10 100 # Equals chi_r1*chi_r6/chi_r4
+# chi_r11 1000 # Equals chi_r1*chi_r7/chi_r5
+#
+# R_dim 0.025 # R_tot= 2*R_dim
+# S_tot 0.05
+#end parameters
+#
+#begin molecule types
+# R(DD,Y1~U~P,Y2~P)
+# S(NSH2~C~O,CSH2,PTP~C~O)
+#end molecule types
+#
+#begin seed species
+# S(NSH2~C,CSH2,PTP~C) S_tot
+# # Pre-dimerized receptors
+# R(DD!1,Y1~U,Y2~P).R(DD!1,Y1~U,Y2~P) R_dim
+#end seed species
+#
+#begin reaction rules
+# # Intra-complex phosphorylation
+# R(DD!+,Y1~U) -> R(DD!+,Y1~P) kkin_Y1
+#
+# # Equilibrium between the closed form and open form of S
+# S(NSH2~C,PTP~C) <-> S(NSH2~O,PTP~O) kopen, kclose
+#
+# # Binding of S(CSH2) from cytosol
+# R(Y2~P) + S(CSH2) <-> R(Y2~P!1).S(CSH2!1) kon_CSH2,koff_CSH2 \
+# exclude_reactants(2,R)
+#
+# # Binding of S(NSH2~O) from cytosol
+# R(Y2~P) + S(NSH2~O) <-> R(Y2~P!1).S(NSH2~O!1) kon_NSH2,koff_NSH2 \
+# exclude_reactants(2,R)
+#
+# # Binding of S(PTP~O) from cytosol
+# R(Y1~P) + S(PTP~O) <-> R(Y1~P!1).S(PTP~O!1) kon_PTP,koff_PTP \
+# exclude_reactants(2,R)
+#
+# # Dephosphorylation of R(Y1~P)
+# R(Y1~P!1).S(PTP~O!1) -> R(Y1~U) + S(PTP~O) kcat_PTP
+# R(Y1~P!1).S(PTP~O!1) -> R(Y1~U).S(PTP~O) kcat_PTP
+#
+# # 1 Intra-complex binding: CSH2 bound, association of NSH2 (open) with other receptor
+# R(Y2~P).S(NSH2~O,CSH2!+,PTP~O) <-> \
+# R(Y2~P!1).S(NSH2~O!1,CSH2!+,PTP~O) chi_r1*kon_NSH2, koff_NSH2
+#
+# # 2 Intra-complex binding: CSH2 bound, association of PTP (open) with same receptor
+# R(Y1~P,Y2~P!1).S(NSH2~O,CSH2!1,PTP~O) <-> \
+# R(Y1~P!2,Y2~P!1).S(NSH2~O,CSH2!1,PTP~O!2) chi_r2*kon_PTP, koff_PTP
+#
+# # 3 Intra-complex binding: CSH2 bound, association of PTP (open) with other receptor
+# R(Y1~P).R(Y2~P!1).S(NSH2~O,CSH2!1,PTP~O) <-> \
+# R(Y1~P!2).R(Y2~P!1).S(NSH2~O,CSH2!1,PTP~O!2) chi_r3*kon_PTP, koff_PTP
+#
+# # 4 Intra-complex binding: NSH2 bound, association of CSH2 with other receptor
+# R(Y2~P).S(NSH2~O!+,CSH2,PTP~O) <-> \
+# R(Y2~P!1).S(NSH2~O!+,CSH2!1,PTP~O) chi_r1*kon_CSH2, koff_CSH2
+#
+# # 5 Intra-complex binding: NSH2 bound, association of PTP with other receptor
+# R(Y1~P).R(Y2~P!1).S(NSH2~O!1,CSH2,PTP~O) <-> \
+# R(Y1~P!2).R(Y2~P!1).S(NSH2~O!1,CSH2,PTP~O!2) chi_r4*kon_PTP, koff_PTP
+#
+# # 6 Intracomplex binding: NSH2 bound, association of PTP with same receptor
+# R(Y1~P,Y2~P!1).S(NSH2~O!1,CSH2,PTP~O) <-> \
+# R(Y1~P!2,Y2~P!1).S(NSH2~O!1,CSH2,PTP~O!2) chi_r5*kon_PTP, koff_PTP
+#
+# # 7 Intra-complex binding: PTP bound, association of CSH2 with same receptor
+# R(Y1~P!1,Y2~P).S(NSH2~O,CSH2,PTP~O!1) <-> \
+# R(Y1~P!1,Y2~P!2).S(NSH2~O,CSH2!2,PTP~O!1) chi_r2*kon_CSH2, koff_CSH2
+#
+# # 8 Intra-complex binding: PTP bound, association of CSH2 with other receptor
+# R(Y1~P!1).R(Y2~P).S(NSH2~O,CSH2,PTP~O!1) <-> \
+# R(Y1~P!1).R(Y2~P!2).S(NSH2~O,CSH2!2,PTP~O!1) chi_r3*kon_CSH2, koff_CSH2
+#
+# # 9 Intra-complex binding: PTP bound, association of NSH2 with other receptor
+# R(Y1~P!1).R(Y2~P).S(NSH2~O,CSH2,PTP~O!1) <-> \
+# R(Y1~P!1).R(Y2~P!2).S(NSH2~O!2,CSH2,PTP~O!1) chi_r4*kon_NSH2, koff_NSH2
+#
+# # 10 Intra-complex binding: PTP bound, association of NSH2 with same receptor
+# R(Y1~P!1,Y2~P).S(NSH2~O,CSH2,PTP~O!1) <-> \
+# R(Y1~P!1,Y2~P!2).S(NSH2~O!2,CSH2,PTP~O!1) chi_r5*kon_NSH2, koff_NSH2
+#
+# # 11 Intra-complex binding: CSH2 & NSH2 bound, assoc. of PTP with same receptor as CSH2
+# R(Y1~P,Y2~P!1).R(Y2~P!2).S(NSH2~O!2,CSH2!1,PTP~O) <-> \
+# R(Y1~P!3,Y2~P!1).R(Y2~P!2).S(NSH2~O!2,CSH2!1,PTP~O!3) \
+# chi_r6*kon_PTP,koff_PTP
+#
+# # 12 Intra-complex binding: CSH2 & NSH2 bound, assoc. of PTP with same receptor as NSH2
+# R(Y1~P,Y2~P!1).R(Y2~P!2).S(NSH2~O!1,CSH2!2,PTP~O) <-> \
+# R(Y1~P!3,Y2~P!1).R(Y2~P!2).S(NSH2~O!1,CSH2!2,PTP~O!3) \
+# chi_r7*kon_PTP, koff_PTP
+#
+# # 13 Intra-complex binding: CSH2 & PTP bound to the same receptor, assoc. of NSH2
+# R(Y1~P!1,Y2~P!2).R(Y2~P).S(NSH2~O,CSH2!2,PTP~O!1) <-> \
+# R(Y1~P!1,Y2~P!2).R(Y2~P!3).S(NSH2~O!3,CSH2!2,PTP~O!1) \
+# chi_r8*kon_NSH2, koff_NSH2
+#
+# # 14 Intra-complex binding: CSH2 & PTP bound to different receptors, assoc. of NSH2
+# R(Y2~P!1).R(Y1~P!2,Y2~P).S(NSH2~O,CSH2!1,PTP~O!2) <-> \
+# R(Y2~P!1).R(Y1~P!2,Y2~P!3).S(NSH2~O!3,CSH2!1,PTP~O!2) \
+# chi_r9*kon_NSH2, koff_NSH2
+#
+# # 15 Intra-complex binding: PTP & NSH2 bound to different receptors, assoc. of CSH2
+# R(Y2~P!1).R(Y1~P!2,Y2~P).S(NSH2~O!1,CSH2,PTP~O!2) <-> \
+# R(Y2~P!1).R(Y1~P!2,Y2~P!3).S(NSH2~O!1,CSH2!3,PTP~O!2) \
+# chi_r10*kon_CSH2, koff_CSH2
+#
+# # 16 Intra-complex binding: PTP & NSH2 bound to same receptor, assoc. of CSH2
+# R(Y1~P!1,Y2~P!2).R(Y2~P).S(NSH2~O!2,CSH2,PTP~O!1) <-> \
+# R(Y1~P!1,Y2~P!2).R(Y2~P!3).S(NSH2~O!2,CSH2!3,PTP~O!1) \
+# chi_r11*kon_CSH2, koff_CSH2
+#end reaction rules
+#
+#begin observables
+# Molecules pYR R(Y1~P!?)
+#end observables
+#end model
+#
+#generate_network({overwrite=>1})
+#simulate({method=>"ode",t_end=>1000,n_steps=>100,steady_state=>1,atol=>1e-10,rtol=>1e-8,sparse=>0})
+#
diff --git a/python/samples/reaction_reader/SHP2_base_model/convert.py b/python/samples/reaction_reader/SHP2_base_model/convert.py
new file mode 100644
index 0000000..74a1f2e
--- /dev/null
+++ b/python/samples/reaction_reader/SHP2_base_model/convert.py
@@ -0,0 +1,21 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+from SHP2_base_model import attributegen, rulegen
+
+'''
+with open("too_old_export.bngl", "w") as fd:
+ export_bng(fd, attributegen(), rulegen())
+'''
+
+#with open("old_export.bngl", "w") as fd:
+# convert2bng_moleculetypes(fd, rulegen() )
+# convert2bng_seed_species(fd, attributegen() )
+# convert2bng_reaction_rules(fd, rulegen() )
+
+with open("new_export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rulegen(1000, 10, 500, 1, 1, 1, 1, 0.1, 1, 10, 1, 1000, 100, 1000, 1000, 100, 100, 100, 1000, 100, 100, 1000, 0.025, 0.05))
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/blbr/blbr.py b/python/samples/reaction_reader/blbr/blbr.py
new file mode 100644
index 0000000..8e8208e
--- /dev/null
+++ b/python/samples/reaction_reader/blbr/blbr.py
@@ -0,0 +1,75 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ R(r1,r2,r=(r1,r2)) | R0
+ L(l1,l2,l=(l1,l2)) | L0
+
+ at reaction_rules
+def rulegen():
+ # Ligand addition
+ R(r) + L(_1,_2,l=[_1,_2]) == R(r^1).L(_1^1,_2,l=[_1,_2]) | (kp1, km1)
+ # R(r) + L(l1,l2) == R(r^1).L(l1^1,l2) | (kp1, km1)
+
+ # Chain elongation
+ R(r) + L(_1,_2^_,l=[_1,_2]) == R(r^1).L(_1^1,_2^_,l=[_1,_2]) | (kp2, km2)
+ # R(r) + L(l1,l2^_) == R(r^1).L(l1^1,l2^_) | (kp2, km2)
+
+ # Ring closure
+ R(r).L(l) == R(r^1).L(l^1) | (kp3, km3)
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ seeds, reactions = generate_reactions(
+ newseeds, rules, max_stoich={"R": 5, "L": 5})
+ for i, seed in enumerate(seeds):
+ print i, seed
+ # print ''
+ # for i, reaction in enumerate(reactions):
+ # print i, reaction
+
+# setOption("SpeciesLabel","HNauty")
+# begin model
+# begin parameters
+# kp1 1
+# km1 1
+# kp2 1
+# km2 1
+# kp3 1
+# km3 1
+# R0 3e5
+# L0 3e5
+# end parameters
+#
+# begin seed species
+# R(r,r) R0
+# L(l,l) L0
+# end seed species
+#
+# begin reaction rules
+# # Ligand addition
+# R(r) + L(l,l) <-> R(r!1).L(l!1,l) kp1,km1
+#
+# # Chain elongation
+# R(r) + L(l,l!+) <-> R(r!1).L(l!1,l!+) kp2,km2
+#
+# # Ring closure
+# R(r).L(l) <-> R(r!1).L(l!1) kp3,km3
+# end reaction rules
+# end model
+#
+# ## actions ##
+# generate_network({overwrite=>1,max_stoich=>{R=>5,L=>5}})
diff --git a/python/samples/reaction_reader/catalysis/catalysis.py b/python/samples/reaction_reader/catalysis/catalysis.py
new file mode 100644
index 0000000..c87644f
--- /dev/null
+++ b/python/samples/reaction_reader/catalysis/catalysis.py
@@ -0,0 +1,123 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+k1 = 0.1
+k2 = 0.2
+k3 = 0.3
+k4 = 0.4
+
+ at species_attributes
+def attributegen():
+ S(e,y=zero) | 1
+ kinase(s) | 2
+ pptase(s) | 3
+ ATP() | 4
+ ADP() | 5
+
+ at reaction_rules
+def rulegen():
+ # binding rules
+ S(e) + kinase(s) == S(e^1).kinase(s^1) | (1,2)
+ S(e) + pptase(s) == S(e^1).pptase(s^1) | (3,4)
+ # catalysis
+ S(e^1,y=zero).kinase(s^1) + ATP == S(e^1,y=P).kinase(s^1) + ADP | (5,6)
+ S(e^1,y=P).pptase(s^1) == S(e^1,y=zero).pptase(s^1) | (7,8)
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+
+## Catalysis in energy BNG
+## justin.s.hogg at gmail.com, 9 Apr 2013
+#
+## requires BioNetGen version >= 2.2.4
+#version("2.2.4")
+## Quantities have units in moles, so set this to Avogadro's Number
+#setOption("NumberPerQuantityUnit",6.0221e23)
+#
+#begin model
+#begin parameters
+# # fundamental constants
+# RT 2.577 # kJ/mol
+# NA 6.022e23 # /mol
+# # simulation volume, L
+# volC 1e-12
+# # initial concentrations, mol/L
+# conc_S_0 1e-6
+# conc_kinase_0 10e-9
+# conc_pptase_0 10e-9
+# conc_ATP_0 1.0e-3
+# conc_ADP_0 0.1e-3
+# # standard free energy of formation, kJ/mol
+# Gf_Sp 51.1
+# Gf_S_kinase -41.5
+# Gf_S_pptase -41.5
+# Gf_ATP 51.1
+# # baseline activation energy, kJ/mol
+# Ea0_S_kinase -7.7
+# Ea0_S_pptase -7.7
+# Ea0_cat_kinase -11.9
+# Ea0_cat_pptase 11.9
+# # rate distribution parameter, no units
+# phi 0.5
+#end parameters
+#begin compartments
+# # generic compartment
+# C 3 volC
+#end compartments
+#begin molecule types
+# S(e,y~0~P) # substrate with enzyme binding domain and site of phosphorylation
+# kinase(s) # kinase enzyme
+# pptase(s) # phosphotase enzyme
+# ATP()
+# ADP()
+#end molecule types
+#begin species
+# S(e,y~0)@C conc_S_0*NA*volC
+# kinase(s)@C conc_kinase_0*NA*volC
+# pptase(s)@C conc_pptase_0*NA*volC
+# $ATP()@C conc_ATP_0*NA*volC # ATP concentration held constant
+# $ADP()@C conc_ADP_0*NA*volC # ADP concentration held constant
+#end species
+#begin reaction rules
+# # binding rules
+# S(e) + kinase(s) <-> S(e!1).kinase(s!1) Arrhenius(phi,Ea0_S_kinase)
+# S(e) + pptase(s) <-> S(e!1).pptase(s!1) Arrhenius(phi,Ea0_S_pptase)
+# # catalysis
+# S(e!1,y~0).kinase(s!1) + ATP <-> S(e!1,y~P).kinase(s!1) + ADP Arrhenius(phi,Ea0_cat_kinase)
+# S(e!1,y~P).pptase(s!1) <-> S(e!1,y~0).pptase(s!1) Arrhenius(phi,Ea0_cat_pptase)
+#end reaction rules
+#begin energy patterns
+# S(y~P) Gf_Sp/RT # phosphorylated subtrate
+# S(e!0).kinase(s!0) Gf_S_kinase/RT # substrate-kinase binding
+# S(e!0).pptase(s!0) Gf_S_pptase/RT # substrate-pptase binding
+# ATP() Gf_ATP/RT # ATP energy (relative to ADP)
+#end energy patterns
+#begin observables
+# Molecules Sp S(y~P)
+# Molecules S_kinase S(e!1).kinase(s!1)
+# Molecules S_pptase S(e!1).pptase(s!1)
+# Molecules Stot S()
+# Molecules kinaseTot kinase()
+# Molecules pptaseTot pptase()
+#end observables
+#end model
+#
+## generate reaction network..
+#generate_network({overwrite=>1})
+#
+## simulate ODE system to steady state..
+#simulate({method=>"ode",t_start=>0,t_end=>3600,n_steps=>120,atol=>1e-3,rtol=>1e-7})
+#
diff --git a/python/samples/reaction_reader/catalysis/convert.py b/python/samples/reaction_reader/catalysis/convert.py
new file mode 100644
index 0000000..2b698f5
--- /dev/null
+++ b/python/samples/reaction_reader/catalysis/convert.py
@@ -0,0 +1,21 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+from catalysis import attributegen, rulegen
+
+'''
+with open("too_old_export.bngl", "w") as fd:
+ export_bng(fd, attributegen(), rulegen())
+'''
+
+#with open("old_export.bngl", "w") as fd:
+# convert2bng_moleculetypes(fd, rulegen() )
+# convert2bng_seed_species(fd, attributegen() )
+# convert2bng_reaction_rules(fd, rulegen() )
+
+with open("new_export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rulegen())
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/egfr/egfr.py b/python/samples/reaction_reader/egfr/egfr.py
new file mode 100644
index 0000000..2014814
--- /dev/null
+++ b/python/samples/reaction_reader/egfr/egfr.py
@@ -0,0 +1,82 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ egf_tot = 0.0
+ Grb2_tot= 0.0
+ Shc_tot = 0.0
+ Sos_tot = 0.0
+ egfr_tot= 0.0
+ Grb2_Sos_tot = 0.0
+
+ egf(r) | egf_tot
+ Grb2(SH2, SH3) | Grb2_tot
+ Shc(PTB, Y317=Y) | Shc_tot
+ Sos(dom) | Sos_tot
+ egfr(l, r, Y1068=Y, Y1148=Y) | egfr_tot
+ Grb2(SH2, SH3^1).Sos(dom^1) | Grb2_Sos_tot
+
+ at reaction_rules
+def rulegen():
+ (kp1, km1, kp2, km2, kp3, km3, kp14, km14, kp9, km9, kp11, km11, kp10, km10, kp13, km13, kp15, km15,
+ kp18, km18, kp20, km20, kp17, km17, kp24, km24, kp19, km19, kp21, km21, kp23, km23, km16, kp12, km12, kp22, km22) = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0)
+ # Ligand-receptor binding (ligand-monomer)
+ egfr(l, r) + egf(r) == egfr(l^1, r).egf(r^1) | (kp1, km1)
+
+ # Note changed multiplicity
+ # Receptor-aggregation
+ egfr(l^_, r) + egfr(l^_, r) == egfr(l^_,r^3).egfr(l^_,r^3) | (kp2, km2)
+ # egfr(l^_1, r) + egfr(l^_2, r) == egfr(l^_1,r^3).egfr(l^_2,r^3) | (kp2, km2) #XXX: this should work, but not now
+
+ # Transphosphorylation of egfr by RTK
+ egfr(r^_, Y1068=Y) > egfr(r^_, Y1068=pY) | kp3
+ egfr(r^_, Y1148=Y) > egfr(r^_, Y1148=pY) | kp3
+
+ # Dephosphorylation
+ egfr(Y1068=pY) > egfr(Y1068=Y) | km3
+ egfr(Y1148=pY) > egfr(Y1148=Y) | km3
+
+ # Shc transphosphorylation
+ egfr(r^_, Y1148=pY^1).Shc(PTB^1,Y317=Y) > egfr(r^_,Y1148=pY^1).Shc(PTB^1,Y317=pY) | kp14
+ Shc(PTB^_,Y317=pY) > Shc(PTB^_,Y317=Y) | km14
+
+ # Y1068 activity
+ egfr(Y1068=pY) + Grb2(SH2,SH3) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3) | (kp9, km9)
+ egfr(Y1068=pY) + Grb2(SH2,SH3^_) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3^_) | (kp11, km11)
+ egfr(Y1068=pY^1).Grb2(SH2^1,SH3) + Sos(dom) == egfr(Y1068=pY^1).Grb2(SH2^1,SH3^2).Sos(dom^2) | (kp10, km10)
+
+ # Y1148 activity
+ egfr(Y1148=pY) + Shc(PTB,Y317=Y) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=Y) | (kp13, km13)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) | (kp15, km15)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3) == egfr(Y1148=pY^2).Shc(PTB^2,Y317=pY^1).Grb2(SH2^1,SH3) | (kp18, km18)
+ egfr(Y1148=pY) + Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3^3).Sos(dom^3) == egfr(Y1148=pY^2).Shc(PTB^2,Y317=pY^1).Grb2(SH2^1,SH3^3).Sos(dom^3) | (kp20, km20)
+
+ egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) + Grb2(SH2,SH3) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY^2).Grb2(SH2^2,SH3) | (kp17, km17)
+
+ egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY) + Grb2(SH2,SH3^3).Sos(dom^3) == egfr(Y1148=pY^1).Shc(PTB^1,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (kp24, km24)
+
+ Shc(PTB^_,Y317=pY^2).Grb2(SH2^2,SH3) + Sos(dom) == Shc(PTB^_,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (kp19, km19)
+
+ # Cytosolic
+ Shc(PTB,Y317=pY) + Grb2(SH2,SH3) == Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3) | (kp21, km21)
+ Shc(PTB,Y317=pY) + Grb2(SH2,SH3^_) == Shc(PTB,Y317=pY^1).Grb2(SH2^1,SH3^_) | (kp23, km23)
+ Shc(PTB,Y317=pY) > Shc(PTB,Y317=Y) | km16
+ Grb2(SH2,SH3) + Sos(dom) == Grb2(SH2,SH3^1).Sos(dom^1) | (kp12, km12)
+ Shc(PTB,Y317=pY^2).Grb2(SH2^2,SH3) + Sos(dom) == Shc(PTB,Y317=pY^2).Grb2(SH2^2,SH3^3).Sos(dom^3) | (kp22, km22)
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
diff --git a/python/samples/reaction_reader/egfr/gen_nw.py b/python/samples/reaction_reader/egfr/gen_nw.py
new file mode 100644
index 0000000..9875236
--- /dev/null
+++ b/python/samples/reaction_reader/egfr/gen_nw.py
@@ -0,0 +1,31 @@
+import ecell4.core as core
+import ecell4.ode as ode
+
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions, generate_NetworkModel
+
+from egfr import attributegen, rulegen
+
+
+newseeds = []
+attrs = attributegen()
+for i, (sp, attr) in enumerate(attrs):
+ #print i, sp, attr
+ newseeds.append(sp)
+ #print ''
+reaction_rules = rulegen()
+
+seeds, rules = generate_reactions(newseeds, reaction_rules, max_iter=3)
+m = generate_NetworkModel(seeds, rules)
+w = ode.ODEWorld(1.0)
+for (sp, attr) in attrs:
+ w.add_molecules(core.Species(str(sp)), attr)
+
+target = ode.ODESimulator(m, w)
+next_time = 0.0
+dt = 0.01
+
+for i in range(100):
+ next_time += dt
+ print "{}\t{} = {}".format(target.t(), str(seeds[0]), w.num_molecules(core.Species(str(seeds[0]))))
+ target.step(next_time)
diff --git a/python/samples/reaction_reader/gene_expr_func/gene_expr_func.py b/python/samples/reaction_reader/gene_expr_func/gene_expr_func.py
new file mode 100644
index 0000000..a6654f1
--- /dev/null
+++ b/python/samples/reaction_reader/gene_expr_func/gene_expr_func.py
@@ -0,0 +1,141 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ DNA(promoter=s0) | 1
+ # mRNA | 0
+ # Protein | 0
+
+ at reaction_rules
+def rulegen(k0, k1, v0, v1, d0, d1):
+ # promoter activation
+ DNA(promoter=s0) == DNA(promoter=s1) | (k0, k1)
+
+ # mRNA synthesis
+ # Src > Src + mRNA | v0 * DNA(promoter=s1)
+ ~DNA(promoter=s1) > ~DNA(promoter=s1) + mRNA | v0
+
+ # Protein synthesis
+ # Src > Src + Protein | v1 * mRNA
+ ~mRNA > ~mRNA + Protein | v1
+
+ # degradation
+ mRNA > ~mRNA | d0
+ Protein > ~Protein | d1
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen(
+ 0.6 * 0.0005, 0.2 * 0.0005, 4 * 0.0005,
+ 10 * 10 * 0.0005, 10 * 0.0005, 0.0005)
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+## Three-stage Model of Gene Expression
+## from: V Shahrezaei and PS Swain (2008) PNAS
+## doi: 10.1073/pnas.0803850105
+##
+## Let n be the number of proteins in the system at equilibrium.
+## In the limit that gam -> infinity, we have:
+## P(n) = G(alpha+n)*G(beta+n)*G(kap0+kap1)/G(n+1)/G(alpha)/G(beta)/G(kap1+kap2+n)
+## * (b/(1+b))^n * (1 - b/(1+b))^alpha * 2F1(alpha+n, kap0+kap1-beta; kap0+kap1+n; b/(1+b))
+## where alpha = 0.5*(a+kap0+kap1+phi),
+## beta = 0.5*(a+kap0+kap1-phi),
+## phi^2 = (a+kap0+kap1)^2-4*a*kap0,
+## G is the Gamma function, and
+## 2F1 is the Gauss hypergeometric function.
+##
+## We can validate the equilibrium distribution of our simulator by collecting N=10,000 samples,
+## placing those samples into B=20 bins, and comparing the expected and observed frequencies
+## using the Pearson's chi-square test with D=19 degrees of freedom.
+##
+## Bins: n = 0, 1-2, 3-6, 7-9, 10-12, 13-15, 16-17, 18-20, 21-23, 24-26, 27-28, 29-31,
+## 32-35, 36-38, 39-42, 43-46, 47-52, 53-59, 60-71, 72-infinity
+##
+## p(Bins): 0.0407, 0.0435, 0.0655, 0.0470, 0.0490, 0.0515, 0.0356, 0.0546, 0.0551, 0.0546,
+## 0.0355, 0.0514, 0.0640, 0.0439, 0.0527, 0.0459, 0.0566, 0.0494, 0.0530, 0.0503
+##
+## chi-square calculation: SUM_b=1..B[ (Observed(b) - N*pBin(b))^2 / (N*pBin(b)) ]
+##
+## p-values: 0.200 => 23.900
+## 0.100 => 27.204
+## 0.050 => 30.144
+## 0.020 => 33.687
+## 0.010 => 36.191
+## 0.005 => 38.582
+## 0.002 => 41.610
+## 0.001 => 43.820
+## (degrees of freedom = 19)
+#
+#begin model
+#begin parameters
+# # unitless parameters
+# a 4 # a = v0/d1
+# b 10 # b = v1/d0
+# gam 10 # gam = d0/d
+# kap0 0.6 # kap0 = k0/d1
+# kap1 0.2 # kap1 = k1/d1
+# # kinetic parameters
+# d1 0.0005 # /s
+# d0 gam*d1 # /s
+# k0 kap0*d1 # /s
+# k1 kap1*d1 # /s
+# v0 a*d1 # /s
+# v1 b*d0 # /s
+#end parameters
+#begin molecule types
+# DNA(promoter~0~1)
+# mRNA()
+# Protein()
+# Src()
+# Null()
+#end molecule types
+#begin seed species
+# DNA(promoter~0) 1
+# mRNA() 0
+# Protein() 0
+# Src() 1
+# $Null() 0
+#end seed species
+#begin observables
+# Molecules DNA_Active DNA(promoter~1)
+# Molecules DNA_Total DNA()
+# Molecules mRNA_Total mRNA()
+# Molecules Protein_Total Protein()
+#end observables
+#begin functions
+# fcn_mRNA() = v0*DNA_Active
+# fcn_Prot() = v1*mRNA_Total
+#end functions
+#begin reaction rules
+# # promoter activation
+# DNA(promoter~0) <-> DNA(promoter~1) k0,k1
+# # mRNA synthesis
+# Src() -> Src() + mRNA() fcn_mRNA()
+# # Protein synthesis
+# Src() -> Src() + Protein() fcn_Prot()
+# # degradation
+# mRNA() -> Null() d0
+# Protein() -> Null() d1
+#end reaction rules
+#end model
+#
+### actions ##
+#generate_network({overwrite=>1})
+#simulate_ssa({suffix=>"burnin",t_start=>0,t_end=>10000000,n_steps=>1})
+#saveConcentrations()
+#simulate_ssa({suffix=>"ssa_equil",t_start=>0,t_end=>200000000,n_steps=>10000})
+#resetConcentrations()
+#simulate_nf({suffix=>"nf_equil",t_start=>0,t_end=>200000000,n_steps=>10000,param=>"-gml 1000000"})
+#
diff --git a/python/samples/reaction_reader/label_test/label_test.py b/python/samples/reaction_reader/label_test/label_test.py
new file mode 100644
index 0000000..f3d2d7b
--- /dev/null
+++ b/python/samples/reaction_reader/label_test/label_test.py
@@ -0,0 +1,43 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+
+from ecell4.reaction_reader.bng_exporter import check_label_containing_reaction , Convert2BNGManager
+
+ at species_attributes
+def attributegen():
+ R0 = 14
+ L0 = 15
+ #A(r1,r2) | R0
+ #B(l1,l2) | L0
+ A(x=P, phos=YT^1).C(bs^1) | R0
+ B(y=S, phos=pT^1).D(bs^1) | L0
+
+
+Kp1 = 1.0
+Kp2 = 1.0
+
+ at reaction_rules
+def rulegen():
+ #A(x=_1) > B(y=_1) | Kp1
+ A(x=_1) + B(y=_1) > A(x=_1^1).B(y=_1^1) | Kp2
+ A(x=_1, phos=_2) + B(y=_2) > A(x=_1, phos=_2^1).B(y=_1^1) | Kp2
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+ s = Convert2BNGManager(attributegen(), rulegen() )
+
+ with open("expanded.bngl", "w") as fd:
+ s.write_section_molecule_types(fd)
+ s.write_section_seed_species(fd)
+ s.write_section_reaction_rules(fd)
+ #generate_reactions(newseeds, rules)
diff --git a/python/samples/reaction_reader/mapk/mapk.py b/python/samples/reaction_reader/mapk/mapk.py
new file mode 100644
index 0000000..c8f32ac
--- /dev/null
+++ b/python/samples/reaction_reader/mapk/mapk.py
@@ -0,0 +1,38 @@
+from ecell4.reaction_reader.decorator_base import just_parse
+from ecell4.reaction_reader.decorator import reaction_rules
+
+
+# @reaction_rules
+ at just_parse
+def reactions(kon, koff, kcat):
+ mapk(phos=YT) + kk(bs) > mapk(phos=YT^1).kk(bs^1) | kon
+ mapk(phos=YT^1).kk(bs^1) > mapk(phos=YT) + kk(bs) | koff
+ mapk(phos=YT^1).kk(bs^1) > mapk(phos=pYT) + kk(bs) | kcat
+
+ mapk(phos=pYT) + pp(bs) == mapk(phos=pYT^1).pp(bs^1) | (kon, koff)
+ mapk(phos=pYT^1).pp(bs^1) > mapk(phos=YT) + pp(bs) | kcat
+
+ mapk(phos=pYT) + kk(bs) <> mapk(phos=pYT^1).kk(bs^1) | (kon, koff)
+ mapk(phos=pYT^1).kk(bs^1) > mapk(phos=pYpT) + kk(bs) | kcat
+
+ (mapk(phos=pYpT) + pp(bs)
+ == mapk(phos=pYpT^1).pp(bs^1) | (kon, koff)
+ > mapk(phos=pYT) + pp(bs) | kcat)
+
+ # (mapk(phos=YT) + kk(bs)
+ # == mapk(phos=YT^1).kk(bs^1) | (kon, koff)
+ # > mapk(phos=pYT) + kk(bs) | kcat
+ # == mapk(phos=pYT^1).kk(bs^1) | (kon, koff)
+ # > mapk(phos=pYpT) + kk(bs) | kcat)
+
+ # (mapk(phos=pYpT) + pp(bs)
+ # == mapk(phos=pYpT^1).pp(bs^1) | (kon, koff)
+ # > mapk(phos=pYT) + pp(bs) | kcat
+ # == mapk(phos=pYT^1).pp(bs^1) | (kon, koff)
+ # > mapk(phos=YT) + pp(bs) | kcat)
+
+
+if __name__ == "__main__":
+ rules = reactions(1, 2, 3)
+ for i, rr in enumerate(rules):
+ print i + 1, rr
diff --git a/python/samples/reaction_reader/multi/multi.py b/python/samples/reaction_reader/multi/multi.py
new file mode 100644
index 0000000..8ec4528
--- /dev/null
+++ b/python/samples/reaction_reader/multi/multi.py
@@ -0,0 +1,68 @@
+from ecell4.reaction_reader.decorator2 import reaction_rules, create_species
+from ecell4.reaction_reader.network import generate_reactions
+
+
+def test1():
+ @reaction_rules
+ def rulegen():
+ _(ps=u) > _(ps=p)
+ _1(bs) + _1(bs) > _1(bs^1)._1(bs^1)
+ # (_(ps=u) + K(bs) == _(ps=u^1).K(bs^1) | ExcludeReactants(1, K)
+ # > _(ps=p) + K(bs))
+
+ rules = rulegen()
+ print generate_reactions(
+ [create_species("K(bs)"), create_species("A(ps=u)")], rules)[0]
+ print generate_reactions(
+ [create_species("K(bs)"), create_species("A(ps1=u,ps2=u)")], rules)[0]
+ print generate_reactions(
+ [create_species("K(bs)"),
+ create_species("A(ps1=u,ps2=u,ps=(ps1,ps2))")], rules)[0]
+ print generate_reactions(
+ [create_species("K(bs)"),
+ create_species("A(ps1=u,ps2=u,ps=(ps1,ps2),bs=(ps1,))")], rules)[0]
+
+def test2():
+ @reaction_rules
+ def rulegen():
+ (A(bs) + B(bs) > A(bs^1).B(bs^1)
+ | ExcludeReactants(1, B) | ExcludeReactants(2, A))
+
+ rules = rulegen()
+ print generate_reactions(
+ [create_species("A(bs1, bs2, bs=(bs1, bs2))"),
+ create_species("B(bs1, bs3, bs=(bs1, bs3))")], rules)[0]
+
+def test3():
+ @reaction_rules
+ def rulegen():
+ # _(ps=u) > _(ps=p)
+ # _(_1=u) > _(_1=p)
+ # A(ps1=u) > A(ps1=p)
+ # A(ps1=u,ps=(ps1,ps2)) > A(ps1=p,ps=(ps1,ps2))
+ # A(_1=u,ps=(_1,_)) > A(_1=p,ps=(_1,_))
+ A(_1=u,_2=u,ps=(_1,_2)) > A(_1=p,_2=u,ps=(_1,_2))
+
+ rules = rulegen()
+ print generate_reactions(
+ [create_species("A(ps1=u,ps=(ps1,))")], rules)[0]
+ print generate_reactions(
+ [create_species("A(ps1=u,ps2=u,ps=(ps1,ps2))")], rules)[0]
+ print generate_reactions(
+ [create_species("A(ps1=u,ps2=u,ps3=u,ps=(ps1,ps2,ps3))")], rules)[0]
+
+def test4():
+ @reaction_rules
+ def rulegen():
+ A(_1=u,ps=(_1,)) + A(_1=u,ps=(_1,)) > A(_1=u^1,ps=(_1,)).A(_1=u^1,ps=(_1,))
+
+ rules = rulegen()
+ print generate_reactions(
+ [create_species("A(ps1=u,ps2=u,ps3=u,ps=(ps1,ps2,ps3))")], rules, max_iter=1)[0]
+
+
+if __name__ == '__main__':
+ # test1()
+ # test2()
+ # test3()
+ test4()
diff --git a/python/samples/reaction_reader/simple/simple.py b/python/samples/reaction_reader/simple/simple.py
new file mode 100644
index 0000000..72be3af
--- /dev/null
+++ b/python/samples/reaction_reader/simple/simple.py
@@ -0,0 +1,66 @@
+from ecell4.reaction_reader.decorator import species_attributes, reaction_rules
+
+
+ at species_attributes
+def attributes():
+ K | {'N': '120'}
+ KK | {'N': '30'}
+ PP | {'N': '30'}
+
+ at reaction_rules
+def reactions(kon1, koff1, kcat1, kon2, koff2, kcat2):
+ (K + KK == K_KK | (kon1, koff1)
+ > Kp + KK | kcat1
+ == Kp_KK | (kon2, koff2)
+ > Kpp + KK | kcat2)
+
+ (Kpp + PP == Kpp_PP | (kon1, koff1)
+ > Kp + PP | kcat1
+ == Kp_PP | (kon2, koff2)
+ > K + PP | kcat2)
+
+
+if __name__ == "__main__":
+ import sys
+ import csv
+
+ import ecell4.core
+ import ecell4.gillespie
+
+
+ m = ecell4.core.NetworkModel()
+
+ for sp in attributes():
+ m.add_species_attribute(sp)
+
+ rules_list = reactions(
+ 4.483455086786913e-20, 1.35, 1.5,
+ 9.299017957780264e-20, 1.73, 15.0)
+ for rr in rules_list:
+ m.add_reaction_rule(rr)
+
+ species_list = m.list_species()
+
+ rng = ecell4.core.GSLRandomNumberGenerator()
+ rng.seed(0)
+
+ volume = 1e-18
+ w = ecell4.gillespie.GillespieWorld(volume, rng)
+ # for sp in attributes():
+ for sp in species_list:
+ sp = m.apply_species_attributes(sp)
+ if sp.has_attribute("N"):
+ w.add_molecules(sp, int(sp.get_attribute("N")))
+
+ sim = ecell4.gillespie.GillespieSimulator(m, w)
+
+ writer = csv.writer(sys.stdout, delimiter='\t')
+ writer.writerow(['#t'] + [sp.name() for sp in species_list])
+ writer.writerow(
+ ['%.6e' % sim.t()]
+ + ['%d' % w.num_molecules(sp) for sp in species_list])
+ for i in xrange(1000):
+ sim.step()
+ writer.writerow(
+ ['%.6e' % sim.t()]
+ + ['%d' % w.num_molecules(sp) for sp in species_list])
diff --git a/python/samples/reaction_reader/simple_system/convert.py b/python/samples/reaction_reader/simple_system/convert.py
new file mode 100644
index 0000000..4b67243
--- /dev/null
+++ b/python/samples/reaction_reader/simple_system/convert.py
@@ -0,0 +1,21 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+from simple_system import attributegen, rulegen
+
+'''
+with open("too_old_export.bngl", "w") as fd:
+ export_bng(fd, attributegen(), rulegen())
+'''
+
+#with open("old_export.bngl", "w") as fd:
+# convert2bng_moleculetypes(fd, rulegen() )
+# convert2bng_seed_species(fd, attributegen() )
+# convert2bng_reaction_rules(fd, rulegen() )
+
+with open("new_export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rulegen())
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/simple_system/simple_system.py b/python/samples/reaction_reader/simple_system/simple_system.py
new file mode 100644
index 0000000..1bc537d
--- /dev/null
+++ b/python/samples/reaction_reader/simple_system/simple_system.py
@@ -0,0 +1,166 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ X(y,p=s0) | 5000
+ X(y,p=s1) | 0
+ Y(x) | 500
+
+ at reaction_rules
+def rulegen():
+ X(y,p=s0) + Y(x) > X(y^1,p=s0).Y(x^1) | 1
+ X(y^1,p=s0).Y(x^1) > X(y,p=s0) + Y(x) | 2
+ X(y^1,p=s0).Y(x^1) > X(y,p=s1) + Y(x) | 3
+
+ X(p=s1) > X(p=s0) | 4
+
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+## simple_system.bngl
+##
+## An example model for running NFsim to get you started.
+##
+## Comments in BNGL are always preceded with a pound (#) character, so that any text that
+## follows a pound character is ignored. The model file below is commented to help you
+## understand the main parts of a BNGL file. Note that some commands at the end of the
+## model file that allow you to run the model with different simulators are commented out.
+## To use these other options, simply remove the pound character before the command.
+#
+#begin model
+#
+## The first part of a BNGL file is the parameters block, where you can define the rates
+## of equations or the starting numbers of any of the molecular species.
+#begin parameters
+# kon 10
+# koff 5
+# kcat 0.7
+# dephos 0.5
+#end parameters
+#
+#
+## Next, we define the set of molecule types in the system. This is a declaration only, so
+## we don't specify how many of each molecules there are, and we have to provide a list
+## of all possible state values for each component of each molecule with a tilda (~)
+## character.
+#begin molecule types
+# X(y,p~0~1)
+# Y(x)
+#end molecule types
+#
+#
+## Here is where we declare the starting molecules in our simulation. Each component
+## must be assigned a single state value, and we have to provide how many of each
+## molecule exists in the system. The number of starting molecules can also be
+## specified with one of the parameters defined earlier
+#begin species
+# X(y,p~0) 5000
+# X(y,p~1) 0
+# Y(x) 500
+#end species
+#
+#
+## Observables allow us to define simulation output. Here we have declared a number
+## of Molecules observables with the given name and pattern. If you look at the output
+## gdat files that are generated from simulations of this model, you will see that they
+## each have a count for every simulation time.
+#begin observables
+# Molecules X_free X(p~0,y)
+# Molecules X_p_total X(p~1)
+# Molecules Xp_free X(p~1,y)
+# Molecules XY X(y!1).Y(x!1)
+# Molecules Ytotal Y()
+# Molecules Xtotal X()
+#end observables
+#
+#
+## This model does not require any user-defined functions, but you would
+## declare them here if you needed to. See the user manual for help with
+## declaring your own functions.
+#begin functions
+#
+#end functions
+#
+#
+## This is a very simple system indeed. The only rules that are defined
+## tell us that X can bind Y if X is dephosphorylated. Then the XY complex
+## can either disassociate, or a phosphorylation reaction can occur. Finally, X
+## will dephosphorylate regardless of whether or not it is bound to Y, although
+## for these rules, it will always be unbound to Y if it is phosphorylated.
+## Here are the rule definitions:
+#begin reaction rules
+# X(y,p~0) + Y(x) -> X(y!1,p~0).Y(x!1) kon
+# X(y!1,p~0).Y(x!1) -> X(y,p~0) + Y(x) koff
+# X(y!1,p~0).Y(x!1) -> X(y,p~1) + Y(x) kcat
+#
+# X(p~1) -> X(p~0) dephos
+#end reaction rules
+#
+#end model
+#
+## COMMAND FOR RUNNING OR PROCESSING THIS BNGL FILE
+#
+## Now we can run NFsim directly from BioNetGen using the simulate_nf command, where
+## "t_end" is the simulation time, "n_steps" is the number of steps, and "suffix" is
+## the filename ending of this run. The suffix allows us to run the same model
+## multiple times here, and distinguish between all the runs with different "suffix"s.
+## Note that this step will also automatically create an NFsim readable XML model
+## specification file.
+#
+## simulate_nf({t_end=>100,n_steps=>50});
+#
+## We can also use the keyword "param" to pass any command line arguments to NFsim
+## that we want. As an example, we can rerun the model with the verbose (-v) option
+## and the universal traversal limit (-utl) option. See the manual for a description
+## of Universal Traversal Limits, and other command line arguments.
+#
+## simulate_nf({suffix=>nfVerbose,t_end=>100,n_steps=>50,param=>"-v -utl 3"});
+#
+## If we want to run NFsim directly from the console, and ignore BioNetGen altogether
+## after the BNGL file has been processed, we need to include the "writeXML" command.
+## This will write out your model to "simple_system.xml". In general, the XML file
+## name will match the BNGL file name, with an XML extension instead of .bngl.
+#
+#writeXML()
+#
+## If you uncomment and use this command here, then you can run NFsim directly by
+## calling the NFsim_[version] executable from the command-line, where [version] is
+## the NFsim version that matches your operating system. See the user manual for more
+## help.
+#
+## Finally, if we want to simulate this model with ordinary differential equations (ODEs)
+## of with Gillespie's stochastic simulation algorithm (SSA) in BioNetGen, we have
+## to first generate the reaction network with the following command. The overwrite
+## option (which you can remove) is set to 1 here so that every time this is run, the
+## reaction network output file will be regenerated.
+#
+#generate_network({overwrite=>1})
+#
+## Then we can call the simulate_ode or simulate_ssa methods to run the model file. Again,
+## the suffix parameter is used to name the output of the simulations. Note also that
+## between BioNetGen ODE and SSA simulation commands, we have to reset the molecule concentrations.
+## this is needed because BioNetGen allows you to restart a simulation from the end of
+## a previous simulation. While this does not apply to NFsim, you can still change parameters
+## mid-simulation by using an RNF script (see example.rnf file in the same directory as this
+## model).
+#
+#simulate({method=>"ode",t_end=>100,n_steps=>50})
+#
+## resetConcentrations()
+## simulate({method=>"ssa",suffix=>ssa,t_end=>100,n_steps=>50})
+#
+
diff --git a/python/samples/reaction_reader/tag/tag.py b/python/samples/reaction_reader/tag/tag.py
new file mode 100644
index 0000000..dde904e
--- /dev/null
+++ b/python/samples/reaction_reader/tag/tag.py
@@ -0,0 +1,63 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+
+ at species_attributes
+def attributegen():
+ A(f=off) | 1
+ B() | 2
+ C(f=off) | 0
+ D() | 3
+ E(f=off) | 0
+ I() | 0
+
+ at reaction_rules
+def rulegen():
+ A(f=_1) + B() == C(f=_1) | (1,2)
+ C(f=_1) + D() == E(f=_1) | (3,4)
+ A(f=off) + I == A(f=on) | (5,6)
+
+#begin parameters
+#NA 6.02e23 # Acogadro's number( molecules/mol)
+#f 0.1 # Fraction of the cell to simulate
+#Vo f*1.0e-10 # Extracellular volume=1/cell_density (L)
+#V f*3.0e-12 # Cytoplasmic volume (L)
+## Initial concentrations (copies per cell)
+#A_tot 10000
+#B_tot 8000
+#D_tot 50000
+## Rate constants
+## Divide by NA*V to convert bimolecular rate constants
+## from /M/sec to /(molecule/cell)/sec
+#kpAB 3.0e6/(NA*V)
+#kmAB 0.06
+#kpCD 1.0e6/(NA*V)
+#kmCD 0.06
+#kpI 1.0e7/(NA*V)
+#kmI 0.1
+#end parameters
+#
+#begin molecule types
+#A(f~off~on)
+#B()
+#C(f~off~on)
+#D()
+#E(f~off~on)
+#I()
+#end molecule types
+#
+#begin seed species
+#A(f~off) A_tot
+#B() B_tot
+#C(f~off) 0
+#D() D_tot
+#E(f~off) 0
+#I() 0
+#end seed species
+#
+#begin reaction rules
+#A(f%1) + B() <-> C(f%1) kpAB, kmAB
+#C(f%1) + D() <-> E(f%1) kpCD, kmCD
+#A(f~off) + I <-> A(f~on) kpI, kmI
+#end reaction rules
+#
+#generate_network({overwrite=>1});
diff --git a/python/samples/reaction_reader/tag_extend/tag_extend.py b/python/samples/reaction_reader/tag_extend/tag_extend.py
new file mode 100644
index 0000000..e511cf2
--- /dev/null
+++ b/python/samples/reaction_reader/tag_extend/tag_extend.py
@@ -0,0 +1,26 @@
+
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+import sys
+
+ at species_attributes
+def attributegen():
+ X(b=off) | 3
+ Y(a=pY) | 4
+
+ at reaction_rules
+def rulegen():
+ X(a^_,b=off) > X(a^_,b=on) | 1 # X(a!+,b~off)
+ #X(a^_1) + ...
+ X(a=_1,b=_2) > Y(a=_1) + Z(b=_2) | 2# X(a%1,b%2)
+ Y(a=_1) + Z(b=_1) > X(a=_1,b=_1) | 3
+ _1(b=off) > _1(b=on) | 4
+ _1(a) + _2(a) > _1(a^1)._2(a^1) | 5
+ _1(a) + _1(a) > _1(a^1)._1(a^1) | 6
+ #_1(a=_2) + ...
+
+bng_mng = Convert2BNGManager(attributegen(), rulegen() )
+bng_mng.write_section_molecule_types(sys.stdout)
+bng_mng.write_section_seed_species(sys.stdout)
+bng_mng.write_section_reaction_rules(sys.stdout)
diff --git a/python/samples/reaction_reader/test_fixed/test_fixed.py b/python/samples/reaction_reader/test_fixed/test_fixed.py
new file mode 100644
index 0000000..ebbc90f
--- /dev/null
+++ b/python/samples/reaction_reader/test_fixed/test_fixed.py
@@ -0,0 +1,52 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ A(a) | 1
+ B(b) | 1
+
+ at reaction_rules
+def rulegen():
+ A(a) + B(b) > A(a^1).B(b^1) | kp1
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+
+#begin model
+#begin parameters
+# kp1 1
+# km1 100
+#end parameters
+#
+#begin molecule types
+# A(a)
+# B(b)
+#end molecule types
+#
+#begin seed species
+# $A(a) 1
+# B(b) 1
+#end seed species
+#
+#begin reaction rules
+# A(a) + B(b) -> A(a!1).B(b!1) kp1
+#end reaction rules
+#end model
+#
+### actions ##
+#generate_network({overwrite=>1})
+#simulate({method=>"ode",t_end=>10,n_steps=>20})
diff --git a/python/samples/reaction_reader/tlbr/convert.py b/python/samples/reaction_reader/tlbr/convert.py
new file mode 100644
index 0000000..38afc42
--- /dev/null
+++ b/python/samples/reaction_reader/tlbr/convert.py
@@ -0,0 +1,24 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+
+from tlbr import attributegen, rulegen
+
+
+
+'''
+with open("too_old_export.bngl", "w") as fd:
+ export_bng(fd, attributegen(), rulegen())
+'''
+
+#with open("old_export.bngl", "w") as fd:
+# convert2bng_moleculetypes(fd, rulegen() )
+# convert2bng_seed_species(fd, attributegen() )
+# convert2bng_reaction_rules(fd, rulegen() )
+
+with open("new_export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rulegen())
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/tlbr/tlbr.py b/python/samples/reaction_reader/tlbr/tlbr.py
new file mode 100644
index 0000000..65406ef
--- /dev/null
+++ b/python/samples/reaction_reader/tlbr/tlbr.py
@@ -0,0 +1,86 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ R(l1,l2, l=(l1,l2)) | Rec_tot
+ #R(l) | Rec_tot
+ L(r1,r2,r3, r=(r1,r2,r3)) | Lig_tot
+
+ at reaction_rules
+def rulegen():
+ R(l) + L(_1, _2, _3, r=[_1,_2,_3]) == R(l^1).L(_1^1, _2, _3, r=[_1,_2,_3]) | (kp1, koff)
+ R(l) + L(_1, _2, _3^_, r=[_1,_2,_3]) == R(l^1).L(_1^1, _2, _3^_, r=[_1,_2,_3]) | (kp2, koff)
+ R(l) + L(_1, _2^_, _3^_, r=[_1,_2,_3]) == R(l^1).L(_1^1, _2^_, _3^_, r=[_1,_2,_3]) | (kp2, koff)
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ seeds, reactions = generate_reactions(
+ newseeds, rules, max_stoich={"R": 5, "L": 2 })
+ for i, seed in enumerate(seeds):
+ print i, seed
+
+
+# generate_reactions(newseeds, rules)
+
+
+## Trivalent-ligand, Bivalen-receptor model
+## (requires NFsim installation!)
+##
+## References:
+## 1) B Goldstein, AS Perelson. "Equilibrium theory for the clustering
+## of bivalent cell surface receptors by trivalent ligands".
+## Biophysical Journal. 1985, vol45, p1109-1123.
+## 2) MW Sneddon, JR Faeder, T Emonet. "Efficient modeling, simulation and
+## course-graining of biological complexity with NFsim".
+## Nature methods. 2011, vol8, p177-183.
+#begin model
+#begin parameters
+# ## Sol-gel Phase
+# Lig_tot 4200
+# Rec_tot 300
+# cTot 0.84
+# beta 50
+# koff 0.01
+#
+# kp1 (cTot*koff)/(3.0*Lig_tot) #FREE BINDING RATE
+# kp2 (beta*koff)/Rec_tot #CROSSLINKING RATE
+#end parameters
+#begin molecule types
+# R(l,l)
+# L(r,r,r)
+#end molecule types
+#begin seed species
+# R(l,l) Rec_tot
+# L(r,r,r) Lig_tot
+#end seed species
+#begin observables
+# Species Clusters R(l!0).L(r!0,r!1).R(l!1) # Any species with crosslinked receptors
+# Molecules LRmotif L(r!0).R(l!0)
+# Molecules Lfreesite L(r)
+# Molecules Rfreesite R(l)
+# Species Lmonomer L(r,r,r)
+# Species Rmonomer R(l,l)
+# Molecules Ltot L()
+# Molecules Rtot R()
+#end observables
+#begin reaction rules
+# R(l) + L(r,r,r) <-> R(l!1).L(r!1,r,r) kp1, koff
+# R(l) + L(r,r,r!+) <-> R(l!1).L(r!1,r,r!+) kp2, koff
+# R(l) + L(r,r!+,r!+) <-> R(l!1).L(r!1,r!+,r!+) kp2, koff
+#end reaction rules
+#end model
+#
+### actions ##
+#simulate_nf({t_start=>0,t_end=>200,n_steps=>200,complex=>1})
diff --git a/python/samples/reaction_reader/toy-jim/convert.py b/python/samples/reaction_reader/toy-jim/convert.py
new file mode 100644
index 0000000..3fbcf29
--- /dev/null
+++ b/python/samples/reaction_reader/toy-jim/convert.py
@@ -0,0 +1,21 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.species import generate_reactions
+from ecell4.reaction_reader.bng_exporter import Convert2BNGManager
+
+from toyjim import attributegen, rulegen
+
+'''
+with open("too_old_export.bngl", "w") as fd:
+ export_bng(fd, attributegen(), rulegen())
+'''
+
+#with open("old_export.bngl", "w") as fd:
+# convert2bng_moleculetypes(fd, rulegen() )
+# convert2bng_seed_species(fd, attributegen() )
+# convert2bng_reaction_rules(fd, rulegen() )
+
+with open("new_export.bngl", "w") as f:
+ bng_mng = Convert2BNGManager(attributegen(), rulegen())
+ bng_mng.write_section_molecule_types(f)
+ bng_mng.write_section_seed_species(f)
+ bng_mng.write_section_reaction_rules(f)
diff --git a/python/samples/reaction_reader/toy-jim/toyjim.py b/python/samples/reaction_reader/toy-jim/toyjim.py
new file mode 100644
index 0000000..7306b9d
--- /dev/null
+++ b/python/samples/reaction_reader/toy-jim/toyjim.py
@@ -0,0 +1,194 @@
+from ecell4.reaction_reader.decorator2 import species_attributes, reaction_rules
+from ecell4.reaction_reader.network import generate_reactions
+
+
+ at species_attributes
+def attributegen():
+ # Set to zero for equilibration
+ L(r) | 0
+ # r binds to l of R
+
+ R(l,r,a) | 1
+ # l binds to r of L
+ # r binds to r of R
+
+ A(r,k) | 2
+ # r binds to a of R
+ # k binds to a of K
+
+ K(a,Y=U) | 3
+ # a binds to k of A
+ # Y is phosphorylation site that is either unphosphorylated (U) or
+ # phosphorylated (P)
+
+ Null() | 0
+
+ at reaction_rules
+def rulegen():
+ # Ligand binding (L+R)
+ # Note: specifying r in R here means that the r component must not
+ # be bound. This prevents dissociation of ligand from R
+ # when R is in a dimer.
+ L(r) + R(l,r) == L(r^1).R(l^1,r) | (1,2)
+
+ # Aggregation (R+R)
+ # Note: R must be bound to ligand to dimerize.
+ L(r^1).R(l^1,r) + L(r^1).R(l^1,r) == L(r^1).R(l^1,r^3).L(r^2).R(l^2,r^3) | (3,4)
+
+ # Receptor binding to adaptor (R+A)
+ # Note: A and R can bind independent of whether A is bound to K or
+ # whether R is in a dimer.
+ A(r) + R(a) == A(r^1).R(a^1) | (5,6)
+
+ # Adaptor binding kinase
+ # Note: Doesn't depend on phosphorylation state of K or whether A is bound to
+ # receptor, i.e. binding rate is same whether A is on membrane (bound to
+ # R) or in cytosol.
+ A(k) + K(a) == A(k^1).K(a^1) | (7,8)
+
+ # Kinase transphosphorylation by inactive kinase
+ # Note: Rule doesn't specify how two K's are associated
+ K(Y=U).K(Y=U) > K(Y=U).K(Y=P) | 9
+
+ # Kinase transphosphorylation by active kinase
+ # Note: Rule doesn't specify how two K's are associated
+ K(Y=P).K(Y=U) > K(Y=P).K(Y=P) | 10
+
+ # Dephosphorylation of kinase in membrane complex
+ R(a^1).A(r^1,k^2).K(a^2,Y=P) > R(a^1).A(r^1,k^2).K(a^2,Y=U) | 11
+
+ # Dephosphorylation of kinase in cytosol
+ K(a,Y=P) > K(a,Y=U) | 12
+
+if __name__ == "__main__":
+ newseeds = []
+ for i, (sp, attr) in enumerate(attributegen()):
+ print i, sp, attr
+ newseeds.append(sp)
+ print ''
+
+ rules = rulegen()
+ for i, rr in enumerate(rules):
+ print i, rr
+ print ''
+
+ generate_reactions(newseeds, rules)
+
+
+## The model consists of a monovalent extracellular ligand,
+## a monovalent cell-surface receptor, a bivalent cytosolic adapter protein,
+## and a cytosolic kinase. The receptor dimerizes through a
+## receptor-receptor interaction that depends on ligand binding.
+## The adapter binds the receptor and the kinase.
+## When two kinases are juxtaposed through binding to
+## receptor-associated adapter proteins, one of the kinases can
+## transphosphorylate the second kinase.
+#
+#begin model
+#begin parameters
+# L_tot 1
+# R_tot 1
+# A_tot 1
+# K_tot 1
+#
+# kpL 0.1
+# kmL 0.1
+# # kpD and kmD were divided by two from their values in toy.in
+# # give the right symmetry factor.
+# kpD 1.0
+# kmD 0.1
+# kpA 0.1
+# kmA 0.1
+# kpK 0.1
+# kmK 0.1
+# pK 1
+# pKs 10
+# dM 1
+# dC 10
+#end parameters
+#
+#begin seed species
+# # Set to zero for equilibration
+# L(r) 0
+# # r binds to l of R
+#
+# R(l,r,a) R_tot
+# # l binds to r of L
+# # r binds to r of R
+#
+# A(r,k) A_tot
+# # r binds to a of R
+# # k binds to a of K
+#
+# K(a,Y~U) K_tot
+# # a binds to k of A
+# # Y is phosphorylation site that is either unphosphorylated (U) or
+# # phosphorylated (P)
+#
+# Null() 0
+#end seed species
+#
+#begin reaction rules
+# # Ligand binding (L+R)
+# # Note: specifying r in R here means that the r component must not
+# # be bound. This prevents dissociation of ligand from R
+# # when R is in a dimer.
+# L(r) + R(l,r) <-> L(r!1).R(l!1,r) kpL, kmL
+#
+# # Aggregation (R+R)
+# # Note: R must be bound to ligand to dimerize.
+# L(r!1).R(l!1,r) + L(r!1).R(l!1,r) <-> L(r!1).R(l!1,r!3).L(r!2).R(l!2,r!3) kpD,kmD
+#
+# # Receptor binding to adaptor (R+A)
+# # Note: A and R can bind independent of whether A is bound to K or
+# # whether R is in a dimer.
+# A(r) + R(a) <-> A(r!1).R(a!1) kpA,kmA
+#
+# # Adaptor binding kinase
+# # Note: Doesn't depend on phosphorylation state of K or whether A is bound to
+# # receptor, i.e. binding rate is same whether A is on membrane (bound to
+# # R) or in cytosol.
+# A(k) + K(a) <-> A(k!1).K(a!1) kpK,kmK
+#
+# # Kinase transphosphorylation by inactive kinase
+# # Note: Rule doesn't specify how two K's are associated
+# K(Y~U).K(Y~U) -> K(Y~U).K(Y~P) pK
+#
+# # Kinase transphosphorylation by active kinase
+# # Note: Rule doesn't specify how two K's are associated
+# K(Y~P).K(Y~U) -> K(Y~P).K(Y~P) pKs
+#
+# # Dephosphorylation of kinase in membrane complex
+# R(a!1).A(r!1,k!2).K(a!2,Y~P) -> R(a!1).A(r!1,k!2).K(a!2,Y~U) dM
+#
+# # Dephosphorylation of kinase in cytosol
+# K(a,Y~P) -> K(a,Y~U) dC
+#end reaction rules
+#
+#begin observables
+# Molecules RecDim R(r!+)
+# Molecules Rec_A R(a!1).A(r!1)
+# Molecules Rec_K R(a!1).A(r!1,k!2).K(a!2)
+# Molecules Rec_Kp R(a!1).A(r!1,k!2).K(a!2,Y~P)
+# Molecules RecDim_Kp R.R(a!1).A(r!1,k!2).K(a!2,Y~P)
+# Molecules L_total L
+# Molecules A_total A
+# Molecules K_total K
+# Molecules R_total R
+#end observables
+#end model
+#
+### actions ##
+#generate_network({overwrite=>1})
+#
+## Equilibration
+#simulate({method=>"ode",suffix=>"equil",t_end=>1000,n_steps=>10,atol=>1e-10,rtol=>1e-8,sparse=>1,steady_state=>1})
+#writeSBML()
+#
+## Kinetics
+#setConcentration("L(r)","L_tot")
+#simulate({method=>"ode",t_end=>120,n_steps=>120,atol=>1e-10,rtol=>1e-8})
+#
+## Modified Kinetics, starts from end point of previous simulate command
+##setParameter("pKs",0)
+##simulate({method=>"ode",suffix=>"kinetics2",t_end=>100,n_steps=>10,atol=>1e-10,rtol=>1e-8})
diff --git a/python/samples/sample.py b/python/samples/sample.py
new file mode 100644
index 0000000..2537b8d
--- /dev/null
+++ b/python/samples/sample.py
@@ -0,0 +1,85 @@
+import numpy
+import time
+from ecell4.core import *
+
+# from ecell4.spatiocyte import (
+# SpatiocyteWorld as world_type, SpatiocyteSimulator as simulator_type)
+from ecell4.gillespie import (
+ GillespieWorld as world_type, GillespieSimulator as simulator_type)
+# from ecell4.ode import (
+# ODEWorld as world_type, ODESimulator as simulator_type)
+
+
+def singlerun(seed):
+ L, voxel_radius = 1e-6, 2.5e-9
+
+ radius, D = "2.5e-9", "1e-12"
+ sp1 = Species("A", radius, D)
+ sp2 = Species("B", radius, D)
+ sp3 = Species("C", radius, D)
+
+ N, kd, U = 60, 0.5, 0.5
+ ka = kd * (L * L * L) * (1 - U) / (U * U * N)
+ kon, koff = ka, kd
+ # kD = 4 * numpy.pi * 4 * float(radius) * float(D)
+ # kon = kD * ka / (kD + ka)
+ # koff = kd * kon / ka
+ rr1 = create_unbinding_reaction_rule(sp1, sp2, sp3, koff)
+ rr2 = create_binding_reaction_rule(sp2, sp3, sp1, kon)
+
+ m = NetworkModel()
+ m.add_species_attribute(sp1)
+ m.add_species_attribute(sp2)
+ m.add_species_attribute(sp3)
+ m.add_reaction_rule(rr1)
+ m.add_reaction_rule(rr2)
+
+ rng = GSLRandomNumberGenerator()
+ rng.seed(seed)
+
+ # w = world_type(Real3(L, L, L), voxel_radius, rng) # spatiocyte
+ w = world_type(Real3(L, L, L), rng) # gillespie
+ # w = world_type(Real3(L, L, L)) # ode
+ w.add_molecules(sp1, N)
+ # w.save("test.h5")
+
+ sim = simulator_type(m, w)
+ sim.initialize()
+
+ data = []
+
+ def log(mode="a"):
+ t, N1, N2, N3 = (sim.t(),
+ w.num_molecules(sp1), w.num_molecules(sp2), w.num_molecules(sp3))
+ print "%e\t%g\t%g\t%g" % (t, N1, N2, N3)
+ data.append(numpy.array([t, N1, N2, N3]))
+
+ next_time, dt = 0.0, 0.05
+ log()
+ for i in range(100):
+ next_time += dt
+ while sim.step(next_time):
+ pass
+ log()
+
+ return numpy.asarray(data)
+
+def run(filename="test.dat", num_trials=10):
+ singlerun(0)
+
+ # data = singlerun(0)
+ # for i in range(1, num_trials):
+ # data += singlerun(i)
+ # numpy.savetxt(filename, data / num_trials)
+
+
+if __name__ == "__main__":
+ import sys
+
+
+ if len(sys.argv) > 2:
+ run(sys.argv[1], int(sys.argv[2]))
+ elif len(sys.argv) == 2:
+ run(sys.argv[1])
+ else:
+ run()
diff --git a/python/samples/simple.py b/python/samples/simple.py
new file mode 100644
index 0000000..e8271cd
--- /dev/null
+++ b/python/samples/simple.py
@@ -0,0 +1,68 @@
+import math
+from ecell4.core import *
+
+# from ecell4.spatiocyte import (
+# SpatiocyteWorld as world_type, SpatiocyteSimulator as simulator_type)
+from ecell4.gillespie import (
+ GillespieWorld as world_type, GillespieSimulator as simulator_type)
+# from ecell4.ode import (
+# ODEWorld as world_type, ODESimulator as simulator_type)
+
+
+def singlerun(seed):
+ L, voxel_radius = 1e-6, 2.5e-9
+
+ radius, D = "2.5e-9", "1e-12"
+ sp1 = Species("A", radius, D)
+ sp2 = Species("B", radius, D)
+ sp3 = Species("C", radius, D)
+
+ N, kd, U = 60, 0.5, 0.5
+ ka = kd * (L * L * L) * (1 - U) / (U * U * N)
+ kon, koff = ka, kd
+ # kD = 4 * math.pi * 4 * float(radius) * float(D)
+ # kon = kD * ka / (kD + ka)
+ # koff = kd * kon / ka
+ rr1 = create_unbinding_reaction_rule(sp1, sp2, sp3, koff)
+ rr2 = create_binding_reaction_rule(sp2, sp3, sp1, kon)
+
+ m = NetworkModel()
+ m.add_species_attribute(sp1)
+ m.add_species_attribute(sp2)
+ m.add_species_attribute(sp3)
+ m.add_reaction_rule(rr1)
+ m.add_reaction_rule(rr2)
+
+ rng = GSLRandomNumberGenerator()
+ rng.seed(seed)
+
+ # w = world_type(Real3(L, L, L), voxel_radius, rng) # spatiocyte
+ w = world_type(Real3(L, L, L), rng) # gillespie
+ # w = world_type(Real3(L, L, L)) # ode
+ w.add_molecules(sp1, N)
+ w.save("test.h5")
+
+ sim = simulator_type(m, w)
+ sim.initialize()
+
+ data = []
+
+ def log(mode="a"):
+ t, N1, N2, N3 = (sim.t(),
+ w.num_molecules(sp1), w.num_molecules(sp2), w.num_molecules(sp3))
+ print "%e\t%g\t%g\t%g" % (t, N1, N2, N3)
+ data.append((t, N1, N2, N3))
+
+ next_time, dt = 0.0, 0.05
+ log()
+ for i in xrange(100):
+ next_time += dt
+ while sim.step(next_time):
+ pass
+ log()
+
+ return data
+
+
+if __name__ == "__main__":
+ singlerun(0)
diff --git a/python/setup.py.in b/python/setup.py.in
new file mode 100644
index 0000000..db8bdb6
--- /dev/null
+++ b/python/setup.py.in
@@ -0,0 +1,210 @@
+import sys
+import os.path
+import glob
+import unittest
+
+from setuptools import setup
+from distutils.core import Command, Extension
+# from distutils.core import setup, Command, Extension
+
+from logging import getLogger, StreamHandler, Formatter, DEBUG
+logger = getLogger(__name__)
+handler = StreamHandler()
+formatter = Formatter('%(levelname)s:%(name)s:%(message)s')
+handler.setLevel(DEBUG)
+handler.setFormatter(formatter)
+logger.setLevel(DEBUG)
+logger.addHandler(handler)
+
+try:
+ from Cython.Build import cythonize
+ from Cython.Distutils import build_ext
+except ImportError:
+ logger.error("You don't seem to have Cython installed. Please get a")
+ logger.error("copy from www.cython.org and install it")
+ sys.exit(1)
+
+os.environ["CC"] = "${CMAKE_C_COMPILER}"
+os.environ["CXX"] = "${CMAKE_CXX_COMPILER}"
+source_dir = "${PROJECT_SOURCE_DIR}"
+python_dir = os.path.join("${CMAKE_CURRENT_SOURCE_DIR}", "lib")
+include_dirs = [source_dir] + "${INCLUDE_PATH}".split(";")
+
+logger.debug("CC={}".format(os.environ["CC"]))
+logger.debug("CXX={}".format(os.environ["CXX"]))
+logger.debug("source_dir={}".format(source_dir))
+logger.debug("python_dir={}".format(python_dir))
+logger.debug("include_dirs={}".format(include_dirs))
+
+sys.path.append(python_dir)
+
+class run_tests(Command):
+ user_options = []
+
+ def initialize_options(self):
+ pass
+
+ def finalize_options(self):
+ pass
+
+ def run(self):
+ top_level_dir=os.path.join("${CMAKE_CURRENT_SOURCE_DIR}", "tests")
+ test_loader = unittest.TestLoader()
+ def load_tests(module_name):
+ return test_loader.discover(
+ os.path.join(top_level_dir, module_name), top_level_dir=top_level_dir)
+
+ suite = unittest.TestSuite()
+ suite.addTest(load_tests("core"))
+ # suite.addTest(load_tests("gillespie"))
+ # suite.addTest(load_tests("bd"))
+ # suite.addTest(load_tests("ode"))
+ # suite.addTest(load_tests("spatiocyte"))
+ suite.addTest(load_tests("util"))
+ test_runner = unittest.TextTestRunner()
+ test_runner.run(suite)
+
+libraries = []
+library_dirs = []
+
+with_cpp_shared_libraries = False
+
+if "--prefer-shared" in sys.argv:
+ #XXX: This might be not a proper way to give a user defined parameter
+ with_cpp_shared_libraries = True
+ sys.argv.remove("--prefer-shared")
+
+with_hdf5 = (sys.platform in ("win32", "darwin") or not with_cpp_shared_libraries)
+
+if "--hdf5" in sys.argv:
+ #XXX: This might be not a proper way to give a user defined parameter
+ with_hdf5 = True
+ sys.argv.remove("--hdf5")
+
+if "--disable_hdf5" in sys.argv:
+ #XXX: This might be not a proper way to give a user defined parameter
+ with_hdf5 = False
+ sys.argv.remove("--disable-hdf5")
+
+if sys.platform == "win32" and sys.version_info.major == 2:
+ libraries.extend(['gsl', 'cblas'])
+ extra_compile_args = ["/EHsc", "-DWIN32_MSC", "-DHAVE_CONFIG_H", "-DHAVE_INLINE"]
+ # extra_compile_args.append('-DNO_BESSEL_TABLE')
+elif sys.platform == "win32" and sys.version_info.major == 3:
+ libraries.extend(['gsl', 'gslcblas'])
+ extra_compile_args = ["/EHsc", "/w", "-DWIN32_MSC", "-DHAVE_CONFIG_H"] # "-DHAVE_INLINE"
+ # extra_compile_args.append('-DNO_BESSEL_TABLE')
+elif sys.platform == "darwin":
+ libraries.extend(['gsl', 'gslcblas', 'm'])
+ extra_compile_args = ["-DNO_BESSEL_TABLE", "-DHAVE_CONFIG_H"]
+else: # for linux
+ libraries.extend(['gsl', 'gslcblas', 'm'])
+ extra_compile_args = ["-DNO_BESSEL_TABLE", "-DHAVE_CONFIG_H"]
+
+logger.debug("with_hdf5={}".format(with_hdf5))
+
+if with_hdf5:
+ libraries.extend(['hdf5_cpp', 'hdf5'])
+ library_dirs.extend("${HDF5_LIBRARY_DIRS}".split(";"))
+ extra_compile_args.append("-DWITH_HDF5")
+ if sys.platform == "win32":
+ extra_compile_args.extend(
+ ["-D_HDF5USEDLL_", "-DHDF5CPP_USEDLL", "-DH5_BUILT_AS_DYNAMIC_LIB"])
+
+if True: # with_vtk
+ libraries.extend("${VTK_LIBRARIES}".split(";"))
+ library_dirs.extend("${VTK_LIBRARY_DIRS}".split(";"))
+
+libraries = [name for name in libraries if name.strip() != ""]
+library_dirs = [path for path in library_dirs if path.strip() != ""]
+
+logger.debug("libraries={}".format(libraries))
+logger.debug("library_dirs={}".format(library_dirs))
+logger.debug("extra_compile_args={}".format(extra_compile_args))
+logger.debug("with_cpp_shared_libraries={}".format(with_cpp_shared_libraries))
+
+if with_cpp_shared_libraries:
+ ext_modules = [
+ Extension("ecell4.core", sources=[os.path.join(python_dir, "ecell4/core.pyx")],
+ include_dirs=include_dirs, libraries=["ecell4-core"], language="c++",
+ extra_compile_args=extra_compile_args),
+ Extension("ecell4.egfrd", sources=[os.path.join(python_dir, "ecell4/egfrd.pyx")],
+ include_dirs=include_dirs, libraries=["ecell4-core", "ecell4-egfrd"],
+ language="c++", extra_compile_args=extra_compile_args + ["-w"]),
+ Extension("ecell4.gillespie", sources=[os.path.join(python_dir, "ecell4/gillespie.pyx")],
+ include_dirs=include_dirs, libraries=["ecell4-core", "ecell4-gillespie"],
+ language="c++", extra_compile_args=extra_compile_args),
+ Extension("ecell4.bd", sources=[os.path.join(python_dir, "ecell4/bd.pyx")],
+ include_dirs=include_dirs, libraries=["ecell4-core", "ecell4-bd"],
+ language="c++", extra_compile_args=extra_compile_args),
+ Extension("ecell4.ode", sources=[os.path.join(python_dir, "ecell4/ode.pyx")],
+ include_dirs=include_dirs, libraries=["ecell4-core", "ecell4-ode"],
+ language="c++", extra_compile_args=extra_compile_args),
+ Extension("ecell4.spatiocyte", sources=[os.path.join(python_dir, "ecell4/spatiocyte.pyx")],
+ include_dirs=include_dirs, libraries=["ecell4-core", "ecell4-spatiocyte"],
+ language="c++", extra_compile_args=extra_compile_args),
+ Extension("ecell4.meso", sources=[os.path.join(python_dir, "ecell4/meso.pyx")],
+ include_dirs=include_dirs, libraries=["ecell4-core", "ecell4-meso"],
+ language="c++", extra_compile_args=extra_compile_args),
+ ]
+else:
+ core_src = glob.glob(os.path.join(source_dir, "ecell4/core/*.cpp"))
+ ext_modules = [
+ Extension("ecell4.core", sources=[os.path.join(python_dir, "ecell4/core.pyx")] + core_src,
+ extra_compile_args=extra_compile_args, library_dirs=library_dirs,
+ include_dirs=include_dirs, libraries=libraries, language="c++"),
+ Extension("ecell4.gillespie",
+ sources=[os.path.join(python_dir, "ecell4/gillespie.pyx")]
+ + glob.glob(os.path.join(source_dir, "ecell4/gillespie/*.cpp")) + core_src,
+ extra_compile_args=extra_compile_args, library_dirs=library_dirs,
+ libraries=libraries, include_dirs=include_dirs, language="c++"),
+ Extension("ecell4.bd",
+ sources=[os.path.join(python_dir, "ecell4/bd.pyx")]
+ + glob.glob(os.path.join(source_dir, "ecell4/bd/*.cpp")) + core_src,
+ extra_compile_args=extra_compile_args, library_dirs=library_dirs,
+ libraries=libraries, include_dirs=include_dirs, language="c++"),
+ Extension("ecell4.ode",
+ sources=[os.path.join(python_dir, "ecell4/ode.pyx")]
+ + glob.glob(os.path.join(source_dir, "ecell4/ode/*.cpp")) + core_src,
+ extra_compile_args=extra_compile_args, library_dirs=library_dirs,
+ libraries=libraries, include_dirs=include_dirs, language="c++"),
+ Extension("ecell4.spatiocyte",
+ sources=[os.path.join(python_dir, "ecell4/spatiocyte.pyx")]
+ + glob.glob(os.path.join(source_dir, "ecell4/spatiocyte/*.cpp")) + core_src,
+ extra_compile_args=extra_compile_args, library_dirs=library_dirs,
+ libraries=libraries, include_dirs=include_dirs, language="c++"),
+ Extension("ecell4.meso",
+ sources=[os.path.join(python_dir, "ecell4/meso.pyx")]
+ + glob.glob(os.path.join(source_dir, "ecell4/meso/*.cpp")) + core_src,
+ extra_compile_args=extra_compile_args, library_dirs=library_dirs,
+ libraries=libraries, include_dirs=include_dirs, language="c++"),
+ Extension("ecell4.egfrd",
+ sources=[os.path.join(python_dir, "ecell4/egfrd.pyx")]
+ + glob.glob(os.path.join(source_dir, "ecell4/egfrd/*.cpp")) + core_src,
+ extra_compile_args=extra_compile_args, library_dirs=library_dirs,
+ libraries=libraries, include_dirs=include_dirs, language="c++")
+ ]
+
+ext_modules = cythonize(ext_modules)
+
+def convert_path(pathname):
+ if os.sep == '/':
+ return pathname
+ return pathname.replace('/', os.sep) #XXX: This is a workaround for Windows
+
+setup(
+ name = "ecell",
+ version = "${PROJECT_VERSION}",
+ package_dir = {"": convert_path(python_dir)},
+ package_data = {"ecell4.util": [
+ "templates/init_ipynb.js", "templates/init_cyjs.js", "templates/template.html",
+ "templates/*.tmpl", "templates/ecelllogo/*.png"]},
+ data_files = [('ecell4-licenses', glob.glob(os.path.join(convert_path(source_dir), 'licenses/*')))],
+ packages = ["ecell4", "ecell4.util", "ecell4.extra", "ecell4.datasource"],
+ cmdclass = {'build_ext': build_ext, 'test': run_tests},
+ license = "the GNU General Public License v2",
+ author = "Kazunari Kaizu",
+ author_email = "kaizu at riken.jp",
+ url = "https://github.com/ecell/ecell4",
+ ext_modules = ext_modules
+ )
diff --git a/python/tests/core/__init__.py b/python/tests/core/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/python/tests/core/test_context.py b/python/tests/core/test_context.py
new file mode 100644
index 0000000..1c56f01
--- /dev/null
+++ b/python/tests/core/test_context.py
@@ -0,0 +1,27 @@
+from ecell4.core import *
+
+import unittest
+
+
+class ContextText(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def test1(self):
+ sp1 = Species("A")
+ self.assertEqual(sp1.count(Species("A")), 1)
+ self.assertEqual(sp1.count(Species("A.A")), 2)
+
+ def test2(self):
+ sp1 = Species("A.B")
+ self.assertEqual(sp1.count(Species("A.B")), 1)
+ self.assertEqual(sp1.count(Species("B.A")), 1)
+
+ def test3(self):
+ sp1 = Species("A(p=u^_)")
+ self.assertEqual(sp1.count(Species("A(p=u^1).B(b^1)")), 1)
+
+
+if __name__ == "__main__":
+ unittest.main()
diff --git a/python/tests/core/test_core.py b/python/tests/core/test_core.py
new file mode 100644
index 0000000..2497fe9
--- /dev/null
+++ b/python/tests/core/test_core.py
@@ -0,0 +1,86 @@
+"""
+from ecell4.core import *
+
+
+# a = Species("A")
+# space = CompartmentSpaceVectorImpl(0.5)
+# space.add_species(a)
+
+
+def BuildEnvironmentTest():
+ volume = 0.5
+ sp1 = Species("A")
+ sp2 = Species("B")
+
+ # Build NetworkModel.
+ rr = ReactionRule()
+ rr.add_reactant(sp1)
+ rr.add_product(sp2)
+ rr.set_k(0.5)
+
+ rr_rev = ReactionRule()
+ rr_rev.add_reactant(sp2)
+ rr_rev.add_product(sp1)
+ rr_rev.set_k(0.2)
+
+ model = NetworkModel()
+ model.add_species(sp1)
+ model.add_species(sp2)
+ model.add_reaction_rule(rr)
+ model.add_reaction_rule(rr_rev)
+
+ # Build Space
+ volume = 0.5
+ space = CompartmentSpaceVectorImpl(volume)
+ space.add_species(sp1)
+ space.add_species(sp2)
+ space.add_molecules(sp1, 8)
+ space.add_molecules(sp2, 5)
+ print space.num_species()
+
+def CompartmentSpaceTest():
+ print 'start ...'
+ volume = 0.5
+ sp1 = Species("A")
+ sp2 = Species("B")
+ space = CompartmentSpaceVectorImpl(0.5)
+ if space.volume() == 0.5:
+ pass
+ else:
+ print "volume() fail"
+ space.set_volume(0.8)
+
+ if space.volume() == 0.8:
+ pass
+ else:
+ print "set_volume() fail"
+
+ space.add_species(sp1)
+ space.add_species(sp2)
+ if space.num_species() == 2:
+ pass
+ else:
+ print "num_species() failed"
+
+ space.add_molecules(sp1, 100)
+ space.add_molecules(sp2, 200)
+ if space.num_molecules(sp1) == 100 and space.num_molecules(sp2) == 200:
+ pass
+ else:
+ print "num_molecules fail"
+
+ space.remove_molecules(sp1, 50)
+ if space.num_molecules(sp1) == 50:
+ pass
+ else:
+ print "remove_molecules fail"
+ space.remove_species(sp1)
+ if space.num_species() == 1:
+ pass
+ else:
+ print "remove_speces failed"
+ print '... done'
+
+CompartmentSpaceTest()
+# BuildEnvironmentTest()
+"""
diff --git a/python/tests/core/test_network_model.py b/python/tests/core/test_network_model.py
new file mode 100644
index 0000000..9c90987
--- /dev/null
+++ b/python/tests/core/test_network_model.py
@@ -0,0 +1,56 @@
+from ecell4.core import *
+
+import unittest
+
+
+class NetowrkModelTest(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def test_constructor(self):
+ model = NetworkModel()
+
+ def test_add_species_attribute(self):
+ model = NetworkModel()
+ sp1, sp2 = Species("A"), Species("B")
+
+ self.assertFalse(model.has_species_attribute(sp1))
+ self.assertFalse(model.has_species_attribute(sp2))
+
+ model.add_species_attribute(sp1)
+ self.assertTrue(model.has_species_attribute(sp1))
+ self.assertFalse(model.has_species_attribute(sp2))
+
+ model.remove_species_attribute(sp1)
+ self.assertFalse(model.has_species_attribute(sp1))
+ self.assertFalse(model.has_species_attribute(sp2))
+
+ def test_query_reaction_rule(self):
+ model = NetworkModel()
+
+ sp1, sp2, sp3 = Species("A"), Species("B"), Species("C")
+ rr1 = create_degradation_reaction_rule(sp1, 1)
+ rr2 = create_unimolecular_reaction_rule(sp1, sp2, 1)
+ rr3 = create_binding_reaction_rule(sp1, sp2, sp3, 1)
+ rr4 = create_unbinding_reaction_rule(sp3, sp1, sp2, 1)
+ model.add_reaction_rule(rr1)
+ model.add_reaction_rule(rr2)
+ model.add_reaction_rule(rr3)
+ model.add_reaction_rule(rr4)
+ rules1 = model.query_reaction_rules(sp1)
+ rules2 = model.query_reaction_rules(sp2)
+ rules3 = model.query_reaction_rules(sp3)
+ rules4 = model.query_reaction_rules(sp1, sp2)
+
+ self.assertEqual(len(rules1), 2)
+ self.assertEqual(len(rules2), 0)
+ self.assertEqual(len(rules3), 1)
+ self.assertEqual(len(rules3[0].products()), 2)
+ self.assertEqual(len(rules4), 1)
+ self.assertEqual(len(rules4[0].products()), 1)
+ self.assertEqual(rules4[0].products()[0].serial(), "C")
+
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/python/tests/core/test_particle_space.py b/python/tests/core/test_particle_space.py
new file mode 100644
index 0000000..eed7060
--- /dev/null
+++ b/python/tests/core/test_particle_space.py
@@ -0,0 +1,34 @@
+from ecell4.core import *
+
+import unittest
+
+
+class ParticleSpaceTest(unittest.TestCase):
+
+ def setUp(self):
+ self.ParticleSpace = ParticleSpaceVectorImpl
+
+ def test_constructor(self):
+ space = self.ParticleSpace(Real3(1e-6, 1e-6, 1e-6))
+
+ def test_edge_lengths(self):
+ space = self.ParticleSpace(Real3(1e-6, 1e-6, 1e-6))
+ lengths = space.edge_lengths()
+ self.assertEqual(lengths[0], 1e-6)
+ self.assertEqual(lengths[1], 1e-6)
+ self.assertEqual(lengths[2], 1e-6)
+
+ def test_update_particle(self):
+ space = self.ParticleSpace(Real3(1e-6, 1e-6, 1e-6))
+ self.assertEqual(len(space.list_particles()), 0)
+ space.update_particle(
+ ParticleID((1, 2)),
+ Particle(Species("A"), Real3(0, 0, 0), 2.5e-9, 0))
+ self.assertEqual(len(space.list_particles()), 1)
+ pid, p = space.list_particles()[0]
+ self.assertEqual(pid.lot(), 1)
+ self.assertEqual(pid.serial(), 2)
+
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/python/tests/core/test_species.py b/python/tests/core/test_species.py
new file mode 100644
index 0000000..512f955
--- /dev/null
+++ b/python/tests/core/test_species.py
@@ -0,0 +1,83 @@
+from ecell4.core import *
+
+import unittest
+
+
+class SpeciesTest(unittest.TestCase):
+
+ def setUp(self):
+ pass
+
+ def test1(self):
+ sp = Species('A')
+ self.assertEqual(sp.serial(), 'A')
+
+ def test2(self):
+ sp = Species()
+ sp.add_unit(UnitSpecies('B'))
+ sp.add_unit(UnitSpecies('C'))
+ sp.add_unit(UnitSpecies('A'))
+ self.assertEqual(sp.serial(), 'B.C.A')
+ self.assertEqual(sp.num_units(), 3)
+
+ def test3(self):
+ sp = Species('A')
+
+ sp.set_attribute('foo', 'bar')
+ sp.set_attribute('spam', 'ham')
+ sp.set_attribute('hoge', 'hage')
+
+ self.assertTrue(sp.has_attribute('spam'))
+ self.assertTrue(sp.has_attribute('foo'))
+ self.assertTrue(sp.has_attribute('hoge'))
+ self.assertFalse(sp.has_attribute('eggs'))
+
+ sp.remove_attribute('spam')
+ self.assertFalse(sp.has_attribute('spam'))
+
+ self.assertEqual(sp.get_attribute('foo'), 'bar')
+ self.assertEqual(sp.get_attribute('hoge'), 'hage')
+
+ attrs = sp.list_attributes()
+ self.assertEqual(len(attrs), 2)
+ for key, value in attrs:
+ self.assertTrue(key == 'foo' or key == 'hoge')
+ self.assertTrue(
+ (key == 'foo' and value == 'bar')
+ or (key == 'hoge' and value == 'hage'))
+
+ def test4(self):
+ sp = Species()
+ sp.deserialize('A.B.C')
+ self.assertEqual(sp.serial(), 'A.B.C')
+ self.assertEqual(sp.num_units(), 3)
+
+ sp.add_unit(UnitSpecies('D'))
+ self.assertEqual(sp.serial(), 'A.B.C.D')
+ self.assertEqual(sp.num_units(), 4)
+
+ units = sp.units()
+ self.assertEqual(len(units), 4)
+
+ def test5(self):
+ sp = Species('X(a,b=c^1).Y(d=e^1,f=g)')
+ units = sp.units()
+
+ self.assertEqual(sp.num_units(), 2)
+ self.assertEqual(len(units), 2)
+
+ self.assertEqual(units[0].name(), 'X')
+ self.assertEqual(units[1].name(), 'Y')
+
+ units[1].add_site('h', 'i', '')
+
+ def test6(self):
+ sp = Species(" A . B . C.D")
+ units = sp.units()
+ self.assertEqual(len(units), 4)
+ self.assertEqual(units[0].name(), "A")
+ self.assertEqual(units[1].name(), "B")
+
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/python/tests/util/__init__.py b/python/tests/util/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/readthedocs/api/bd.rst b/readthedocs/api/bd.rst
new file mode 100644
index 0000000..2850e76
--- /dev/null
+++ b/readthedocs/api/bd.rst
@@ -0,0 +1,5 @@
+E-Cell4 bd API
+================
+
+.. automodule:: ecell4.bd
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/core.rst b/readthedocs/api/core.rst
new file mode 100644
index 0000000..de949b9
--- /dev/null
+++ b/readthedocs/api/core.rst
@@ -0,0 +1,5 @@
+E-Cell4 core API
+================
+
+.. automodule:: ecell4.core
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/egfrd.rst b/readthedocs/api/egfrd.rst
new file mode 100644
index 0000000..cc9067f
--- /dev/null
+++ b/readthedocs/api/egfrd.rst
@@ -0,0 +1,5 @@
+E-Cell4 egfrd API
+=================
+
+.. automodule:: ecell4.egfrd
+ :members:
diff --git a/readthedocs/api/gillespie.rst b/readthedocs/api/gillespie.rst
new file mode 100644
index 0000000..89be288
--- /dev/null
+++ b/readthedocs/api/gillespie.rst
@@ -0,0 +1,5 @@
+E-Cell4 gillespie API
+=====================
+
+.. automodule:: ecell4.gillespie
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/meso.rst b/readthedocs/api/meso.rst
new file mode 100644
index 0000000..e27cb01
--- /dev/null
+++ b/readthedocs/api/meso.rst
@@ -0,0 +1,5 @@
+E-Cell4 meso API
+================
+
+.. automodule:: ecell4.meso
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/ode.rst b/readthedocs/api/ode.rst
new file mode 100644
index 0000000..8b81dcc
--- /dev/null
+++ b/readthedocs/api/ode.rst
@@ -0,0 +1,5 @@
+E-Cell4 ode API
+===============
+
+.. automodule:: ecell4.ode
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/spatiocyte.rst b/readthedocs/api/spatiocyte.rst
new file mode 100644
index 0000000..5cf47a3
--- /dev/null
+++ b/readthedocs/api/spatiocyte.rst
@@ -0,0 +1,5 @@
+E-Cell4 spatiocyte API
+======================
+
+.. automodule:: ecell4.spatiocyte
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/util.decorator.rst b/readthedocs/api/util.decorator.rst
new file mode 100644
index 0000000..2e30f41
--- /dev/null
+++ b/readthedocs/api/util.decorator.rst
@@ -0,0 +1,5 @@
+E-Cell4 util.decorator API
+==========================
+
+.. automodule:: ecell4.util.decorator
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/util.rst b/readthedocs/api/util.rst
new file mode 100644
index 0000000..39e7f29
--- /dev/null
+++ b/readthedocs/api/util.rst
@@ -0,0 +1,5 @@
+E-Cell4 util API
+================
+
+.. automodule:: ecell4.util
+ :members:
\ No newline at end of file
diff --git a/readthedocs/api/util.viz.rst b/readthedocs/api/util.viz.rst
new file mode 100644
index 0000000..1d5c92c
--- /dev/null
+++ b/readthedocs/api/util.viz.rst
@@ -0,0 +1,5 @@
+E-Cell4 util.viz API
+====================
+
+.. automodule:: ecell4.util.viz
+ :members:
\ No newline at end of file
diff --git a/readthedocs/conf.py b/readthedocs/conf.py
new file mode 100644
index 0000000..c92558b
--- /dev/null
+++ b/readthedocs/conf.py
@@ -0,0 +1,70 @@
+import sys
+import os
+
+extensions = ['sphinx.ext.pngmath', 'sphinx.ext.autodoc', 'sphinx.ext.autosummary', 'numpydoc', 'IPython.sphinxext.ipython_console_highlighting', 'IPython.sphinxext.ipython_directive']
+
+templates_path = ['_templates']
+
+master_doc = 'index'
+
+project = u'E-Cell'
+copyright = u'2015-, E-Cell project'
+author = u'Kazunari Kaizu'
+
+version = '4.1.2'
+release = '4.1.2'
+
+language = None
+
+exclude_patterns = ['_build']
+
+pygments_style = 'sphinx'
+
+import sphinx_rtd_theme
+html_theme = "sphinx_rtd_theme"
+html_theme_path = [sphinx_rtd_theme.get_html_theme_path()]
+
+html_static_path = ['_static']
+
+html_show_sourcelink = True
+
+htmlhelp_basename = 'Testdoc'
+
+latex_elements = {
+# The paper size ('letterpaper' or 'a4paper').
+#'papersize': 'letterpaper',
+
+# The font size ('10pt', '11pt' or '12pt').
+#'pointsize': '10pt',
+
+# Additional stuff for the LaTeX preamble.
+#'preamble': '',
+
+# Latex figure (float) alignment
+#'figure_align': 'htbp',
+}
+
+latex_documents = [
+ (master_doc, 'Test.tex', u'Test Documentation',
+ u'Test', 'manual'),
+]
+
+man_pages = [
+ (master_doc, 'test', u'Test Documentation',
+ [author], 1)
+]
+
+texinfo_documents = [
+ (master_doc, 'Test', u'Test Documentation',
+ author, 'Test', 'One line description of project.',
+ 'Miscellaneous'),
+]
+
+from recommonmark.parser import CommonMarkParser
+
+# The suffix of source filenames.
+source_suffix = ['.rst', '.md']
+
+source_parsers = {
+ '.md': CommonMarkParser,
+}
diff --git a/readthedocs/examples/example1.rst b/readthedocs/examples/example1.rst
new file mode 100644
index 0000000..925aeb6
--- /dev/null
+++ b/readthedocs/examples/example1.rst
@@ -0,0 +1,483 @@
+
+Attractors
+==========
+
+.. code:: ipython2
+
+ %matplotlib inline
+ import numpy
+ from ecell4 import *
+ util.decorator.ENABLE_RATELAW = True
+
+Rössler attractor
+-----------------
+
+.. code:: ipython2
+
+ a, b, c = 0.2, 0.2, 5.7
+
+ with reaction_rules():
+ ~x > x | (-y - z)
+ ~y > y | (x + a * y)
+ ~z > z | (b + z * (x - c))
+
+.. code:: ipython2
+
+ run_simulation(numpy.linspace(0, 200, 4001), y0={'x': 1.0}, return_type='nyaplot',
+ opt_args={'x': 'x', 'y': ('y', 'z'), 'to_png': True})
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Nyaplot: [
+ 'https://rawgit.com/domitry/Nyaplotjs/master/release/nyaplot',
+ 'custom/nyaplot'
+ ],
+ svg2png: 'https://cdn.rawgit.com/domitry/svg2png/850731291ef598b201687ed5b1e215df248d8aeb/src/main'
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Nyaplot: {
+ deps: ['THREE'],
+ exports: 'Nyaplot'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["svg2png", "Nyaplot"], function(util){
+ console.log("Begin rendering...");
+ var models = {"data": {"data1": [{"y1": 0.0, "x": 1.0, "y2": 0.0}, {"y1": 0.0502259583650198, "x": 0.9985146168952178, "y2": 0.008911698869948734}, {"y1": 0.1008085474154494, "x": 0.9941113646000678, "y2": 0.01595507805828006}, {"y1": 0.15160650961836827, "x": 0.9868592990047272, "y2": 0.021517380094786646}, {"y1": 0.2024803651556751, "x": 0.976817275506335, "y2": 0.025903428051639994}, {"y1": 0.25329201054582356, "x": 0.9640375237487291, "y2": 0.029353586534861965}, {"y1": [...]
+ Nyaplot.core.parse(models, '#viz959b1c9e-0808-4cfa-ae31-7894c95e0c24');
+
+ var div = d3.select('#viz959b1c9e-0808-4cfa-ae31-7894c95e0c24');
+ var svg = div.select('svg');
+
+ if(true){
+ util.svg2uri(svg)
+ .then(function(uri){
+ svg.remove();
+ div
+ .append("img")
+ .attr("src", uri);
+ });
+ }
+
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz959b1c9e-0808-4cfa-ae31-7894c95e0c24"></div>
+ </body>
+ </html>
+
+
+Modified Chua chaotic attractor
+-------------------------------
+
+.. code:: ipython2
+
+ alpha, beta = 10.82, 14.286
+ a, b, d = 1.3, 0.1, 0.2
+
+ with reaction_rules():
+ h = -b * sin(numpy.pi * x / (2 * a) + d)
+ ~x > x | (alpha * (y - h))
+ ~y > y | (x - y + z)
+ ~z > z | (-beta * y)
+
+.. code:: ipython2
+
+ run_simulation(numpy.linspace(0, 250, 5001),
+ y0={'x': 0, 'y': 0.49899, 'z': 0.2}, return_type='nyaplot',
+ opt_args={'x': 'x', 'y': 'y', 'to_png': True})
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Nyaplot: [
+ 'https://rawgit.com/domitry/Nyaplotjs/master/release/nyaplot',
+ 'custom/nyaplot'
+ ],
+ svg2png: 'https://cdn.rawgit.com/domitry/svg2png/850731291ef598b201687ed5b1e215df248d8aeb/src/main'
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Nyaplot: {
+ deps: ['THREE'],
+ exports: 'Nyaplot'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["svg2png", "Nyaplot"], function(util){
+ console.log("Begin rendering...");
+ var models = {"data": {"data1": [{"y1": 0.49899, "x": 0.0}, {"y1": 0.48271417585224513, "x": 0.2852012819012039}, {"y1": 0.46451209139290833, "x": 0.5769961811676663}, {"y1": 0.44531644156862527, "x": 0.8704591939169043}, {"y1": 0.4257744247564485, "x": 1.1593663862101995}, {"y1": 0.40619909442852425, "x": 1.437194172995993}, {"y1": 0.38658847779932815, "x": 1.698257260394981}, {"y1": 0.3667030362855968, "x": 1.938481238878394}, {"y1": 0.34617060517701886, "x": 2.15557880300 [...]
+ Nyaplot.core.parse(models, '#viz0b861587-df54-43a4-bbf8-a185195b0b41');
+
+ var div = d3.select('#viz0b861587-df54-43a4-bbf8-a185195b0b41');
+ var svg = div.select('svg');
+
+ if(true){
+ util.svg2uri(svg)
+ .then(function(uri){
+ svg.remove();
+ div
+ .append("img")
+ .attr("src", uri);
+ });
+ }
+
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz0b861587-df54-43a4-bbf8-a185195b0b41"></div>
+ </body>
+ </html>
+
+
+Lorenz system
+-------------
+
+.. code:: ipython2
+
+ p, r, b = 10, 28, 8.0 / 3
+
+ with reaction_rules():
+ ~x > x | (-p * x + p * y)
+ ~y > y | (-x * z + r * x - y)
+ ~z > z | (x * y - b * z)
+
+.. code:: ipython2
+
+ run_simulation(numpy.linspace(0, 25, 2501),
+ y0={'x': 10, 'y': 1, 'z': 1}, return_type='nyaplot',
+ opt_args={'x': 'x', 'y': ('y', 'z'), 'to_png': True})
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Nyaplot: [
+ 'https://rawgit.com/domitry/Nyaplotjs/master/release/nyaplot',
+ 'custom/nyaplot'
+ ],
+ svg2png: 'https://cdn.rawgit.com/domitry/svg2png/850731291ef598b201687ed5b1e215df248d8aeb/src/main'
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Nyaplot: {
+ deps: ['THREE'],
+ exports: 'Nyaplot'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["svg2png", "Nyaplot"], function(util){
+ console.log("Begin rendering...");
+ var models = {"data": {"data1": [{"y1": 1.0, "x": 10.0, "y2": 1.0}, {"y1": 3.563695749303273, "x": 9.269459031824127, "y2": 1.1908773194239388}, {"y1": 5.921452997521007, "x": 8.841906935263138, "y2": 1.5831292019787593}, {"y1": 8.135740096843763, "x": 8.672021084782264, "y2": 2.1483727779503723}, {"y1": 10.257270888895425, "x": 8.724180132675537, "y2": 2.880641586744062}, {"y1": 12.323924489188594, "x": 8.970363891357882, "y2": 3.7900309465320166}, {"y1": 14.359962929336167 [...]
+ Nyaplot.core.parse(models, '#viz4063df0f-bcdb-4db0-b03c-bee627378fd8');
+
+ var div = d3.select('#viz4063df0f-bcdb-4db0-b03c-bee627378fd8');
+ var svg = div.select('svg');
+
+ if(true){
+ util.svg2uri(svg)
+ .then(function(uri){
+ svg.remove();
+ div
+ .append("img")
+ .attr("src", uri);
+ });
+ }
+
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz4063df0f-bcdb-4db0-b03c-bee627378fd8"></div>
+ </body>
+ </html>
+
+
+Tamari attractor
+----------------
+
+.. code:: ipython2
+
+ a = 1.013
+ b = -0.021
+ c = 0.019
+ d = 0.96
+ e = 0
+ f = 0.01
+ g = 1
+ u = 0.05
+ i = 0.05
+
+ with reaction_rules():
+ ~x > x | ((x - a * y) * cos(z) - b * y * sin(z))
+ ~y > y | ((x + c * y) * sin(z) + d * y * cos(z))
+ ~z > z | (e + f * z + g * a * atan((1 - u) / (1 - i) * x * y))
+
+.. code:: ipython2
+
+ run_simulation(numpy.linspace(0, 800, 8001),
+ y0={'x': 0.9, 'y': 1, 'z': 1}, return_type='nyaplot',
+ opt_args={'x': 'x', 'y': ('y', 'z'), 'to_png': True})
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Nyaplot: [
+ 'https://rawgit.com/domitry/Nyaplotjs/master/release/nyaplot',
+ 'custom/nyaplot'
+ ],
+ svg2png: 'https://cdn.rawgit.com/domitry/svg2png/850731291ef598b201687ed5b1e215df248d8aeb/src/main'
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Nyaplot: {
+ deps: ['THREE'],
+ exports: 'Nyaplot'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["svg2png", "Nyaplot"], function(util){
+ console.log("Begin rendering...");
+ var models = {"data": {"data1": [{"y1": 1.0, "x": 0.9, "y2": 1.0}, {"y1": 1.1308053876503206, "x": 0.8927650745839679, "y2": 1.078253267804811}, {"y1": 1.2626603848507265, "x": 0.8809449622707514, "y2": 1.161938788520057}, {"y1": 1.3920298327129812, "x": 0.8668387655031342, "y2": 1.2501892685927087}, {"y1": 1.5152083819683664, "x": 0.8532390943299769, "y2": 1.3422580095836096}, {"y1": 1.6286106766352906, "x": 0.8431596452049006, "y2": 1.437573849341679}, {"y1": 1.72903105123 [...]
+ Nyaplot.core.parse(models, '#vizbb90cab0-0d3a-4055-a69a-070762b2b669');
+
+ var div = d3.select('#vizbb90cab0-0d3a-4055-a69a-070762b2b669');
+ var svg = div.select('svg');
+
+ if(true){
+ util.svg2uri(svg)
+ .then(function(uri){
+ svg.remove();
+ div
+ .append("img")
+ .attr("src", uri);
+ });
+ }
+
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="vizbb90cab0-0d3a-4055-a69a-070762b2b669"></div>
+ </body>
+ </html>
+
+
+Moore-Spiegel attractor
+-----------------------
+
+.. code:: ipython2
+
+ T, R = 6, 20
+ with reaction_rules():
+ ~x > x | y
+ ~y > y | z
+ ~z > z | (-z - (T - R + R * x * x) * y - T * x)
+
+.. code:: ipython2
+
+ run_simulation(numpy.linspace(0, 100, 5001),
+ y0={'x': 1, 'y': 0, 'z': 0}, return_type='nyaplot',
+ opt_args={'x': 'x', 'y': 'y', 'to_png': True})
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Nyaplot: [
+ 'https://rawgit.com/domitry/Nyaplotjs/master/release/nyaplot',
+ 'custom/nyaplot'
+ ],
+ svg2png: 'https://cdn.rawgit.com/domitry/svg2png/850731291ef598b201687ed5b1e215df248d8aeb/src/main'
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Nyaplot: {
+ deps: ['THREE'],
+ exports: 'Nyaplot'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["svg2png", "Nyaplot"], function(util){
+ console.log("Begin rendering...");
+ var models = {"data": {"data1": [{"y1": 0.0, "x": 1.0}, {"y1": -0.0011918007407905264, "x": 0.9999920407288675}, {"y1": -0.004732826926772631, "x": 0.9999366652877512}, {"y1": -0.010568013751712454, "x": 0.9997874321018403}, {"y1": -0.018637742718978702, "x": 0.9994990466895423}, {"y1": -0.028878022337947114, "x": 0.9990274510146395}, {"y1": -0.0412207263022121, "x": 0.9983299086701102}, {"y1": -0.05559390025421219, "x": 0.9973650846291147}, {"y1": -0.07192214587538248, "x": [...]
+ Nyaplot.core.parse(models, '#vizcbd37e71-8e49-4b28-8f95-cd44afb90fc4');
+
+ var div = d3.select('#vizcbd37e71-8e49-4b28-8f95-cd44afb90fc4');
+ var svg = div.select('svg');
+
+ if(true){
+ util.svg2uri(svg)
+ .then(function(uri){
+ svg.remove();
+ div
+ .append("img")
+ .attr("src", uri);
+ });
+ }
+
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="vizcbd37e71-8e49-4b28-8f95-cd44afb90fc4"></div>
+ </body>
+ </html>
+
diff --git a/readthedocs/examples/example10.rst b/readthedocs/examples/example10.rst
new file mode 100644
index 0000000..45ce11b
--- /dev/null
+++ b/readthedocs/examples/example10.rst
@@ -0,0 +1,95 @@
+
+Simple Equilibrium
+==================
+
+This is a simple equilibrium model as an example. Here, we explain how
+to model and run a simulation without using decorators
+(``species_attributes`` and ``reaction_rules``) and ``run_simulation``
+method.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+Choose one module from a list of methods supported on E-Cell4.
+
+.. code:: ipython2
+
+ # f = gillespie.GillespieFactory
+ # f = ode.ODEFactory()
+ # f = spatiocyte.SpatiocyteFactory()
+ # f = bd.BDFactory()
+ # f = meso.MesoscopicFactory()
+ f = egfrd.EGFRDFactory()
+
+Set up parameters:
+
+.. code:: ipython2
+
+ L, N, kd, U, D, radius = 1.0, 60, 0.1, 0.5, "1", "0.01"
+ volume = L * L * L
+ ka = kd * volume * (1 - U) / (U * U * N)
+
+ sp1, sp2, sp3 = Species("A", radius, D), Species("B", radius, D), Species("A_B", radius, D)
+ rr1, rr2 = create_binding_reaction_rule(sp1, sp2, sp3, ka), create_unbinding_reaction_rule(sp3, sp1, sp2, kd)
+
+Create a model:
+
+.. code:: ipython2
+
+ m = NetworkModel()
+ m.add_species_attribute(sp1)
+ m.add_species_attribute(sp2)
+ m.add_species_attribute(sp3)
+ m.add_reaction_rule(rr1)
+ m.add_reaction_rule(rr2)
+
+Create a world and simulator:
+
+.. code:: ipython2
+
+ w = f.create_world(Real3(L, L, L))
+ w.bind_to(m)
+ w.add_molecules(Species("A"), N)
+ w.add_molecules(Species("B"), N)
+
+ sim = f.create_simulator(w)
+ sim.set_dt(1e-3) #XXX: This is too large to get the accurate result with BDSimulator.
+
+Run a simulation:
+
+.. code:: ipython2
+
+ next_time, dt = 0.0, 0.05
+ data = [(w.t(), w.num_molecules(sp1), w.num_molecules(sp2), w.num_molecules(sp3))]
+ for i in range(100):
+ next_time += dt
+ while (sim.step(next_time)): pass
+ data.append((w.t(), w.num_molecules(sp1), w.num_molecules(sp2), w.num_molecules(sp3)))
+
+Plot with Matplotlib:
+
+.. code:: ipython2
+
+ import matplotlib.pylab as plt
+ from numpy import array
+
+ data = array(data)
+ plt.plot(data.T[0], data.T[1], "r-", label=sp1.serial())
+ plt.plot(data.T[0], data.T[2], "g--", label=sp2.serial())
+ plt.plot(data.T[0], data.T[3], "b:", label=sp3.serial())
+ plt.xlabel("Time")
+ plt.ylabel("Number Of Molecules")
+ plt.xlim(data.T[0][0], data.T[0][-1])
+ plt.legend(loc="best", shadow=True)
+ plt.show()
+
+
+
+.. image:: example10_files/example10_13_0.png
+
+
+See also `Reversible <../Tests/Reversible.ipynb>`__ and Reversible
+(Diffusion-limited) in the Tests section for more detailed comparisons
+between methods.
diff --git a/readthedocs/examples/example10_files/example10_13_0.png b/readthedocs/examples/example10_files/example10_13_0.png
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diff --git a/readthedocs/examples/example11.rst b/readthedocs/examples/example11.rst
new file mode 100644
index 0000000..5444f56
--- /dev/null
+++ b/readthedocs/examples/example11.rst
@@ -0,0 +1,70 @@
+
+Tyson1991
+=========
+
+This model is described in the article:
+
+- J.J. Tyson, "Modeling the cell division cycle: cdc2 and cyclin
+ interactions.", Proc. Natl. Acad. Sci. U.S.A., 88(16), 7328-32, 1991.
+
+Abstract: The proteins cdc2 and cyclin form a heterodimer (maturation
+promoting factor) that controls the major events of the cell cycle. A
+mathematical model for the interactions of cdc2 and cyclin is
+constructed. Simulation and analysis of the model show that the control
+system can operate in three modes: as a steady state with high
+maturation promoting factor activity, as a spontaneous oscillator, or as
+an excitable switch. We associate the steady state with metaphase arrest
+in unfertilized eggs, the spontaneous oscillations with rapid division
+cycles in early embryos, and the excitable switch with growth-controlled
+division cycles typical of nonembryonic cells.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+.. code:: ipython2
+
+ with reaction_rules():
+ YT = Y + YP + M + pM
+ CT = C2 + CP + M + pM
+
+ ~Y > Y | 0.015 / CT
+ Y > ~Y | 0.0 * Y
+ CP + Y > pM | 200.0 * CP * Y / CT
+ pM > M | pM * (0.018 + 180 * ((M / CT) ** 2))
+ M > pM | 0.0 * M
+ M > C2 + YP | 1.0 * M
+ YP > ~YP | 0.6 * YP
+ C2 > CP | 1000000.0 * C2
+ CP > C2 | 1000.0 * CP
+
+ m = get_model()
+
+.. code:: ipython2
+
+ for rr in m.reaction_rules():
+ print(rr.as_string())
+
+
+.. parsed-literal::
+
+ C2+CP+M+pM>Y+C2+CP+M+pM|(0.015/(C2+CP+M+pM))
+ Y>|(0.0*Y)
+ CP+Y+C2+M>pM+C2+M|((200.0*CP*Y)/(C2+CP+M+pM))
+ pM+C2+CP>M+C2+CP|(pM*(0.018+(180*pow((M/(C2+CP+M+pM)),2))))
+ M>pM|(0.0*M)
+ M>C2+YP|(1.0*M)
+ YP>|(0.6*YP)
+ C2>CP|(1000000.0*C2)
+ CP>C2|(1000.0*CP)
+
+
+.. code:: ipython2
+
+ run_simulation(100.0, model=m, y0={'CP': 0.75, 'pM': 0.25})
+
+
+
+.. image:: example11_files/example11_4_0.png
+
diff --git a/readthedocs/examples/example11_files/example11_4_0.png b/readthedocs/examples/example11_files/example11_4_0.png
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diff --git a/readthedocs/examples/example2.rst b/readthedocs/examples/example2.rst
new file mode 100644
index 0000000..859d55d
--- /dev/null
+++ b/readthedocs/examples/example2.rst
@@ -0,0 +1,53 @@
+
+Drosophila Circadian Clock
+==========================
+
+This is a model of the oscillating Drosophila period protein(PER). This
+model is based on the model introduced in the following publication.
+
+- A. Goldbeter, "A model for circadian oscillations in the Drosophila
+ period protein(PER)", Proc R Soc Lond B Biol Sci, Vol.261:319-324,
+ Sep 1995.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ import numpy
+ from ecell4 import *
+ util.decorator.ENABLE_RATELAW = True
+
+.. code:: ipython2
+
+ with reaction_rules():
+ ~M > M | 0.76 / (1 + Pn ** 3)
+ M > ~M | 0.65 * M / (0.5 + M)
+ ~P0 > P0 | 0.38 * M
+ P0 == P1 | (3.2 * P0 / (2 + P0), 1.58 * P1 / (2 + P1))
+ P1 == P2 | (5 * P1 / (2 + P1), 2.5 * P2 / (2 + P2))
+ P2 == Pn | (1.9, 1.3)
+ P2 > ~P2 | 0.95 * P2 / (0.2 + P2)
+
+.. code:: ipython2
+
+ y0 = {"M": 3.61328202E-01, "Pn": 6.21367E-01, "P0": 3.01106835E-01, "P1": 3.01106835E-01, "P2": 3.61328202E-01}
+ obs = run_simulation(numpy.linspace(0, 100, 400), y0, return_type='observer')
+
+.. code:: ipython2
+
+ # viz.plot_number_observer(obs, interactive=True)
+ viz.plot_number_observer(obs)
+
+
+
+.. image:: example2_files/example2_4_0.png
+
+
+.. code:: ipython2
+
+ # viz.plot_number_observer(obs, x="Pn", y=("M", "P0", "P1", "P2"), interactive=True)
+ viz.plot_number_observer(obs, x="Pn", y=("M", "P0", "P1", "P2"))
+
+
+
+.. image:: example2_files/example2_5_0.png
+
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diff --git a/readthedocs/examples/example3.rst b/readthedocs/examples/example3.rst
new file mode 100644
index 0000000..24e257b
--- /dev/null
+++ b/readthedocs/examples/example3.rst
@@ -0,0 +1,123 @@
+
+Dual Phosphorylation Cycle
+==========================
+
+.. code:: ipython2
+
+ from ecell4.core import *
+ from ecell4.util import *
+
+.. code:: ipython2
+
+ @species_attributes
+ def attrgen(radius, D):
+ K | {"radius": radius, "D": D}
+ Kp | {"radius": radius, "D": D}
+ Kpp | {"radius": radius, "D": D}
+ KK | {"radius": radius, "D": D}
+ PP | {"radius": radius, "D": D}
+ K_KK | {"radius": radius, "D": D}
+ Kp_KK | {"radius": radius, "D": D}
+ Kpp_PP | {"radius": radius, "D": D}
+ Kp_PP | {"radius": radius, "D": D}
+
+ @reaction_rules
+ def rulegen(kon1, koff1, kcat1, kon2, koff2, kcat2):
+ (K + KK == K_KK | (kon1, koff1)
+ > Kp + KK | kcat1
+ == Kp_KK | (kon2, koff2)
+ > Kpp + KK | kcat2)
+
+ (Kpp + PP == Kpp_PP | (kon1, koff1)
+ > Kp + PP | kcat1
+ == Kp_PP | (kon2, koff2)
+ > K + PP | kcat2)
+
+.. code:: ipython2
+
+ m = NetworkModel()
+
+.. code:: ipython2
+
+ for i, sp in enumerate(attrgen("0.0025", "1")):
+ print(i, sp.serial(), sp.get_attribute("radius"), sp.get_attribute("D"))
+ m.add_species_attribute(sp)
+
+
+.. parsed-literal::
+
+ 0 K 0.0025 1
+ 1 Kp 0.0025 1
+ 2 Kpp 0.0025 1
+ 3 KK 0.0025 1
+ 4 PP 0.0025 1
+ 5 K_KK 0.0025 1
+ 6 Kp_KK 0.0025 1
+ 7 Kpp_PP 0.0025 1
+ 8 Kp_PP 0.0025 1
+
+
+.. code:: ipython2
+
+ ka1, kd1, kcat1 = 0.04483455086786913, 1.35, 1.5
+ ka2, kd2, kcat2 = 0.09299017957780264, 1.73, 15.0
+
+ for i, rr in enumerate(rulegen(ka1, kd2, kcat1, ka2, kd2, kcat2)):
+ reactants, products, k = rr.reactants(), rr.products(), rr.k()
+ print(i, rr.as_string())
+ m.add_reaction_rule(rr)
+
+
+.. parsed-literal::
+
+ 0 K+KK>K_KK|0.0448346
+ 1 K_KK>K+KK|1.73
+ 2 K_KK>Kp+KK|1.5
+ 3 Kp+KK>Kp_KK|0.0929902
+ 4 Kp_KK>Kp+KK|1.73
+ 5 Kp_KK>Kpp+KK|15
+ 6 Kpp+PP>Kpp_PP|0.0448346
+ 7 Kpp_PP>Kpp+PP|1.73
+ 8 Kpp_PP>Kp+PP|1.5
+ 9 Kp+PP>Kp_PP|0.0929902
+ 10 Kp_PP>Kp+PP|1.73
+ 11 Kp_PP>K+PP|15
+
+
+.. code:: ipython2
+
+ from ecell4.gillespie import GillespieWorld as world_type, GillespieSimulator as simulator_type
+ # from ecell4.ode import ODEWorld as world_type, ODESimulator as simulator_type
+
+ w = world_type(Real3(1, 1, 1))
+ # w.bind_to(m)
+ w.add_molecules(Species("K"), 120)
+ w.add_molecules(Species("KK"), 30)
+ w.add_molecules(Species("PP"), 30)
+ sim = simulator_type(m, w)
+
+.. code:: ipython2
+
+ obs = FixedIntervalNumberObserver(1.0, ["K", "K_KK", "Kp", "Kp_KK", "Kp_PP", "Kpp", "Kpp_PP"])
+ sim.run(60, [obs])
+
+.. code:: ipython2
+
+ %matplotlib inline
+ import matplotlib.pylab as plt
+ from numpy import array
+
+ data = array(obs.data()).T
+ plt.plot(data[0], data[1] + data[2], "r-", label="K")
+ plt.plot(data[0], data[3] + data[4] + data[5], "g--", label="Kp")
+ plt.plot(data[0], data[6] + data[7], "b:", label="Kpp")
+ plt.xlabel("Time")
+ plt.ylabel("Number Of Molecules")
+ plt.xlim(data[0][0], data[0][-1])
+ plt.legend(loc="best", shadow=True)
+ plt.show()
+
+
+
+.. image:: example3_files/example3_8_0.png
+
diff --git a/readthedocs/examples/example3_files/example3_8_0.png b/readthedocs/examples/example3_files/example3_8_0.png
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diff --git a/readthedocs/examples/example4.rst b/readthedocs/examples/example4.rst
new file mode 100644
index 0000000..01f9323
--- /dev/null
+++ b/readthedocs/examples/example4.rst
@@ -0,0 +1,288 @@
+
+Simple EGFR model
+=================
+
+- http://bionetgen.org/index.php/Simple\_EGFR\_model
+- M.L. Blinov, J.R. Faeder, B. Goldstein, W.S. Hlavacek, "A network
+ model of early events in epidermal growth factor receptor signaling
+ that accounts for combinatorial complexity.", Biosystems, 83(2-3),
+ 136-151, 2006.
+
+.. code:: ipython3
+
+ %matplotlib inline
+ from ecell4 import *
+
+.. code:: ipython3
+
+ NA = 6.02e23 # Avogadro's number (molecules/mol)
+ f = 1 # Fraction of the cell to simulate
+ Vo = f * 1.0e-10 # Extracellular volume=1/cell_density (L)
+ V = f * 3.0e-12 # Cytoplasmic volume (L)
+
+ EGF_init = 20 * 1e-9 * NA * Vo # Initial amount of ligand (20 nM) converted to copies per cell
+
+ # Initial amounts of cellular components (copies per cell)
+ EGFR_init = f * 1.8e5
+ Grb2_init = f * 1.5e5
+ Sos1_init = f * 6.2e4
+
+ # Rate constants
+ # Divide by NA*V to convert bimolecular rate constants
+ # from /M/sec to /(molecule/cell)/sec
+ kp1 = 9.0e7 / (NA * Vo) # ligand-monomer binding
+ km1 = 0.06 # ligand-monomer dissociation
+ kp2 = 1.0e7 / (NA * V) # aggregation of bound monomers
+ km2 = 0.1 # dissociation of bound monomers
+ kp3 = 0.5 # dimer transphosphorylation
+ km3 = 4.505 # dimer dephosphorylation
+ kp4 = 1.5e6 / (NA * V) # binding of Grb2 to receptor
+ km4 = 0.05 # dissociation of Grb2 from receptor
+ kp5 = 1.0e7 / (NA * V) # binding of Grb2 to Sos1
+ km5 = 0.06 # dissociation of Grb2 from Sos1
+ deg = 0.01 # degradation of receptor dimers
+
+.. code:: ipython3
+
+ with reaction_rules():
+ # R1: Ligand-receptor binding
+ EGFR(L, CR1) + EGF(R) == EGFR(L^1, CR1).EGF(R^1) | (kp1, km1)
+
+ # R2: Receptor-aggregation
+ EGFR(L^_, CR1) + EGFR(L^_, CR1) == EGFR(L^_,CR1^1).EGFR(L^_,CR1^1) | (kp2, km2)
+
+ # R3: Transphosphorylation of EGFR by RTK
+ EGFR(CR1^_, Y1068=U) > EGFR(CR1^_, Y1068=P) | kp3
+
+ # R4: Dephosphorylation
+ EGFR(Y1068=P) > EGFR(Y1068=U) | km3
+
+ # R5: Grb2 binding to pY1068
+ EGFR(Y1068=P) + Grb2(SH2) == EGFR(Y1068=P^1).Grb2(SH2^1) | (kp4, km4)
+
+ # R6: Grb2 binding to Sos1
+ Grb2(SH3) + Sos1(PxxP) == Grb2(SH3^1).Sos1(PxxP^1) | (kp5, km5)
+
+ # R7: Receptor dimer internalization/degradation
+ (EGF(R^1).EGF(R^2).EGFR(L^1,CR1^3).EGFR(L^2,CR1^3) > ~EmptySet | deg
+ | _policy(ReactionRule.STRICT | ReactionRule.DESTROY))
+
+ m = get_model(is_netfree=True, effective=True)
+
+.. code:: ipython3
+
+ y0 = {"EGF(R)": EGF_init, "EGFR(L, CR1, Y1068=U)": EGFR_init, "Grb2(SH2, SH3)": Grb2_init, "Sos1(PxxP)": Sos1_init}
+
+.. code:: ipython3
+
+ newm = m.expand([Species(serial) for serial in y0.keys()])
+
+.. code:: ipython3
+
+ print("{} species and {} reactions were generated.".format(len(newm.list_species()), len(newm.reaction_rules())))
+
+ for i, sp in enumerate(newm.list_species()):
+ print("{}: {}".format(i + 1, sp.serial()))
+
+ for i, rr in enumerate(newm.reaction_rules()):
+ print("{}: {}".format(i + 1, rr.as_string()))
+
+
+.. parsed-literal::
+
+ 22 species and 86 reactions were generated.
+ 1: EGF(R)
+ 2: EGF(R^1).EGFR(CR1,L^1,Y1068=P)
+ 3: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)
+ 4: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)
+ 5: EGF(R^1).EGFR(CR1,L^1,Y1068=U)
+ 6: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)
+ 7: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)
+ 8: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)
+ 9: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)
+ 10: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)
+ 11: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)
+ 12: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)
+ 13: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)
+ 14: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)
+ 15: EGF(R^1).EGFR(CR1^2,L^1,Y1068=U).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)
+ 16: EGFR(CR1,L,Y1068=P)
+ 17: EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3)
+ 18: EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3^2).Sos1(PxxP^2)
+ 19: EGFR(CR1,L,Y1068=U)
+ 20: Grb2(SH2,SH3)
+ 21: Grb2(SH2,SH3^1).Sos1(PxxP^1)
+ 22: Sos1(PxxP)
+ 1: EGF(R)+EGFR(CR1,L,Y1068=U)>EGF(R^1).EGFR(CR1,L^1,Y1068=U)|1.49502e-06
+ 2: Grb2(SH2,SH3)+Sos1(PxxP)>Grb2(SH2,SH3^1).Sos1(PxxP^1)|5.5371e-06
+ 3: EGF(R^1).EGFR(CR1,L^1,Y1068=U)>EGF(R)+EGFR(CR1,L,Y1068=U)|0.06
+ 4: EGF(R^1).EGFR(CR1,L^1,Y1068=U)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=U).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)|2.76855e-06
+ 5: Grb2(SH2,SH3^1).Sos1(PxxP^1)>Grb2(SH2,SH3)+Sos1(PxxP)|0.06
+ 6: EGF(R^1).EGFR(CR1^2,L^1,Y1068=U).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)>EGF(R^1).EGFR(CR1,L^1,Y1068=U)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)|0.1
+ 7: EGF(R^1).EGFR(CR1^2,L^1,Y1068=U).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)|1
+ 8: EGF(R^1).EGFR(CR1^2,L^1,Y1068=U).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)>|0.01
+ 9: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)|0.1
+ 10: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)|0.5
+ 11: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=U).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)|4.505
+ 12: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)+Grb2(SH2,SH3^1).Sos1(PxxP^1)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)|8.30565e-07
+ 13: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)+Grb2(SH2,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)|8.30565e-07
+ 14: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)>|0.01
+ 15: EGF(R^1).EGFR(CR1,L^1,Y1068=P)>EGF(R)+EGFR(CR1,L,Y1068=P)|0.06
+ 16: EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=P)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)|2.76855e-06
+ 17: EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)|5.5371e-06
+ 18: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=P)|0.1
+ 19: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)|0.1
+ 20: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)|0.1
+ 21: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)|0.5
+ 22: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)|0.5
+ 23: EGF(R^1).EGFR(CR1,L^1,Y1068=P)>EGF(R^1).EGFR(CR1,L^1,Y1068=U)|4.505
+ 24: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)|9.01
+ 25: EGF(R^1).EGFR(CR1,L^1,Y1068=P)+Grb2(SH2,SH3^1).Sos1(PxxP^1)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)|8.30565e-07
+ 26: EGF(R^1).EGFR(CR1,L^1,Y1068=P)+Grb2(SH2,SH3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)|8.30565e-07
+ 27: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)+Grb2(SH2,SH3^1).Sos1(PxxP^1)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)|1.66113e-06
+ 28: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)+Grb2(SH2,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)|1.66113e-06
+ 29: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)+Grb2(SH2,SH3^1).Sos1(PxxP^1)|0.05
+ 30: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=U).EGF(R^3)+Grb2(SH2,SH3)|0.05
+ 31: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)+Sos1(PxxP)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)|5.5371e-06
+ 32: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)+Sos1(PxxP)|0.06
+ 33: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)>|0.01
+ 34: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)>|0.01
+ 35: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)>|0.01
+ 36: EGF(R)+EGFR(CR1,L,Y1068=P)>EGF(R^1).EGFR(CR1,L^1,Y1068=P)|1.49502e-06
+ 37: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)>EGF(R)+EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3^2).Sos1(PxxP^2)|0.06
+ 38: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)>EGF(R)+EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3)|0.06
+ 39: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)|2.76855e-06
+ 40: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)|5.5371e-06
+ 41: EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)|5.5371e-06
+ 42: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)|5.5371e-06
+ 43: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)|2.76855e-06
+ 44: EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)|5.5371e-06
+ 45: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+EGF(R^1).EGFR(CR1,L^1,Y1068=U)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)|5.5371e-06
+ 46: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)|0.1
+ 47: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)|0.1
+ 48: EGFR(CR1,L,Y1068=P)>EGFR(CR1,L,Y1068=U)|4.505
+ 49: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3^5).Sos1(PxxP^5)|4.505
+ 50: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=U).EGF(R^4).Grb2(SH2^3,SH3)|4.505
+ 51: EGFR(CR1,L,Y1068=P)+Grb2(SH2,SH3^1).Sos1(PxxP^1)>EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3^2).Sos1(PxxP^2)|8.30565e-07
+ 52: EGFR(CR1,L,Y1068=P)+Grb2(SH2,SH3)>EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3)|8.30565e-07
+ 53: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)+Grb2(SH2,SH3^1).Sos1(PxxP^1)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)|8.30565e-07
+ 54: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)+Grb2(SH2,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)|8.30565e-07
+ 55: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)+Grb2(SH2,SH3^1).Sos1(PxxP^1)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)|8.30565e-07
+ 56: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)+Grb2(SH2,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)|8.30565e-07
+ 57: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P)+Grb2(SH2,SH3^1).Sos1(PxxP^1)|0.05
+ 58: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P)+Grb2(SH2,SH3)|0.05
+ 59: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)+Grb2(SH2,SH3^1).Sos1(PxxP^1)|0.05
+ 60: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P).EGF(R^3)+Grb2(SH2,SH3)|0.05
+ 61: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+Sos1(PxxP)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)|5.5371e-06
+ 62: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)+Sos1(PxxP)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)|5.5371e-06
+ 63: EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+Sos1(PxxP)|0.06
+ 64: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)+Sos1(PxxP)|0.06
+ 65: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)>|0.01
+ 66: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)>|0.01
+ 67: EGF(R)+EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3^2).Sos1(PxxP^2)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)|1.49502e-06
+ 68: EGF(R)+EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)|1.49502e-06
+ 69: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)|0.1
+ 70: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3^3).Sos1(PxxP^3)|0.1
+ 71: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)>EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)+EGF(R^1).EGFR(CR1,L^1,Y1068=P^2).Grb2(SH2^2,SH3)|0.1
+ 72: EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3^2).Sos1(PxxP^2)>EGFR(CR1,L,Y1068=P)+Grb2(SH2,SH3^1).Sos1(PxxP^1)|0.05
+ 73: EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3)>EGFR(CR1,L,Y1068=P)+Grb2(SH2,SH3)|0.05
+ 74: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)+Grb2(SH2,SH3^1).Sos1(PxxP^1)|0.1
+ 75: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)+Grb2(SH2,SH3^1).Sos1(PxxP^1)|0.05
+ 76: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3^5).Sos1(PxxP^5)+Grb2(SH2,SH3)|0.05
+ 77: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P).EGFR(CR1^2,L^3,Y1068=P^4).EGF(R^3).Grb2(SH2^4,SH3)+Grb2(SH2,SH3)|0.1
+ 78: EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3)+Sos1(PxxP)>EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3^2).Sos1(PxxP^2)|5.5371e-06
+ 79: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)+Sos1(PxxP)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)|5.5371e-06
+ 80: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)+Sos1(PxxP)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)|1.10742e-05
+ 81: EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3^2).Sos1(PxxP^2)>EGFR(CR1,L,Y1068=P^1).Grb2(SH2^1,SH3)+Sos1(PxxP)|0.06
+ 82: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)+Sos1(PxxP)|0.12
+ 83: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)>EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)+Sos1(PxxP)|0.06
+ 84: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3^6).Sos1(PxxP^6).Grb2(SH2^3,SH3^7).Sos1(PxxP^7)>|0.01
+ 85: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3^6).Sos1(PxxP^6)>|0.01
+ 86: EGF(R^1).EGFR(CR1^2,L^1,Y1068=P^3).EGFR(CR1^2,L^4,Y1068=P^5).EGF(R^4).Grb2(SH2^5,SH3).Grb2(SH2^3,SH3)>|0.01
+
+
+.. code:: ipython3
+
+ species_list = ["EGFR",
+ "EGF(R)",
+ "EGFR(CR1^_)",
+ "EGFR(Y1068=P^_0)",
+ "Grb2(SH2, SH3^1).Sos1(PxxP^1)",
+ "EGFR(Y1068^1).Grb2(SH2^1, SH3^2).Sos1(PxxP^2)"]
+ run_simulation(120, model=newm, y0=y0, species_list=species_list,
+ opt_kwargs={'interactive': True, 'to_png': True})
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Nyaplot: [
+ 'https://rawgit.com/domitry/Nyaplotjs/master/release/nyaplot',
+ 'custom/nyaplot'
+ ],
+ svg2png: 'https://cdn.rawgit.com/domitry/svg2png/850731291ef598b201687ed5b1e215df248d8aeb/src/main'
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Nyaplot: {
+ deps: ['THREE'],
+ exports: 'Nyaplot'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["svg2png", "Nyaplot"], function(util){
+ console.log("Begin rendering...");
+ var models = {"panes": [{"diagrams": [{"options": {"title": "EGF(R)", "color": "#a6cee3", "x": "x", "y": "y1", "stroke_width": 2}, "data": "data1", "type": "line"}, {"options": {"title": "EGFR", "color": "#1f78b4", "x": "x", "y": "y2", "stroke_width": 2}, "data": "data1", "type": "line"}, {"options": {"title": "EGFR(CR1^_)", "color": "#b2df8a", "x": "x", "y": "y3", "stroke_width": 2}, "data": "data1", "type": "line"}, {"options": {"title": "EGFR(Y1068=P^_0)", "color": "#33a0 [...]
+ Nyaplot.core.parse(models, '#vizd1ad5439-c7f4-45d6-a065-64802caea557');
+
+ var div = d3.select('#vizd1ad5439-c7f4-45d6-a065-64802caea557');
+ var svg = div.select('svg');
+
+ if(true){
+ util.svg2uri(svg)
+ .then(function(uri){
+ svg.remove();
+ div
+ .append("img")
+ .attr("src", uri);
+ });
+ }
+
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="vizd1ad5439-c7f4-45d6-a065-64802caea557"></div>
+ </body>
+ </html>
+
diff --git a/readthedocs/examples/example5.rst b/readthedocs/examples/example5.rst
new file mode 100644
index 0000000..786730f
--- /dev/null
+++ b/readthedocs/examples/example5.rst
@@ -0,0 +1,45 @@
+
+A Simple Model of the Glycolysis of Human Erythrocytes
+======================================================
+
+This is a model for the glycolysis of human erythrocytes which takes
+into account ATP-synthesis and -consumption. This model is based on the
+model introduced in the following publication.
+
+- Rapoport, T.A. and Heinrich, R. (1975) "Mathematical analysis of
+ multienzyme systems. I. Modelling of the glycolysis of human
+ erythrocytes.", Biosystems., 7, 1, 120-129.
+- Heinrich, R. and Rapoport, T.A. (1975) "Mathematical analysis of
+ multienzyme systems. II. Steady state and transient control.",
+ Biosystems., 7, 1, 130-136.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+ util.decorator.ENABLE_RATELAW = True
+
+.. code:: ipython2
+
+ with reaction_rules():
+ 2 * ATP > 2 * A13P2G + 2 * ADP | (3.2 * ATP / (1.0 + (ATP / 1.0) ** 4.0))
+ A13P2G > A23P2G | 1500
+ A23P2G > PEP | 0.15
+ A13P2G + ADP > PEP + ATP | 1.57e+4
+ PEP + ADP > ATP | 559
+ AMP + ATP > 2 * ADP | (1.0 * (AMP * ATP - 2.0 * ADP * ADP))
+ ATP > ADP | 1.46
+
+.. code:: ipython2
+
+ y0 = {"A13P2G": 0.0005082, "A23P2G": 5.0834, "PEP": 0.020502,
+ "AMP": 0.080139, "ADP": 0.2190, "ATP": 1.196867}
+
+.. code:: ipython2
+
+ run_simulation(100, y0=y0)
+
+
+
+.. image:: example5_files/example5_4_0.png
+
diff --git a/readthedocs/examples/example5_files/example5_4_0.png b/readthedocs/examples/example5_files/example5_4_0.png
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diff --git a/readthedocs/examples/example6.rst b/readthedocs/examples/example6.rst
new file mode 100644
index 0000000..10b33bf
--- /dev/null
+++ b/readthedocs/examples/example6.rst
@@ -0,0 +1,124 @@
+
+Hodgkin-Huxley Model
+====================
+
+- A.L. Hodgkin, A.F. Huxley, "A quantitative description of membrane
+ current and its application to conduction and excitation in nerve",
+ J. Physiol., 117, 500-544, 1952.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ import numpy as np
+ from ecell4 import *
+
+.. code:: ipython2
+
+ Q10 = 3.0
+ GNa = 120.0 # mS/cm^2
+ GK = 36.0 # mS/cm^2
+ gL = 0.3 # mS/cm^2
+ EL = -64.387 # mV
+ ENa = 40.0 # mV
+ EK = -87.0 # mV
+ Cm = 1.0 # uF/cm^2
+
+ T = 6.3 # degrees C
+ Iext = 10.0 # nA
+
+ with reaction_rules():
+ Q = Q10 ** ((T - 6.3) / 10)
+
+ alpha_m = -0.1 * (Vm + 50) / (exp(-(Vm + 50) / 10) - 1)
+ beta_m = 4 * exp(-(Vm + 75) / 18)
+ ~m > m | Q * (alpha_m * (1 - m) - beta_m * m)
+
+ alpha_h = 0.07 * exp(-(Vm + 75) / 20)
+ beta_h = 1.0 / (exp(-(Vm + 45) / 10) + 1)
+ ~h > h | Q * (alpha_h * (1 - h) - beta_h * h)
+
+ alpha_n = -0.01 * (Vm + 65) / (exp(-(Vm + 65) / 10) - 1)
+ beta_n = 0.125 * exp(-(Vm + 75) / 80)
+ ~n > n | Q * (alpha_n * (1 - n) - beta_n * n)
+
+ gNa = (m ** 3) * h * GNa
+ INa = gNa * (Vm - ENa)
+ gK = (n ** 4) * GK
+ IK = gK * (Vm - EK)
+ IL = gL * (Vm - EL)
+ ~Vm > Vm | (Iext - (IL + INa + IK)) / Cm
+
+ hhm = get_model()
+
+.. code:: ipython2
+
+ for rr in hhm.reaction_rules():
+ print(rr.as_string())
+
+
+.. parsed-literal::
+
+ Vm>m+Vm|(1.0*((((-0.1*(Vm+50))/(exp((-(Vm+50)/10))-1))*(1-m))-(4*exp((-(Vm+75)/18))*m)))
+ Vm>h+Vm|(1.0*((0.07*exp((-(Vm+75)/20))*(1-h))-((1.0/(exp((-(Vm+45)/10))+1))*h)))
+ Vm>n+Vm|(1.0*((((-0.01*(Vm+65))/(exp((-(Vm+65)/10))-1))*(1-n))-(0.125*exp((-(Vm+75)/80))*n)))
+ m+h+n>Vm+m+h+n|((10.0-((0.3*(Vm--64.387))+(pow(m,3)*h*120.0*(Vm-40.0))+(pow(n,4)*36.0*(Vm--87.0))))/1.0)
+
+
+.. code:: ipython2
+
+ run_simulation(np.linspace(0, 100, 1001), model=hhm, y0={'Vm': -75}, species_list=['Vm'])
+
+
+
+.. image:: example6_files/example6_4_0.png
+
+
+FitzHugh–Nagumo Model
+=====================
+
+- R. FitzHugh, "Mathematical models of threshold phenomena in the nerve
+ membrane.", Bull. Math. Biophysics, 17:257—278, 1955.
+
+.. code:: ipython2
+
+ a = 0.7
+ b = 0.8
+ c = 12.5
+ Iext = 0.5
+
+ with reaction_rules():
+ ~u > u | -v + u - (u ** 3) / 3 + Iext
+ ~v > v | (u - b * v + a) / c
+
+ fnm = get_model()
+
+.. code:: ipython2
+
+ for rr in fnm.reaction_rules():
+ print(rr.as_string())
+
+
+.. parsed-literal::
+
+ v>u+v|(((-v+u)-(pow(u,3)/3))+0.5)
+ u>v+u|(((u-(0.8*v))+0.7)/12.5)
+
+
+.. code:: ipython2
+
+ run_simulation(np.linspace(0, 200, 501), model=fnm)
+
+
+
+.. image:: example6_files/example6_8_0.png
+
+
+.. code:: ipython2
+
+ run_simulation(np.linspace(0, 200, 501), model=fnm, # return_type='nyaplot',
+ opt_kwargs={'x': 'u', 'y': ['v']})
+
+
+
+.. image:: example6_files/example6_9_0.png
+
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diff --git a/readthedocs/examples/example7.rst b/readthedocs/examples/example7.rst
new file mode 100644
index 0000000..a0ff1ac
--- /dev/null
+++ b/readthedocs/examples/example7.rst
@@ -0,0 +1,63040 @@
+
+Lotka-Volterra 2D
+=================
+
+The Original Model in Ordinary Differential Equations
+-----------------------------------------------------
+
+.. code:: ipython3
+
+ %matplotlib inline
+ from ecell4 import *
+
+.. code:: ipython3
+
+ alpha = 1
+
+ with reaction_rules():
+ ~u > u | u * (1 - v)
+ ~v > v | alpha * v * (u - 1)
+
+ m = get_model()
+
+.. code:: ipython3
+
+ run_simulation(15, {'u': 1.25, 'v': 0.66}, model=m)
+
+
+
+.. image:: example7_files/example7_4_0.png
+
+
+The Modified Model Decomposed into Elementary Reactions
+-------------------------------------------------------
+
+.. code:: ipython3
+
+ alpha = 1
+
+ with species_attributes():
+ u | {'D': '0.1'}
+ v | {'D': '0.1'}
+
+ with reaction_rules():
+ u > u + u | 1.0
+ u + v > v | 1.0
+
+ u + v > u + v2 | alpha
+ v2 > v + v | alpha * 10000.0
+ v > ~v | alpha
+
+ m = get_model()
+
+.. code:: ipython3
+
+ run_simulation(40, {'u': 1.25 * 1600, 'v': 0.66 * 1600}, volume=1600, model=m)
+
+
+
+.. image:: example7_files/example7_7_0.png
+
+
+.. code:: ipython3
+
+ run_simulation(40, {'u': 1.25 * 1600, 'v': 0.66 * 1600}, volume=1600, model=m, solver='gillespie')
+
+
+
+.. image:: example7_files/example7_8_0.png
+
+
+A Lotka-Volterra-like Model in 2D
+---------------------------------
+
+.. code:: ipython3
+
+ rng = GSLRandomNumberGenerator()
+ rng.seed(0)
+
+.. code:: ipython3
+
+ w = meso.MesoscopicWorld(Real3(40, 40, 1), Integer3(160, 160, 1), rng)
+ w.bind_to(m)
+
+.. code:: ipython3
+
+ V = w.volume()
+ print(V)
+
+
+.. parsed-literal::
+
+ 1600.0
+
+
+.. code:: ipython3
+
+ w.add_molecules(Species("u"), int(1.25 * V))
+ w.add_molecules(Species("v"), int(0.66 * V))
+
+.. code:: ipython3
+
+ sim = meso.MesoscopicSimulator(w)
+ obs1 = FixedIntervalNumberObserver(0.1, ('u', 'v', 'v2'))
+ obs2 = FixedIntervalHDF5Observer(2, "test%03d.h5")
+
+.. code:: ipython3
+
+ sim.run(100, (obs1, obs2))
+
+.. code:: ipython3
+
+ viz.plot_number_observer(obs1)
+
+
+
+.. image:: example7_files/example7_16_0.png
+
+
+.. code:: ipython3
+
+ viz.plot_world(w, radius=0.2)
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://cdn.rawgit.com/domitry/elegans/15e85b0dafdb6f09181c1ee2f0c47218f6fd698d/release/elegans.min',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"options": {"world_width": 350, "save_image": true, "autorange": false, "grid": true, "range": {"y": [0.0, 40.0], "z": [-19.5, 20.5], "x": [0.0, 40.0]}, "world_height": 350}, "plots": [{"options": {"color": "#a6cee3", "name": "u", "size": 0.15000000000000002}, "data": {"y": [22.01570423413068, 13.224675867531914, 39.88337114040041, 5.6622179767582566, 3.866738061013166, 1.4582246770733036, 23.934528621961363, 1.2442705989815295, 21.169241612427868, 22.854223291680682, [...]
+ // Elegans.Embed.parse("#"+"viz3e3e70f0-34f5-4578-9260-2acabd2ec096",model).render();
+ var stage = Elegans.Embed.parse("#"+"viz3e3e70f0-34f5-4578-9260-2acabd2ec096",model);
+ stage.world.camera.position.set(-22, 23, 32);
+ stage.world.camera.rotation.set(-0.6, 0.5, 0.6);
+ stage.render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz3e3e70f0-34f5-4578-9260-2acabd2ec096"></div>
+ </body>
+ </html>
+
+
+.. code:: ipython3
+
+ viz.plot_movie_with_attractive_mpl(
+ obs2, linewidth=0, noaxis=True, figsize=6, whratio=1.4,
+ angle=(-90, 90, 6), bitrate='10M')
+
+
+
+.. raw:: html
+
+ <video controls>
+ <source src="data:video/x-webm;base64,GkXfowEAAAAAAAAfQoaBAUL3gQFC8oEEQvOBCEKChHdlYm1Ch4ECQoWBAhhTgGcBAAAAADalhRFN
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+ AX3wgQM=
+ " type="video/webm">
+ Your browser does not support the video tag.
+ </video>
+
+
+.. code:: ipython3
+
+ # from zipfile import ZipFile
+ # with ZipFile('test.zip', 'w') as myzip:
+ # for i in range(obs2.num_steps()):
+ # myzip.write('test{:03d}.h5'.format(i))
diff --git a/readthedocs/examples/example7_files/example7_16_0.png b/readthedocs/examples/example7_files/example7_16_0.png
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diff --git a/readthedocs/examples/example7_files/example7_8_0.png b/readthedocs/examples/example7_files/example7_8_0.png
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diff --git a/readthedocs/examples/example8.rst b/readthedocs/examples/example8.rst
new file mode 100644
index 0000000..048d7d1
--- /dev/null
+++ b/readthedocs/examples/example8.rst
@@ -0,0 +1,20748 @@
+
+MinDE System with Mesoscopic Simulator
+======================================
+
+Fange D, Elf J (2006) Noise-Induced Min Phenotypes in E. coli. PLoS
+Comput Biol 2(6): e80. doi:10.1371/journal.pcbi.0020080
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+Declaring ``Species`` and ``ReactionRule``\ s:
+
+.. code:: ipython2
+
+ with species_attributes():
+ D | DE | {"D": "0.01", "location": "M"}
+ D_ADP | D_ATP | E | {"D": "2.5", "location": "C"}
+
+ with reaction_rules():
+ D_ATP + M > D | 0.0125
+ D_ATP + D > D + D | 9e+6 * (1e+15 / N_A)
+ D + E > DE | 5.58e+7 * (1e+15 / N_A)
+ DE > D_ADP + E | 0.7
+ D_ADP > D_ATP | 0.5
+
+ m = get_model()
+
+Make a ``World``. The second argument, ``0.05``, means its subvolume
+length:
+
+.. code:: ipython2
+
+ w = meso.MesoscopicWorld(Real3(4.6, 1.1, 1.1), 0.05)
+ w.bind_to(m)
+
+Make a structures. ``Species`` ``C`` is for cytoplasm, and ``M`` is for
+membrane:
+
+.. code:: ipython2
+
+ rod = Rod(3.5, 0.55, w.edge_lengths() * 0.5)
+ w.add_structure(Species("C"), rod)
+ w.add_structure(Species("M"), rod.surface())
+
+Throw-in molecules:
+
+.. code:: ipython2
+
+ w.add_molecules(Species("D_ATP"), 2001)
+ w.add_molecules(Species("D_ADP"), 2001)
+ w.add_molecules(Species("E"), 1040)
+
+Run a simulation for 120 seconds. Two ``Observer``\ s below are for
+logging. ``obs1`` logs only the number of molecules, and ``obs2`` does a
+whole state of the ``World``.
+
+.. code:: ipython2
+
+ sim = meso.MesoscopicSimulator(w)
+ obs1 = FixedIntervalNumberObserver(0.1, [sp.serial() for sp in m.list_species()])
+ obs2 = FixedIntervalHDF5Observer(1.0, 'minde%03d.h5')
+
+.. code:: ipython2
+
+ from ecell4.util.progressbar import progressbar
+
+.. code:: ipython2
+
+ duration = 120
+ progressbar(sim, timeout=1).run(duration, (obs1, obs2))
+
+
+.. parsed-literal::
+
+ [############################] 100.0% Elapsed: 00:30:18 ETA: 00:00:00
+
+
+Visualize the final state of the ``World``:
+
+.. code:: ipython2
+
+ viz.plot_world(w, radius=0.01, species_list=('D', 'DE'))
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://cdn.rawgit.com/domitry/elegans/15e85b0dafdb6f09181c1ee2f0c47218f6fd698d/release/elegans.min',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"options": {"save_image": true, "range": {"y": [-1.7499999999999998, 2.8499999999999996], "z": [-1.7499999999999998, 2.8499999999999996], "x": [0.0, 4.6]}, "grid": true, "world_width": 350, "autorange": false, "world_height": 350}, "plots": [{"type": "Particles", "options": {"name": "D", "color": "#a6cee3", "size": 0.06521739130434784}, "data": {"y": [0.4954793289769441, 1.0818914355360905, 0.007984977890737354, 1.0814392077620143, 0.2278120046714321, 0.660149050957988 [...]
+ // Elegans.Embed.parse("#"+"viz4100be8c-7e87-45cb-a0cf-532ce316ddbe",model).render();
+ var stage = Elegans.Embed.parse("#"+"viz4100be8c-7e87-45cb-a0cf-532ce316ddbe",model);
+ stage.world.camera.position.set(-22, 23, 32);
+ stage.world.camera.rotation.set(-0.6, 0.5, 0.6);
+ stage.render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz4100be8c-7e87-45cb-a0cf-532ce316ddbe"></div>
+ </body>
+ </html>
+
+
+Plot a time course of the number of molecules:
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs1)
+
+
+
+.. image:: example8_files/example8_18_0.png
+
+
+.. code:: ipython2
+
+ viz.plot_movie_with_matplotlib(obs2, species_list=('D', 'DE'))
+
+
+
+.. raw:: html
+
+ <video controls>
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+
+
diff --git a/readthedocs/examples/example8_files/example8_18_0.png b/readthedocs/examples/example8_files/example8_18_0.png
new file mode 100644
index 0000000..d39ecb9
Binary files /dev/null and b/readthedocs/examples/example8_files/example8_18_0.png differ
diff --git a/readthedocs/examples/example9.rst b/readthedocs/examples/example9.rst
new file mode 100644
index 0000000..65d16a5
--- /dev/null
+++ b/readthedocs/examples/example9.rst
@@ -0,0 +1,36038 @@
+
+MinDE System with Spatiocyte Simulator
+======================================
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+Declaring Species and ReactionRules:
+
+.. code:: ipython2
+
+ with species_attributes():
+ cytoplasm | {'radius': '1e-8', 'D': '0'}
+ MinDatp | MinDadp | {'radius': '1e-8', 'D': '16e-12', 'location': 'cytoplasm'}
+ MinEE_C | {'radius': '1e-8', 'D': '10e-12', 'location': 'cytoplasm'}
+ membrane | {'radius': '1e-8', 'D': '0', 'location': 'cytoplasm'}
+ MinD | MinEE_M | MinDEE | MinDEED | {'radius': '1e-8', 'D': '0.02e-12', 'location': 'membrane'}
+
+ with reaction_rules():
+ membrane + MinDatp > MinD | 2.2e-8
+ MinD + MinDatp > MinD + MinD | 3e-20
+ MinD + MinEE_C > MinDEE | 5e-19
+ MinDEE > MinEE_M + MinDadp | 1
+ MinDadp > MinDatp | 5
+ MinDEE + MinD > MinDEED | 5e-15
+ MinDEED > MinDEE + MinDadp | 1
+ MinEE_M > MinEE_C | 0.83
+
+ m = get_model()
+
+Make a World.
+
+.. code:: ipython2
+
+ f = spatiocyte.SpatiocyteFactory(1e-8)
+ w = f.create_world(Real3(4.6e-6, 1.1e-6, 1.1e-6))
+ w.bind_to(m)
+
+Make a Structures.
+
+.. code:: ipython2
+
+ rod = Rod(3.5e-6, 0.51e-6, w.edge_lengths() * 0.5)
+ w.add_structure(Species('cytoplasm'), rod)
+ w.add_structure(Species('membrane'), rod.surface())
+
+
+
+
+.. parsed-literal::
+
+ 47500
+
+
+
+Throw-in molecules.
+
+.. code:: ipython2
+
+ w.add_molecules(Species('MinDadp'), 1300)
+ w.add_molecules(Species('MinDEE'), 700)
+
+Run a simulation for 240 seconds.
+
+.. code:: ipython2
+
+ sim = f.create_simulator(m, w)
+
+.. code:: ipython2
+
+ #from functools import reduce
+ #alpha = reduce(lambda x, y: min(x, sim.calculate_alpha(y)), m.reaction_rules())
+ #sim.set_alpha(alpha)
+
+.. code:: ipython2
+
+ from ecell4.util.progressbar import progressbar
+
+.. code:: ipython2
+
+ obs1 = FixedIntervalNumberObserver(0.1, ('MinDatp', 'MinDadp', 'MinEE_C', 'MinD', 'MinEE_M', 'MinDEE', 'MinDEED'))
+
+.. code:: ipython2
+
+ obs2 = FixedIntervalHDF5Observer(1.0, "minde%03d.h5")
+
+.. code:: ipython2
+
+ duration = 240
+
+.. code:: ipython2
+
+ progressbar(sim, timeout=1).run(duration, (obs1, obs2))
+
+
+.. parsed-literal::
+
+ [############################] 100.0% Elapsed: 00:40:46 ETA: 00:00:00
+
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs1)
+
+
+
+.. image:: example9_files/example9_18_0.png
+
+
+.. code:: ipython2
+
+ viz.plot_movie_with_matplotlib([spatiocyte.SpatiocyteWorld("minde%03d.h5" % i) for i in range(obs2.num_steps())], species_list=('MinD', 'MinEE_M', 'MinDEE', 'MinDEED'))
+
+
+
+.. raw:: html
+
+ <video controls>
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+ uCMb85L+JvxKBYVLXfi9IAD7gglgdaEBAAAAAAAAQ6YBAAAAAAAAOu6BAaW1MQYAARAwABgAGFgv
+ 9AAIgAQAAJii7IRVX5SLzDMSeYxya3HQUXZCKq/KReYZiTzGOTW1AAAcU7trAQAAAAAAACS7j7OB
+ ALeK94EB8YIBffCBA7uRs4JQALeL94EB8YMRpu7wgQQ=
+ " type="video/webm">
+ Your browser does not support the video tag.
+ </video>
+
+
+.. code:: ipython2
+
+ viz.plot_world(spatiocyte.SpatiocyteWorld("minde240.h5"), species_list=('MinD', 'MinEE_M', 'MinDEE', 'MinDEED'))
+
+
+
+.. raw:: html
+
+ <html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://d3js.org/d3.v3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://cdn.rawgit.com/domitry/elegans/15e85b0dafdb6f09181c1ee2f0c47218f6fd698d/release/elegans.min',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"options": {"save_image": true, "world_width": 350, "range": {"z": [-1.75e-06, 2.85e-06], "y": [-1.75e-06, 2.85e-06], "x": [0.0, 4.6e-06]}, "grid": true, "world_height": 350, "autorange": false}, "plots": [{"options": {"color": "#a6cee3", "size": 0.06521739130434782, "name": "MinD"}, "data": {"z": [9e-08, 1.5e-07, 1.4e-07, 5.2e-07, 3.8e-07, 1.2000000000000002e-07, 1e-07, 1.8e-07, 9.7e-07, 2.8e-07, 2.1e-07, 3.5e-07, 4e-07, 4e-07, 2.7e-07, 3.1e-07, 6.6e-07, 4.4e-07, 6.5e [...]
+ // Elegans.Embed.parse("#"+"vizea62f03b-780e-43ec-9adb-470fe2446cac",model).render();
+ var stage = Elegans.Embed.parse("#"+"vizea62f03b-780e-43ec-9adb-470fe2446cac",model);
+ stage.world.camera.position.set(-22, 23, 32);
+ stage.world.camera.rotation.set(-0.6, 0.5, 0.6);
+ stage.render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="vizea62f03b-780e-43ec-9adb-470fe2446cac"></div>
+ </body>
+ </html>
+
+
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diff --git a/readthedocs/index.rst b/readthedocs/index.rst
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--- /dev/null
+++ b/readthedocs/index.rst
@@ -0,0 +1,67 @@
+.. image:: ./images/ecell-logo-with-title.png
+
+E-Cell System version 4 API reference
+=================================================
+
+E-Cell System is a software platform for modeling, simulation and
+analysis of complex, heterogeneous and multi-scale systems like the
+cell.
+
+E-Cell4 is a free and open-source software licensed under the GNU
+General Public License version 2.
+The source code is available on
+`GitHub <https://github.com/ecell/ecell4>`__.
+
+Please refer to https://github.com/ecell/ecell4 for information about **installation instructions**.
+
+Tutorials
+---------
+
+.. toctree::
+ :glob:
+
+ tutorials/tutorial1
+ tutorials/tutorial2
+ tutorials/tutorial3
+ tutorials/tutorial4
+ tutorials/tutorial5
+ tutorials/tutorial6
+ tutorials/tutorial7
+ tutorials/tutorial8
+ tutorials/tutorial9
+ tutorials/tutorial10
+
+Examples
+--------
+
+.. toctree::
+ :glob:
+
+ examples/example1
+ examples/example2
+ examples/example3
+ examples/example4
+ examples/example5
+ examples/example6
+ examples/example7
+ examples/example8
+ examples/example9
+ examples/example10
+ examples/example11
+
+API
+---
+
+.. toctree::
+ :glob:
+
+ api/core
+ api/gillespie
+ api/ode
+ api/meso
+ api/spatiocyte
+ api/bd
+ api/egfrd
+ api/util
+ api/util.viz
+ api/util.decorator
diff --git a/readthedocs/installation.md b/readthedocs/installation.md
new file mode 100644
index 0000000..f85525f
--- /dev/null
+++ b/readthedocs/installation.md
@@ -0,0 +1,170 @@
+Installation and usage
+======================
+
+- [Installation](#installation)
+ - [Requirements](#requirements)
+ - [Windows](#windows)
+ - [Mac Linux](#mac-linux)
+
+- [How to try E-Cell4 examples](#how-to-try-e-cell4-examples)
+
+- [Simple examples](#simple-examples)
+ - [A reversible binding reaction](#a-reversible-binding-reaction)
+ - [Particle tracking on a spherical surface](#particle-tracking-on-a-spherical-surface)
+
+- [Docker container for E-Cell4](#docker-container-for-e-cell4)
+
+Installation
+------------
+
+### Requirements
+
+#### Minimum requirements
+- Python or **32bit** Miniconda for Windows (2.7 and 3.4, 3.5 both major versions are supported [3.4 is only supported on Linux])
+- pip (8.1 and later)
+- hdf5 (required only on **Windows**. works only for **version 1.8.16**)
+
+#### Optional requirements
+We strongly recommend that you run E-Cell4 with [Jupyter Notebook](http://jupyter.org/).
+And some E-Cell4 functions (for visualization, datastore) optionaly depend on
+- matplotlib (**1.5.1** and later)
+- ffmpeg
+- pandas
+
+### Windows
+
+Please use **32bit** [Miniconda](http://conda.pydata.org/miniconda.html), even if you use 64bit Windows.
+We have NOT supported 64bit Python yet.
+
+- Install **32bit** Miniconda for Windows from http://conda.pydata.org/miniconda.html
+- Run the follwing commands on command prompt
+- (**Important**) E-Cell4 for Windows works only for hdf5 version **1.8.16**. Please check the version of hdf5, even if you installed hdf5 before with conda.
+
+ ```shell
+ conda install hdf5 notebook matplotlib
+ pip install ecell
+ ```
+
+Although Jupyter Notebook is optional, we strongly recommend that you run E-Cell4 with jupyter.
+If you use animated visualization with E-Cell4, please install [ffmpeg windows build](http://ffmpeg.zeranoe.com/builds/) and add its path to your **USER** PATH enviromental variable.
+
+### Mac Linux
+
+We recommend that you install [Miniconda](http://conda.pydata.org/miniconda.html) to manage Python packages.
+After installing Miniconda, run the following commands in your terminal.
+
+```shell
+# After installing Miniconda2 or Miniconda3 (Here we assume that you installed Miniconda2).
+~/miniconda2/bin/conda install matplotlib jupyter
+
+# Download E-Cell4 whl file for your Python version from https://github.com/ecell/ecell4/releases before running this command.
+~/miniconda2/bin/pip install ecell
+
+# If you want animation support, install ffmpeg with homebrew
+brew install ffmpeg
+# or if you use Ubuntu Linux
+# apt install ffmpeg
+```
+
+How to try E-Cell4 examples
+---------------------------
+Here we download example notebooks from https://github.com/ecell/ecell4-notebooks and open it with Jupyter Notebook.
+
+### Windows
+Open powershell and run these commands.
+Here we assume that you installed Miniconda(Python2.7) to C:¥Miniconda2
+
+```shell
+cd C:¥Miniconda2¥Scripts
+wget https://github.com/ecell/ecell4-notebooks/archive/master.zip -OutFile master.zip
+Expand-Archive master.zip
+.¥jupyter-notebook.exe .¥master¥ecell4-notebooks-master¥
+```
+
+### Mac Linux
+Here we assume that you installed Miniconda(Python2.7) to ~/miniconda2
+
+```shell
+wget https://github.com/ecell/ecell4-notebooks/archive/master.zip
+unzip master.zip
+cd ecell4-notebooks-master
+~/miniconda2/bin/jupyter-notebook
+```
+
+Simple examples
+---------------
+
+Here are two extremely simple examples, See http://ecell4.readthedocs.org for more details on running E-Cell4.
+
+```
+Python 2.7.6 (default, Mar 22 2014, 22:59:56)
+[GCC 4.8.2] on linux2
+Type "help", "copyright", "credits" or "license" for more information.
+>>> from ecell4.core import *
+>>> sp = Species("B.A.C")
+>>> print sp.serial()
+A.B.C
+>>>
+```
+
+### A reversible binding reaction
+
+```python
+%matplotlib inline
+import numpy
+from ecell4 import *
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+y = run_simulation(
+ numpy.linspace(0, 10, 100), {'A': 60, 'B': 60}, solver='ode')
+```
+
+
+
+### Particle tracking on a spherical surface
+
+```python
+%matplotlib inline
+from ecell4 import *
+
+with species_attributes():
+ A | {'D': '1', 'location': 'M'}
+
+surface = Sphere(ones() * 0.5, 0.5).surface()
+obs = FixedIntervalTrajectoryObserver(1e-4)
+run_simulation(
+ 0.4, y0={'A': 10}, structures={'M': surface},
+ solver='spatiocyte', observers=obs, return_type=None)
+
+viz.plot_trajectory(obs, interactive=False)
+```
+
+
+
+Docker container for E-Cell4
+----------------------------
+
+You can pull E-Cell4 docker container with `docker pull ecell/ecell4`.
+
+After the following steps, you should see [Jupyter Notebook](http://jupyter.org/) up and running (and E-Cell4 tutorials) in your web browser.
+
+1. Install [Docker](https://www.docker.com/products/docker).
+2. Run Docker.
+3. Run the following commands
+
+ ```shell
+ docker pull ecell/ecell4
+ docker run -dP ecell/ecell4
+ ```
+
+4. Check which port is used by E-Cell4 docker with `docker ps` command.
+
+ ```shell
+ docker ps
+ CONTAINER ID IMAGE COMMAND CREATED STATUS PORTS NAMES
+ 82b90db240f5 ecell/ecell4 "/bin/sh -c 'jupyter-" 7 seconds ago Up 6 seconds 0.0.0.0:32768->8888/tcp clever_raman
+ ```
+
+5. Open the PORT in `docker ps` command with your web browser. In the case of the above example, you will open `0.0.0.0:32768`
diff --git a/readthedocs/old/Introduction.md b/readthedocs/old/Introduction.md
new file mode 100644
index 0000000..8644ce1
--- /dev/null
+++ b/readthedocs/old/Introduction.md
@@ -0,0 +1,293 @@
+
+# Introduction
+
+## E-Cell4 fundamental components
+There are three fundamental components to understand E-Cell4.
+That's **Model**, **World**, **Simulator**.
+These components describe concepts for the simulation.
+
+**Model** as its name suggests, describes the matter to simulate.
+**World** describes the state. For example, initial state or a state of a time-point.
+**Simulator** describes the solver and algorithm.
+
+These three components are independent, but **World** is often combined with **Simulator**. (the reason discussed below)
+
+## A basic model in E-Cell 4
+
+**Model** is composed of a variety of **Species** and **ReactionRule**s.
+
+**Species** describes the molecule entities (e.g. protein, compound) in the model. **Species** also has its attributes like molecule size.
+**ReactionRule** describes the interactions between the **Species** (e.g. association, dissociation).
+
+## Species
+
+We'll show you how to create **Species**.
+
+
+```python
+from ecell4 import *
+
+A = Species("A")
+B = Species("B")
+```
+
+each expression describes a **Species** named **A** or **B**.
+**A** describes not a specific molecule, but a type of molecule.
+#### Caution
+Species name(we call this **Serial**) has a number of naming rules,
+The naming requires attention to use special symbol (e.g. parenthesis **()**, dot **.**, underbar **_**, numbers, and space.
+
+<hr>
+
+You can add attributes to Species,
+
+
+```python
+A = Species("A")
+A.set_attribute("radius", "0.005")
+A.set_attribute("D", "1")
+A.set_attribute("location", "cytoplasm")
+```
+
+The 1st argument for **set_attribute** is the name of attribute.
+The 2nd argument is the value.
+Both have to be string.
+
+Radius, diffusion coefficient, location are frequently used, so there is a shortcut for this.
+
+
+```python
+A = Species("A", "0.005", "1", "cytoplasm") # XXX: serial, radius, D, location
+```
+
+When you want to inspect the **Species** attributes, please write as follows.
+
+
+```python
+print(A.serial()) # will return 'A'
+print(A.get_attribute("D")) # will return '1'
+```
+
+ A
+ 1
+
+
+## ReactionRule
+ReactionRule describes the transition of the molecule types from **Reactants** to **Products**. ReactionRule requires at least a kinetic rate attribute, this has to be number.
+
+
+```python
+rr = ReactionRule()
+rr.add_reactant(Species("A"))
+rr.add_product(Species("B"))
+rr.set_k(1.0)
+```
+
+Now you created a reaction from **A** to **B**. In this reaction definition, you don't need to assign values to **Species**.
+
+You can also create a binding reaction as follows
+
+
+```python
+rr = ReactionRule()
+rr.add_reactant(Species("A"))
+rr.add_reactant(Species("B"))
+rr.add_product(Species("C"))
+rr.set_k(1.0)
+```
+
+A Binding **A** and **B** creates **C**. There are utility functions for binding and unbinding **ReactionRule**s.
+
+
+```python
+rr1 = create_unimolecular_reaction_rule(Species("A"), Species("B"), 1.0)
+rr2 = create_binding_reaction_rule(Species("A"), Species("B"), Species("C"), 1.0)
+rr3 = create_binding_reaction_rule(Species("C"), Species("A"), Species("B"), 1.5)
+```
+
+When you want to inspect the **ReactionRule**, please use **as_string** function.
+
+
+```python
+print(rr3.as_string()) # will return 'C+A>B|1.5'
+```
+
+ C+A>B|1.5
+
+
+## NetworkModel
+
+Now you have created components for a **Model**, next we register these components on a **Model**.
+
+
+```python
+sp1 = Species("A", "0.005", "1")
+sp2 = Species("B", "0.005", "1")
+sp3 = Species("C", "0.01", "0.5")
+rr1 = create_binding_reaction_rule(Species("A"), Species(b"B"), Species("C"), 0.01)
+rr2 = create_unbinding_reaction_rule(Species("C"), Species("A"), Species("B"), 0.3)
+
+m = NetworkModel()
+m.add_species_attribute(sp1)
+m.add_species_attribute(sp2)
+m.add_species_attribute(sp3)
+m.add_reaction_rule(rr1)
+m.add_reaction_rule(rr2)
+
+```
+
+To add a **Species**, use **add_species_attribute**.
+To add a **ReactionRule**, use **add_reaction_rule**.
+Now you created a **Model** for simple association and dissociation.
+
+To inspect a **Model**, use **species_attributes**, **reaction_rules**, and **num_reaction_rules()**.
+
+
+```python
+print(m.species_attributes())
+print(m.reaction_rules())
+m.num_reaction_rules()
+
+# will return like:
+# [<ecell4.core.Species object at 0x7f36443bfa98>, <ecell4.core.Species object at 0x7f36443bfab0>, <ecell4.core.Species object at 0x7f36443bfac8>]
+# [<ecell4.core.ReactionRule object at 0x7f36443bfa98>, <ecell4.core.ReactionRule object at 0x7f36443bfab0>]
+# 2
+```
+
+ [<ecell4.core.Species object at 0x1165b3a68>, <ecell4.core.Species object at 0x1165b3ac8>, <ecell4.core.Species object at 0x1165b3ae0>]
+ [<ecell4.core.ReactionRule object at 0x1165b3a68>, <ecell4.core.ReactionRule object at 0x1165b3ac8>]
+
+
+
+
+
+ 2
+
+
+
+NetworkModel also contains Species attributes. These attributes are indispensable for particle and lattice simulations, but not necessarily needed for gillespie and ode.
+
+NetworkModel attributes a Species based on the registered Species.
+
+## A simple simulation with E-Cell4
+
+Yet we have not explained **World** and **Simulator**, we show you a simple simulation result.
+
+E-Cell4 has a utility function named **run_simulation** for simple demo.
+This function runs on an environment installed IPython Notebook and matplotlib.
+
+
+```python
+%matplotlib inline
+# XXX: 'm' is a NetworkModel, which is described in Model tutorial (http://nbviewer.ipython.org/github/ecell/ecell4/blob/develop/ipynb/Tutorials/ModelBasics.ipynb) .
+
+import numpy
+t = numpy.linspace(0, 10, 100) # [0.0, 0.1, 0.2, ..., 9.9, 10.0]
+y = run_simulation(t, {'C': 60}, volume=1.0, model=m)
+```
+
+
+
+
+
+**run_simulation** records the number of molecules for time **t** and plots the time-series simulation result.
+In this case, we recorded the simulation for 10 seconds per 0.1 second.
+The second argument is initial value. We started the simulation from the 60 **C** molecules.
+**volume** is the volume for this simulation, and we set a network model to **model**.
+
+You can also plot stochastic simulation result.
+
+
+```python
+y = run_simulation(t, {'C': 60}, volume=1.0, model=m, solver='gillespie')
+```
+
+
+
+
+
+You can simalate a model with different methods like this.
+E-Cell system completely separates the model and simulation methods.
+
+
+## Special model notation in E-Cell4
+
+We created **Species** and **ReactionRule**, then set them to **NetworkModel** and simulated it.
+But the model description is cumbersome even in simple association and dissociation.
+
+So E-Cell4 has shortcuts to describe this model.
+Here we show a shortcut about **ReactionRule**.
+Before using the shortcut, please remove the reactant Species **A** and **B** we created in global scope above.
+(You don't need to remove the product **C**)
+
+
+```python
+del A
+del B
+```
+
+
+```python
+with reaction_rules():
+ A + B > C | 0.01 # equivalent to create_binding_reaction_rule
+ C > A + B | 0.3 # equivalent to create_unbinding_reaction_rule
+
+m = get_model()
+```
+
+Please use **with** statement for E-Cell4 special notation.
+You can use special notation under this **with** scope.
+Please remember to write **()** after **reaction_rules**.
+
+The syntax speaks for itself. The number after separator **|** is kinetic constant.
+The syntax must be valid Python, so take care in using line breaks.
+
+If you do NOT `del A` and `del B`, `A + B` is expanded to `Species("A")` + `Species("B")`.
+This causes an error like `TypeError: unsupported operand type(s) for +: 'ecell4.core.Species' and 'ecell4.core.Species'`.
+Do not forget to `del A` and `del B` if you created **Species** **A** and **B** above.
+
+For reversible reaction, please use **==**
+
+
+```python
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+y = run_simulation(numpy.linspace(0, 10, 100), {'C': 60}, volume=1.0)
+```
+
+
+
+
+
+$$\frac{\mathrm{d[A]}}{\mathrm{d}t}=\frac{\mathrm{d[B]}}{\mathrm{d}t}=-0.01\mathrm{[A][B]}+0.3\mathrm{[C]}\\
+\frac{\mathrm{d[C]}}{\mathrm{d}t}=+0.01\mathrm{[A][B]}-0.3\mathrm{[C]}$$
+
+In reversible reaction, you need to set two kinetic constant after the separator.
+When you do NOT set the **model** to **run_simulation** function, **run_simulation** calls **get_model()** automatically. So in this case we skipped.
+
+## Notations about synthesis and degradation
+
+In the absence of left or right side of molecules like synthesis or degradation,
+you may write the model like
+
+
+```python
+with reaction_rules():
+ A > | 1.0 # XXX: will throw SyntaxError
+ > A | 1.0 # XXX: will throw SyntaxError
+```
+
+but this must return `SyntaxError: invalid syntax`
+
+For synthesis and degradation, please use special character `~`.
+`~` sets the following molecule stoichiometric coefficient 0.
+
+
+```python
+with reaction_rules():
+ A > ~A | 1.0 # XXX: create_degradation_reaction_rule
+ ~A > A | 1.0 # XXX: create_synthesis_reaction_rule
+```
+
+$$\frac{\mathrm{d[A]}}{\mathrm{d}t}=1.0-1.0\mathrm{[A]}$$
diff --git a/readthedocs/old/Meso.md b/readthedocs/old/Meso.md
new file mode 100644
index 0000000..05c34ec
--- /dev/null
+++ b/readthedocs/old/Meso.md
@@ -0,0 +1,419 @@
+
+# Meso
+
+## Space in E-Cell4
+
+We explained 3 fundamental elements (Model, World, Simulator) in E-Cell4. [Introduction](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb)
+
+We also showed a simple simulation with ODE and stochastic method (Gillespie).
+When we showed a simple simulation with ODE and Gillespie, we used the volume for **World**. [World and Simulator with ODE solver](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/WorldSimBasics.ipynb)
+
+What the space in E-Cell4 looks like?
+
+
+```python
+from ecell4 import *
+
+w1 = ode.ODEWorld(Real3(1, 1, 1))
+w2 = gillespie.GillespieWorld(Real3(1, 1, 1))
+```
+
+We created a cube size1 on a side for ODE and Gillespie.
+In this case the volume only matters, that is
+
+
+
+```python
+w3 = ode.ODEWorld(Real3(2, 0.5, 1)) # is almost equivalent to 'w1'
+w4 = gillespie.GillespieWorld(Real3(2, 2, 0.25)) # is almost equivalent to 'w2'
+```
+
+This returns the same results. Because the volume is same 1.
+
+This seems reasonable in homogeneous system, but the cell is NOT homogeneous.
+So we need to consider a space for molecular localization.
+
+You can use several types of space and simulation methods in E-Cell4.
+We show an example with spatial Gillespie method.
+
+
+## Spatial Gillespie method
+
+In E-Cell4, the Spatial Gillespie method is included in **meso** module
+Let's start with **run_simulation** like ODE.
+
+
+```python
+%matplotlib inline
+import numpy
+from ecell4 import *
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+y = run_simulation(numpy.linspace(0, 10, 100), {'C': 60}, solver='meso')
+```
+
+
+
+
+
+$$
+\frac{d\mathrm{C}}{dt}=0.01\frac{\mathrm{A}}{V}\frac{\mathrm{B}}{V}-0.3\frac{\mathrm{C}}{V}=0\\
+0.01\left(60-\mathrm{C}\right)^2=0.3\mathrm{C}\times V\\
+\mathrm{C}=30
+$$
+
+You will obtain almost the same result with ODE or Gillespie (may take longer time than ODE or Gillespie).
+This is not surprising because **meso** module is almost same with Gillespie unless you give additional spatial parameter.
+Next we will decompose **run_simulation**.
+
+
+
+```python
+from ecell4 import *
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+m = get_model()
+
+w = meso.MesoscopicWorld(Real3(1, 1, 1), Integer3(1, 1, 1)) # XXX: Point2
+w.bind_to(m) # XXX: Point1
+w.add_molecules(Species('C'), 60)
+
+sim = meso.MesoscopicSimulator(w) # XXX: Point1
+obs = FixedIntervalNumberObserver(0.1, ('A', 'B', 'C'))
+sim.run(10, obs)
+
+viz.plot_number_observer(obs)
+```
+
+
+
+
+
+This is nothing out of the ordinary one except **MesoscopicWorld** and **MesoscopicSimulator**, but you can see some new elements.
+
+First in **w.bind_to(m)** we asscociated **Model** to **World**.
+In basic exercises, we did NOT do this.
+In spatial method the Species attribute is important, so do NOT forget this.
+All you have to do is giving **World** for **MesoscopicSimulator** instead.
+
+Next, the important difference is the second argument for MesoscopicWorld i.e. **Integer3(1,1,1)**.
+**ODEWorld** and **GillespieWorld** do NOT have this second argument.
+Before we explain this, let's change this argument and run the simulation.
+
+
+
+```python
+from ecell4 import *
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+m = get_model()
+
+w = meso.MesoscopicWorld(Real3(1, 1, 1), Integer3(4, 4, 4)) # XXX: Point2
+w.bind_to(m) # XXX: Point1
+w.add_molecules(Species('C'), 60)
+
+sim = meso.MesoscopicSimulator(w) # XXX: Point1
+obs = FixedIntervalNumberObserver(0.1, ('A', 'B', 'C'))
+sim.run(10, obs)
+
+viz.plot_number_observer(obs)
+```
+
+
+
+
+
+You should have the different plot.
+If you increase the **Integer3**, you should have more different one.
+Actually this second argument means the number of spatical partitions.
+**meso** is almost same with **gillespie**, but **meso** divides the space into cuboids (we call these cuboids **Subvolume**) and each **Subvolume** has different molecular concentration by contrast **gillespie** has one uniform closed space.
+So in the preceding example, we divided **1** cube with sides **1** into **64(4x4x4)** cubes with sides **0.25(1/4)**.
+We threw 60 **C** species into the **World**, so each **Subvolume** has 1 species at most.
+
+
+## Defining molecular diffusion coefficient
+
+Where the difference is coming from? This is because we do NOT concider about molecular diffusion coefficient, although we got a space with **meso**.
+To setup diffusion coefficient, use **Species** attribute **'D'** in a way described in ModelBasics.
+In [Introduction](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb) we used **add_species_attribute**, we can also use E-Cell4 special notation here.
+
+
+```python
+with species_attributes():
+ A | {'D': '1'}
+ B | {'D': '1'}
+ C | {'D': '1'}
+
+ # A | B | C | {'D': '1'} # means the same as above
+
+get_model()
+```
+
+
+
+
+ <ecell4.core.NetworkModel at 0x87df5d0>
+
+
+
+You can setup diffusion coefficient with `with species_attributes():`.
+Here we set all the diffusion coefficient with 1.
+Let's simulate this model again.
+Now you should have the almost same result with **gillespie** (the simulation will takes longer than **gillespie**) .
+
+How did the molecular diffusion work for the problem?
+Think about free diffusion (the diffusion coefficient of a Species is $D$) in 3D space.
+The unit of diffusion coefficient is the square of length divided by time like
+$\mathrm{\mu m}^2/s$ or $\mathrm{nm}^2/\mu s$ .
+
+It is known that the average of the square of point distance from time $0$ to $t$ is equal to $6Dt$.
+Conversely the average of the time scale in a space with length scale $l$ is about $l^2/6D$.
+
+In the above case, the sibe of **Subvolume** is 0.25 and the diffusion coefficient is 1, so the time scale is about 0.01 sec.
+If the molecules of the **Species** **A** and **B** are in the same **Subvolume**, it takes about 1.5 sec to react, so in most cases the diffusion is faster than the reaction and the molecules move to other **Subvolume** even dissociated in the same **Subvolume**.
+The smaller $l$, the smaller **Subvolume**'s volume $l^3$, so the reaction rate after dissociation is faster, and the time of the diffusion and the transition between the **Subvolume** gets smaller too.
+
+
+## Molecular localization
+
+We have used **add_molecules** function to add molecules to **World** in the same manner as **ode** or **gillespie**.
+Meanwhile in **MesoscopicWorld** you can put in molecules according to the spatial presentation.
+
+
+```python
+from ecell4 import *
+
+w = meso.MesoscopicWorld(Real3(1, 1, 1), Integer3(3, 3, 3))
+w.add_molecules(Species('A'), 120)
+w.add_molecules(Species('B'), 120, Integer3(1, 1, 1))
+```
+
+In **MesoscopicWorld**, you can set the **Subvolume** and the molecule locations by giving the third argument **Integer3** to **add_molecules**.
+In the above example, the molecule type **A** spreads all over the space, but the molecule type **B** only locates the center of the **Subvolume**.
+To check this, use **num_molecules** function.
+
+
+```python
+print(w.num_molecules(Species('B'))) # will print 120
+print(w.num_molecules(Species('B'), Integer3(0, 0, 0))) # will print 0
+print(w.num_molecules(Species('B'), Integer3(1, 1, 1))) # will print 120
+```
+
+ 120
+ 0
+ 120
+
+
+Furthermore, if you have IPython Notebook environment, you can visualize the molecular localization with **ecell4.viz** module.
+
+
+```python
+viz.plot_world(w, radius=0.01)
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"data": {"y": [0.3117552159819752, 0.03745717369019985, 0.1898483084514737, 0.06814174198855956, 0.044824395872031644, 0.2840740268584341, 0.3312408591154963, 0.20883538201451302, 0.3207062161527574, 0.18242759847392637, 0.003393553274994095, 0.2573284516111016, 0.26473576544473565, 0.1344461088689665, 0.1424563000133882, 0.09487212441551188, 0.2884580223665883, 0.3063723288166026, 0.20864325893732408, 0.10042927561638255, 0.4942874407085279, 0.34764648880809546 [...]
+ Elegans.Embed.parse("#"+"vizf923d19d-8171-44ae-b384-a6f9502bb002",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="vizf923d19d-8171-44ae-b384-a6f9502bb002"></div>
+ </body>
+</html>
+
+
+
+
+
+ {u'A': '#a6cee3', u'B': '#1f78b4'}
+
+
+
+**viz.plot_world** function visualize the location of the molecules in IPython Notebook cell by giving the **World**. You can set the molecule size with **radius**.
+Now you can set the molecular localization to the **World**, next let's simulate this.
+In the above example, we set the diffusion coefficient 1 and the World side 1, so 10 seconds is enough to stir this.
+After the simulation, check the result with calling **viz.plot_world** again.
+
+## Molecular initial location and the reaction
+
+This is an extreme example to check how the molecular localization affects the reaction.
+
+
+```python
+from ecell4 import *
+
+with species_attributes():
+ A | B | C | {'D': '1'}
+
+with reaction_rules():
+ A + B > C | 0.01
+
+m = get_model()
+w = meso.MesoscopicWorld(Real3(10, 1, 1), Integer3(10, 1, 1))
+w.bind_to(m)
+```
+
+This model consists only of a simple binding reaction.
+The **World** is a long x axis cuboid.
+And locate the molecules off-center.
+
+
+
+```python
+w.add_molecules(Species('A'), 1200, Integer3(2, 0, 0))
+w.add_molecules(Species('B'), 1200, Integer3(7, 0, 0))
+viz.plot_world(w, radius=0.025)
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Particles", "data": {"z": [0.4900606961455196, 0.9995847842656076, 0.371111222775653, 0.4210832444950938, 0.14447954599745572, 0.7086611373815686, 0.08415740844793618, 0.6865201944019645, 0.8290323435794562, 0.07953730574809015, 0.45796030340716243, 0.24493053648620844, 0.7633742347825319, 0.42862280178815126, 0.999135228805244, 0.49040526477620006, 0.9811817465815693, 0.0524443534668535, 0.658612031955272, 0.3791812169365585, 0.7237119425553828, 0.7073 [...]
+ Elegans.Embed.parse("#"+"vizd89b6e23-a827-4cfc-8299-64381fb1d2c5",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="vizd89b6e23-a827-4cfc-8299-64381fb1d2c5"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'A': '#a6cee3', 'B': '#1f78b4', 'C': '#b2df8a'}
+
+
+
+On a different note, there is a reason not to set **Integer3(0,0,0)** or **Integer3(9,0,0)**.
+In E-Cell4, basically we adopt periodic boundary condition for everything.
+So the forementioned two **Subvolume**s are actually adjoining.
+
+If you have the location expected, simulate it with **MesoscopicSimulator**.
+
+
+```python
+sim = meso.MesoscopicSimulator(w)
+obs1 = NumberObserver(('A', 'B', 'C')) # XXX: saves the numbers after every steps
+sim.run(5, obs1)
+viz.plot_number_observer(obs1)
+```
+
+
+
+
+
+
+```python
+w = meso.MesoscopicWorld(Real3(10, 1, 1), Integer3(10, 1, 1))
+w.bind_to(m)
+w.add_molecules(Species('A'), 1200)
+w.add_molecules(Species('B'), 1200)
+sim = meso.MesoscopicSimulator(w)
+obs2 = NumberObserver(('A', 'B', 'C')) # XXX: saves the numbers after every steps
+sim.run(5, obs2)
+viz.plot_number_observer(obs1, "-", obs2, "--")
+```
+
+
+
+
+
+Do you have this plot?
+To check the result, we recommend that you locate the molecules homogeneously with **meso** or simulate with **gillespie**.
+
+The solid line is biased case, and the dash line is non-biased.
+The biased reaction is obviously slow.
+And you may notice that the time-series is different between the solid line and dash line.
+This is because it takes the molecule **A** and **B** some time to bound.
+Actually it takes $4^2/2(D_\mathrm{A}+D_\mathrm{B})=4$ seconds to move the initial distance between **A** and **B** (about 4).
diff --git a/readthedocs/old/Spatiocyte.md b/readthedocs/old/Spatiocyte.md
new file mode 100644
index 0000000..3949590
--- /dev/null
+++ b/readthedocs/old/Spatiocyte.md
@@ -0,0 +1,859 @@
+
+# Spatiocyte simulations with single-molecule resolution
+
+We showed an example of E-Cell4 spatial representation.
+Next let's simulate the models with more detailed spatial representation called **single molecule resolution**.
+
+## Spatiocyte lattice-based method
+
+In spatical Gillespie method, we divided the **Space** into smaller **Space**, then we diffuse the molecules in the **Subvolume**.
+However we simulated the molecules in the **Subvolume** as the number of the molecules, and the location of the molecules are NOT determinated.
+
+In other words, the spatical resolution of spatical Gillespie method is equal to the side of the **Subvolume** $l$.
+To improve this resolution we need to make the size of $l$ small, but in this method the $l$ must be larger than the (at least) 10 times the diameter of molecule $R$.
+
+How can we improve the spatical resolution to the size of the molecule?
+The answer is the simulation with single-molecule resolution.
+This method simulate the molecule not with the number of the molecules, but with the spatical reaction diffusion of each molecule.
+
+E-Cell4 has multiple single-molecule resolution method, here we explain about Spatiocyte lattice-based method.
+
+Spatiocyte treat each molecule as hard sphere and diffuse the molecules in hexagonal close-packed lattice.
+
+Spatiocyte has ID for each molecule and the position of the molecule with single-molecule resolution.
+To use the time scale, Spatiocyte has 100 times smaller time-step than spatical Gillespie, because the time scale of diffusion increases with the square of the distance.
+
+Next, let's use Spatiocyte.
+
+
+
+```python
+from ecell4 import *
+
+with species_attributes():
+ A | B | C | {'D': '1'}
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+m = get_model()
+w = lattice.LatticeWorld(Real3(1, 1, 1), 0.005) # The second argument is 'voxel_radius'.
+w.bind_to(m)
+w.add_molecules(Species('C'), 60)
+sim = lattice.LatticeSimulator(w)
+obs = FixedIntervalNumberObserver(0.1, ('A', 'B', 'C'))
+sim.run(10, obs)
+```
+
+There is a distinct difference in the second argument for **LatticeWorld**. This is called **Voxel radius**.
+Spatiocyte defines the locations of the molecules with dividing the Space with molecule size, and call the minimum unit for this Space as **Voxel**.
+
+In most cases the size of the molecule would be good for **Voxel radius**.
+
+In this example, we set 5 $\mathrm{nm}$ as the radius of the molecule in the Space with the side 1 $\mathrm{\mu m}$ .
+
+It takes more time to simulate, but the result is same with ODE or Gillespie.
+
+## The diffusion movement of single molecule
+
+Next let's simulate single molecule diffusion to check the resolution.
+
+
+
+```python
+from ecell4 import *
+
+with species_attributes():
+ A | {'D': '1'}
+
+m = get_model()
+w = lattice.LatticeWorld(Real3(1, 1, 1), 0.005)
+w.bind_to(m)
+
+(pid, p), suc = w.new_particle(Species('A'), Real3(0.5, 0.5, 0.5))
+```
+
+**new_particle** method places a particle to a coordinate in **LatticeWorld**, and returns the particle's **pid**, the information about the particle **p**, and verify whether the particle is cooked with **suc**.
+If a particle is already placed in the coordinate you can NOT place a particle over it and **suc** will be False and fail.
+
+**p** contains the particle position, species type, radius, and diffusion coefficient.
+You can inspect the **p** with the particle's ID **pid**.
+
+Let's check **p**.
+
+
+```python
+pid, p = w.get_particle(pid)
+print(p.species().serial()) # will print: A
+print(p.radius(), p.D()) # will print: (0.005, 1.0)
+print(tuple(p.position())) # will print: (0.49806291436591293, 0.49652123150307814, 0.5)
+```
+
+ A
+ 0.005 1.0
+ (0.49806291436591293, 0.49652123150307814, 0.5)
+
+
+**get_particle** method receives the particle ID and returns the ID and particle (of cource the IDs are same).
+You can inspect the coordinate of the particle as **Real3** with **position** method.
+It is hard to directly read the coordinate, here we printed it after converting to tuple.
+As you can see the tuple coodinate is slightly different from original **Real3**. This is because Spatiocyte can place the molecule only on the lattice.
+**LatticeWorld** places the molecule the nearest lattice for the argument **Real3**.
+
+You can visualize the coordinate of the molecule with **viz.plot_world** method, and check the molecule in the center of the World.
+
+
+
+```python
+viz.plot_world(w, save_image=True)
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Particles", "options": {"name": "A", "color": "#a6cee3", "size": 0.15}, "data": {"x": [0.49806291436591293], "z": [0.5], "y": [0.49652123150307814]}}], "options": {"save_image": true, "grid": true, "width": 500, "height": 500, "range": {"x": [0.0, 1.0], "z": [0.0, 1.0], "y": [0.0, 1.0]}, "autorange": false}};
+ Elegans.Embed.parse("#"+"viz2ad911ee-e072-415b-8f70-b968f20959fa",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz2ad911ee-e072-415b-8f70-b968f20959fa"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'A': '#a6cee3'}
+
+
+
+And you can use **Observer** to track the trajectory of molecular diffusion process.
+
+
+```python
+sim = lattice.LatticeSimulator(w)
+obs = FixedIntervalTrajectoryObserver(0.002, (pid,))
+sim.run(1, obs)
+viz.plot_trajectory(obs)
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Line", "options": {"name": "1", "colors": ["#a6cee3", "#a6cee3"], "thickness": 2}, "data": {"x": [0.49806291436591293, 0.48173298274735843, 0.39191835884530857, 0.3674234614174768, 0.44907311951024936, 0.4245782220824176, 0.45723808531952664, 0.47356801693808115, 0.45723808531952664, 0.46540305112880387, 0.45723808531952664, 0.3592584956081995, 0.2939387691339814, 0.30210373494325865, 0.22045407685048604, 0.13880441875771343, 0.05715476066494083, -0.069 [...]
+ Elegans.Embed.parse("#"+"viz2c6b995c-f057-491b-8a0c-fe4b71c6e442",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz2c6b995c-f057-491b-8a0c-fe4b71c6e442"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'1': '#a6cee3'}
+
+
+
+Here we visualized the trajectory with **viz.plot_trajectory** method, you can also obtain it as Real3 list with **data** method.
+
+
+
+```python
+print(len(obs.data()))
+print(len(obs.data()[0]))
+```
+
+ 1
+ 501
+
+
+**data** method returns nested list.
+First index means the index of the particle.
+Second index means the index of the **Real3**.
+In this case we threw just one particle, so the first result is **1**, and next **501** means time-series coordinate of the only one particle (initial coordinate and the coordinates in 1/0.002 = 500 time points).
+
+Also you can obtain the particles in bulk with **list_particles** method and species type.
+
+
+```python
+w.add_molecules(Species('A'), 5)
+
+particles = w.list_particles(Species('A'))
+for pid, p in particles:
+ print(p.species().serial(), tuple(p.position()))
+```
+
+ A (0.46540305112880387, 0.8689121551303868, 0.735)
+ A (0.48173298274735843, 0.05484827557301445, 0.895)
+ A (0.1469693845669907, 0.4503332099679081, 0.77)
+ A (0.11430952132988166, 0.7274613391789284, 0.45)
+ A (0.39191835884530857, 0.8573651497465943, 0.9550000000000001)
+ A (0.7430118886442307, 0.2800148805569685, 0.865)
+
+
+Please remember **list_particles** method, this method can be used for other World as well as **add_molecules** method.
+
+On a different note, in Spatiocyte proper method to inspect the single molecule is **list_voxels**, and the coordinate is described with index of voxel (not Real3).
+
+## The diffusion coefficient and the second-order reaction
+
+The models we have addressed are called **second-order reaction**.
+Let's look at the relationship between this second-order reaction and the diffusion coefficient in Spatiocyte.
+
+
+```python
+from ecell4 import *
+
+with species_attributes():
+ A | B | C | {'D': '1'}
+
+with reaction_rules():
+ A + B > C | 1.0
+
+m = get_model()
+w = lattice.LatticeWorld(Real3(2, 1, 1), 0.005)
+
+w.bind_to(m)
+
+w.add_molecules(Species('A'), 120)
+w.add_molecules(Species('B'), 120)
+
+obs = FixedIntervalNumberObserver(0.005, ('A', 'B', 'C'))
+sim = lattice.LatticeSimulator(w)
+sim.run(1.0, obs)
+
+%matplotlib inline
+
+odew = ode.ODEWorld(Real3(2, 1, 1))
+odew.bind_to(m)
+odew.add_molecules(Species('A'), 120)
+odew.add_molecules(Species('B'), 120)
+odeobs = FixedIntervalNumberObserver(0.005, ('A', 'B', 'C'))
+odesim = ode.ODESimulator(odew)
+odesim.run(1.0, odeobs)
+viz.plot_number_observer(obs, "-", odeobs, "--")
+
+```
+
+
+
+
+
+Although we used faster kinetic constant than before, the result is same.
+But by contrast with ODE simulation, you can find the difference between them (solid line is Spatiocyte, dash line is ODE).
+
+Is this fault of Spatiocyte? (No)
+Actually Spatiocyte reaction rate couldn't be faster, while ODE reaction rate can be faster infinitely.
+
+This is caused by the difference between the definition of reaction rate constant in **ODE solver** and **single molecule simulation method**.
+
+The former is called **macroscopic** or **effective** reaction rate constant, the latter is called **microscopic** or **intrinsic** reaction rate constant.
+
+
+The **macroscopic** rate represents the reaction rate in mixed molecular state, meanwhile **microscopic** rate represents the reactivity in molecule collision.
+So in **microscopic** perspective, the first thing molecules need to react is collision.
+
+In Spatiocyte however you make this **microscopic** rate faster, you can NOT make the reaction rate faster than diffusion rate.
+This is called **diffusion-limited**.
+This is similar to what the molecules coordinated disproportionately need time to react.
+
+It is known that there is a relationship between this macroscopic rate constant $k_\mathrm{on}$ and microscopic rate constant $k_a$ in 3D space.
+
+
+$
+\frac{1}{k_\mathrm{on}}=\frac{1}{k_a}+\frac{1}{4\pi RD_\mathrm{tot}}
+$
+
+
+Here, $R$ is the sum of two molecule's radius in collision, $D_\mathrm{tot}$ is the sum of diffusion coefficients.
+In the case of the above IPython Notebook cell, $k_D=4\pi RD_\mathrm{tot}$ is almost 0.25 and **microscopic** rate constant is 1.0.
+So the **macroscopic** rate constant is almost 0.2.
+
+(However unless you specify the configuration for Spatiocyte, the second order reaction rate must be slower than $3\sqrt{2} RD$, and the dissociation constant $k_D$ is also $3\sqrt{2} RD$.
+
+The single molecule simulation method can separate molecular **diffusion** and **reaction** in accurate manner contrary to ODE or Gillespie method supposed well mixed system (that is diffusion coefficient is infinite).
+
+However if the microscopic rate constant $k_D$ is small enough, the macroscopic rate constant is almost equal to microscopic one (reaction late-limit).
+
+## The structure in the Spatiocyte method
+
+Next we explain a way to create a structure like cell membrane.
+Although The structure feature in E-Cell4 is still in development, Spatiocyte supports the structure on some level.
+Let's look a sphere structure as an example.
+
+To restrict the molecular diffusion inside of the sphere, first we create it.
+
+
+
+```python
+from ecell4 import *
+
+with species_attributes():
+ A | {'D': '1', 'location': 'C'}
+
+m = get_model()
+```
+
+
+```python
+w = lattice.LatticeWorld(Real3(1, 1, 1), 0.005)
+w.bind_to(m)
+sph = Sphere(Real3(0.5, 0.5, 0.5), 0.45)
+print(w.add_structure(Species('C'), sph)) # will print 539805
+```
+
+ 539805
+
+
+
+```python
+viz.plot_world(w, save_image=True)
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Particles", "options": {"name": "C", "color": "#1f78b4", "size": 0.15}, "data": {"x": [0.32659863237109044, 0.22045407685048604, 0.59604250407724, 0.530722777603022, 0.4082482904638631, 0.24494897427831783, 0.4082482904638631, 0.28577380332470415, 0.5225578117937447, 0.1061445555206044, 0.27760883751542687, 0.3184336665618132, 0.5797125724586856, 0.13063945294843618, 0.3837533930360313, 0.68585712797929, 0.8246615467370034, 0.47356801693808115, 0.334763 [...]
+ Elegans.Embed.parse("#"+"viz7a673ecc-ecfb-49dc-a089-b74c7b337b97",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz7a673ecc-ecfb-49dc-a089-b74c7b337b97"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'A': '#a6cee3', 'C': '#1f78b4'}
+
+
+
+The **Sphere** class first argument is the center of the sphere, and second argument is the radius.
+Then we created and added a **Species** named **C**.
+
+The structure in the Spatiocyte method is described by filling the space with the **Voxel**.
+In the example above, the **Voxel**s in the sphere are occupied with **Species** named **C**.
+
+You can see those distribution with **viz.plot_world**.
+(However, the number of the species is too large to visualize. So we plot only a part of it, but actually the sphere is fully occupied with the species.)
+
+Next we create Species moving inside this sphere. To that end we give **location** attribute to the Species.
+
+and **add_molecules** to the **World**.
+
+
+```python
+w.add_molecules(Species('A'), 120)
+
+viz.plot_world(w, species_list=('A',), save_image=True) # visualize A-molecules only
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Particles", "options": {"name": "A", "color": "#a6cee3", "size": 0.15}, "data": {"x": [0.6695271963607354, 0.5715476066494083, 0.563382640840131, 0.7675067860720626, 0.27760883751542687, 0.5715476066494083, 0.26944387170614964, 0.30210373494325865, 0.8328265125462806, 0.8001666493091716, 0.28577380332470415, 0.46540305112880387, 0.48173298274735843, 0.28577380332470415, 0.7675067860720626, 0.46540305112880387, 0.5715476066494083, 0.6531972647421809, 0.5 [...]
+ Elegans.Embed.parse("#"+"viz47082214-12db-437c-85af-9cdea61ece84",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz47082214-12db-437c-85af-9cdea61ece84"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'A': '#a6cee3', 'C': '#1f78b4'}
+
+
+
+Now we restricted the trajectories of Species **A** on the structure of Species **C**, and **add_molecules** works like that.
+
+As a note, you need to create the structure before **add_molecule**.
+
+We can use **FixedIntervalTrajectoryObserver** to check the restriction of the diffusion area.
+
+
+
+```python
+pid_list = [pid for pid, p in w.list_particles(Species('A'))[: 10]]
+obs = FixedIntervalTrajectoryObserver(1e-3, pid_list)
+sim = lattice.LatticeSimulator(w)
+sim.run(1, obs)
+viz.plot_trajectory(obs, save_image=True)
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+
+ d3.select(document)
+ .on("contextmenu", function(){
+ d3.selectAll("canvas").style("z-index", 10);
+ d3.selectAll(".download_menu").style("z-index", 100);
+ });
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Line", "options": {"name": "1", "colors": ["#a6cee3", "#a6cee3"], "thickness": 2}, "data": {"x": [0.6695271963607354, 0.6042074698865173, 0.5143928459844674, 0.48173298274735843, 0.5470527092215764, 0.5062278801751902, 0.5388877434122993, 0.49806291436591293, 0.4409081537009721, 0.46540305112880387, 0.5062278801751902, 0.45723808531952664, 0.4245782220824176, 0.43274318789169486, 0.3674234614174768, 0.3184336665618132, 0.24494897427831783, 0.22861904265 [...]
+ Elegans.Embed.parse("#"+"viz74bbd43e-4f2c-464b-99a2-b8d4e487bc11",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz74bbd43e-4f2c-464b-99a2-b8d4e487bc11"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'1': '#a6cee3',
+ '10': '#80b1d3',
+ '2': '#1f78b4',
+ '3': '#b2df8a',
+ '4': '#33a02c',
+ '5': '#e31a1c',
+ '6': '#8dd3c7',
+ '7': '#ffffb3',
+ '8': '#bebada',
+ '9': '#fb8072'}
+
+
+
+**pid_list** is a list for 10 IDs of 60 **A** species.
+The trajectories are colored by this 10 species.
+Certainly the trajectories are restricted in the sphere.
+
+## The structure and the reaction
+
+At the end we explain about molecular translocation among the structures.
+
+A species without **location** attribute is not an member of any structures.
+
+In the example above, if you do NOT write **location** attribute with Species **A**, **A** is placed outside of the sphere.
+
+Next let's create a surface structure.
+To create a surface we need to use three Real3, those are original point (**origin**) and two axis vector (**unit0**, **unit1**).
+
+```python
+ps = PlanarSurface(origin, unit0, unit1)
+```
+
+Use this **ps** and suppose Species **A** on the surface and a normal Species **B**.
+
+
+```python
+from ecell4 import *
+
+with species_attributes():
+ A | {'D': '0.1', 'location': 'M'}
+ B | {'D': '1'}
+
+m = get_model()
+
+w = lattice.LatticeWorld(Real3(1, 1, 1))
+w.bind_to(m)
+
+origin = Real3(0, 0, 0.5)
+unit0 = Real3(1, 0, 0)
+unit1 = Real3(0, 1, 0)
+w.add_structure(
+ Species('M'), PlanarSurface(origin, unit0, unit1)) # Create a structure first
+
+w.add_molecules(Species('B'), 480) # Throw-in B-molecules
+viz.plot_world(w, species_list=('A', 'B'))
+```
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Particles", "data": {"x": [0.24494897427831783, 0.6368673331236264, 0.17962924780409975, 0.08164965809277261, 0.032659863237109045, 0.2939387691339814, 0.32659863237109044, 0.11430952132988166, 0.4409081537009721, 0.4082482904638631, 0.16329931618554522, 0.8001666493091716, 0.17962924780409975, 0.08164965809277261, 0.11430952132988166, 0.8491564441648352, 0.7021870595978444, 0.5062278801751902, 0.17962924780409975, 0.31026870075253593, 0.424578222082417 [...]
+ Elegans.Embed.parse("#"+"viz500e28e9-db04-4290-8702-6426f5354951",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="viz500e28e9-db04-4290-8702-6426f5354951"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'B': '#a6cee3'}
+
+
+
+It might be hard to understand, but actually the species **B** are placed only on a surface.
+Then how can we make absorbed this species B to a surface **M** and synthesize a species **A**.
+
+
+```python
+with reaction_rules():
+ B + M == A | (1e-3, 1.5)
+```
+
+This means that a species **B** becomes **A** when **B** collides with a structure **M**.
+
+And a species **A** dissociates and becomes **M** and **B** on in the reverse reaction direction.
+
+Now you can simulate a model with structure.
+
+
+```python
+%matplotlib inline
+
+with reaction_rules():
+ B + M == A | (1e-3, 1.5)
+
+sim = lattice.LatticeSimulator(w)
+obs = NumberObserver(('A', 'B'))
+sim.run(2, obs)
+
+viz.plot_number_observer(obs)
+viz.plot_world(w, species_list=('A', 'B'))
+```
+
+
+
+
+
+
+<html>
+ <head>
+ <script type="text/javascript">
+ (function(){
+ if(window["THREE"] === undefined || window["d3"] === undefined){
+ require.config({
+ paths:{
+ d3: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/d3/3.4.4/d3.min',
+ 'custom/d3.min'
+ ],
+ THREE: [
+ 'https://cdnjs.cloudflare.com/ajax/libs/three.js/r66/three.min',
+ 'custom/three.min'
+ ],
+ Elegans: [
+ 'https://rawgit.com/domitry/elegans/master/release/elegans',
+ 'custom/elegans'
+ ]
+ },
+ shim:{
+ THREE: {
+ exports: 'THREE'
+ },
+ Elegans: {
+ deps: ['THREE'],
+ exports: 'Elegans'
+ }
+ }
+ });
+
+ require(["d3", "THREE"], function(d3){
+ window["d3"] = d3;
+ });
+ }
+
+ require(["Elegans"], function(){
+ console.log("Begin rendering...");
+ var model = {"plots": [{"type": "Particles", "data": {"x": [0.751176854453508, 0.6368673331236264, 0.4082482904638631, 0.5715476066494083, 0.6695271963607354, 0.751176854453508, 0.8818163074019442, 0.17962924780409975, 0.04898979485566357, 0.8001666493091716, 0.7348469228349536, 0.6042074698865173, 0.6368673331236264, 0.4245782220824176, 0.0, 0.7021870595978444, 0.4409081537009721, 0.8164965809277261, 0.7348469228349536, 0.6042074698865173, 0.8981462390204987, 0.4245782220824176, 0.849 [...]
+ Elegans.Embed.parse("#"+"vizd39dc28b-3d3f-4bc3-995a-15728ee1b5f3",model).render();
+ });
+ })();
+ </script>
+ </head>
+ <body>
+ <div id="vizd39dc28b-3d3f-4bc3-995a-15728ee1b5f3"></div>
+ </body>
+</html>
+
+
+
+
+
+ {'B': '#a6cee3'}
+
+
+
+
+In the dissociation from a **structure**, you can skip to write the **structure**.
+But in the binding, you can NOT.
+Because it is impossible to create **A** from **B** without any **M** around there.
+
+By contrast the species **A** wherever on the sphere **M** can create the species **B**.
+
+What is more, in the case of the diffusion the first order reaction occurs in the presence or absence of the structure.
+
+But in the case of the binding the second order reaction turns into the first order reaction and the meaning of rate constant also changes.
+
+
+```python
+
+with reaction_rules():
+ B + M > A | 1e-3
+ A > B | 3.0 # means the same as A > B + M
+
+```
+
+
+```python
+
+```
diff --git a/readthedocs/old/WorldSimBasics.md b/readthedocs/old/WorldSimBasics.md
new file mode 100644
index 0000000..7e16716
--- /dev/null
+++ b/readthedocs/old/WorldSimBasics.md
@@ -0,0 +1,202 @@
+
+# World and Simulator with ODE solver
+
+If you read through [Introduction](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb), it is NOT difficult to use **World** and **Simulator**.
+**volume** and **{'C':60}** is equivalent of the **World** and **solver** is the **Simulator** below.
+
+
+```python
+%matplotlib inline
+import numpy
+from ecell4 import *
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+y = run_simulation(numpy.linspace(0, 10, 100), {'C': 60}, volume=1.0)
+
+```
+
+
+
+
+
+Here we give you a breakdown for **run_simulation**.
+**run_simulation** use ODE simulator by default, so we create ODE world step by step.
+
+## Creating ODE world
+
+You can create world like this.
+
+
+```python
+w = ode.ODEWorld(Real3(1, 1, 1))
+```
+
+**Real3** is a coordinate vector.
+In this example, the first argument for ODEWorld constructor is a cube.
+Note that you can NOT use volume for ode.ODEWorld argument, like **run_simulation** argument.
+
+Now you created a cube box for simulation, next let's throw molecules into the cube.
+
+
+```python
+w = ode.ODEWorld(Real3(1, 1, 1))
+w.add_molecules(Species('C'), 60)
+print(w.t(), w.num_molecules(Species('C'))) # will return (0.0, 60)
+```
+
+ (0.0, 60)
+
+
+Use **add_molecules** to add molecules, **remove_molecules** to remove molecules, **num_molecules** to know the number of molecules.
+First argument for each method is the **Species** you want to know.
+You can get current time by **t** method.
+However the number of molecules in ODE solver is real number, in these **_molecules** functions work only for integer number.
+If you use real number in ODE, use **set_value** and **get_value**.
+
+
+## How to use Real3
+
+Before the detail of **Simulator**, we explaing more about **Real3**.
+
+
+```python
+pos = Real3(1, 2, 3)
+print(pos) # will print <ecell4.core.Real3 object at 0x7f44e118b9c0>
+print(tuple(pos)) # will print (1.0, 2.0, 3.0)
+```
+
+ <ecell4.core.Real3 object at 0x7fc73ff9a948>
+ (1.0, 2.0, 3.0)
+
+
+You can not print **Real3** object directly.
+You need to convert **Real3** to Python tuple or list once.
+
+
+```python
+pos1 = Real3(1, 1, 1)
+x, y, z = pos[0], pos[1], pos[2]
+pos2 = pos1 + pos1
+pos3 = pos1 * 3
+pos4 = pos1 / 5
+print(length(pos1)) # will print 1.73205080757
+print(dot_product(pos1, pos3)) # will print 9.0
+```
+
+ 1.73205080757
+ 9.0
+
+
+You can use basic function like dot_product.
+Of course you can convert Real3 to numpy array too.
+
+
+```python
+a = numpy.asarray(tuple(Real3(1, 2, 3)))
+print(a) # will print [ 1. 2. 3.]
+```
+
+ [ 1. 2. 3.]
+
+
+## Creating and Running ODESimulator
+
+You can create a Simulator with Model and World like
+
+
+```python
+with reaction_rules():
+ A + B > C | 0.01 # equivalent to create_binding_reaction_rule
+ C > A + B | 0.3 # equivalent to create_unbinding_reaction_rule
+
+m = get_model()
+
+sim = ode.ODESimulator(m, w)
+sim.run(10.0)
+```
+
+then call **run** method, the simulation will run.
+In this example the simulation runs for 10seconds.
+
+You can check the state of the **World** like this.
+
+
+```python
+print(w.t(), w.num_molecules(Species('C'))) # will return (10.0, 30)
+```
+
+ (10.0, 30)
+
+
+You can see that the number of the **Species** **C** decreases from 60 to 30.
+
+**World** describes the state of a timepoint, so you can NOT see the transition of the simulation with the **World**.
+To obtain the time-series result, use **Observer**.
+
+
+```python
+obs = FixedIntervalNumberObserver(0.1, ('A', 'C'))
+sim.run(10.0, obs)
+print(obs.data()) # will return [[0.0, 0.0, 60.0], ..., [10.0, 29.994446899698026, 30.005553100301967]]
+```
+
+ [[10.0, 29.994445225953793, 30.005554774046203], [10.1, 29.994923291781845, 30.00507670821815], [10.2, 29.995360215494838, 30.00463978450516], [10.3, 29.99575953741398, 30.004240462586015], [10.4, 29.996124493269757, 30.00387550673024], [10.5, 29.996458040397858, 30.00354195960214], [10.6, 29.99676288168368, 30.003237118316317], [10.7, 29.99704148744875, 30.002958512551245], [10.8, 29.99729611545562, 30.002703884544378], [10.9, 29.997528829192905, 30.00247117080709], [11.0, 29.997741 [...]
+
+
+There are several types of **Observer**s for E-Cell4.
+**FixedIntervalNumberObserver** is the simplest **Observer** to obtain the time-series result.
+As its name suggests, this **Observer** records the number of molecules for each time-step.
+The 1st argument is the time-step, the 2nd argument is the molecule types.
+You can check the result with **data** method, but there is a shortcut for this
+
+
+```python
+viz.plot_number_observer(obs)
+```
+
+
+
+
+
+This plots the time-series result easily.
+
+We explained the internal of **run_simulation** function.
+When you change the **World** after creating the **Simulator**, you need to indicate it to **Simulator**.
+So do NOT forget to call
+
+
+```python
+sim.initialize()
+```
+
+## Switching the solver
+It is NOT difficult to switch the solver to stochastic method, as we showed **run_simulation**.
+
+
+```python
+from ecell4 import *
+
+with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+m = get_model()
+
+# ode.ODEWorld -> gillespie.GillespieWorld
+w = gillespie.GillespieWorld(Real3(1, 1, 1))
+w.add_molecules(Species('C'), 60)
+
+# ode.ODESimulator -> gillespie.GillespieSimulator
+sim = gillespie.GillespieSimulator(m, w)
+obs = FixedIntervalNumberObserver(0.1, ('A', 'C'))
+sim.run(10.0, obs)
+
+viz.plot_number_observer(obs)
+```
+
+
+
+
+
+**World** and **Simulator** do NOT change the **Model**, so you can switch several simulators for 1 model.
diff --git a/readthedocs/old/license.md b/readthedocs/old/license.md
new file mode 100644
index 0000000..d0362f1
--- /dev/null
+++ b/readthedocs/old/license.md
@@ -0,0 +1,12 @@
+# License
+
+## Included projects
+
+- boost - [View license](http://www.boost.org/users/license.html)
+- hdf5 - [View license](https://www.hdfgroup.org/products/licenses.html)
+
+## E-Cell4 License (GPL version2)
+
+Copyright 2015, Kazunari Kaizu, All rights reserved.
+
+[View license](https://github.com/ecell/ecell4/blob/develop/LICENSE)
diff --git a/readthedocs/old/tutorials.md b/readthedocs/old/tutorials.md
new file mode 100644
index 0000000..6f1da71
--- /dev/null
+++ b/readthedocs/old/tutorials.md
@@ -0,0 +1,63 @@
+# Tutorials
+
+## [Introduction](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb)
+- [E-Cell4 fundamental components](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#E-Cell4-fundamental-components)
+- [A basic model in E-Cell 4](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#A-basic-model-in-E-Cell-4)
+ - [Species](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#Species)
+ - [ReactionRule](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#ReactionRule)
+ - [NetworkModel](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#NetworkModel)
+- [A simple simulation with E-Cell4](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#A-simple-simulation-with-E-Cell4)
+- [Special model notation in E-Cell4](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#Special-model-notation-in-E-Cell4)
+ - [Notations about synthesis and degradation](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Introduction.ipynb#Notations-about-synthesis-and-degradation)
+
+## [World and Simulator with ODE solver](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/WorldSimBasics.ipynb)
+- [Creating ODE world](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/WorldSimBasics.ipynb#Creating-ODE-world)
+- [How to use Real3](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/WorldSimBasics.ipynb#How-to-use-Real3)
+- [Creating and Running ODESimulator](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/WorldSimBasics.ipynb#Creating-and-Running-ODESimulator)
+- [Switching the solver](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/WorldSimBasics.ipynb#Switching-the-solver)
+
+## [Meso](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Meso.ipynb)
+- [Space in E-Cell4](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Meso.ipynb#Space-in-E-Cell4)
+- [Spatial Gillespie method](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Meso.ipynb#Spatial-Gillespie-method)
+- [Defining molecular diffusion coefficient](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Meso.ipynb#Defining-molecular-diffusion-coefficient)
+- [Molecular localization](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Meso.ipynb#Molecular-localization)
+- [Molecular initial location and the reaction](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Meso.ipynb#Molecular-initial-location-and-the-reaction)
+
+
+## [Spatiocyte simulations with single-molecule resolution](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Spatiocyte.ipynb)
+- [Spatiocyte lattice-based method](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Spatiocyte.ipynb#Spatiocyte-lattice-based-method)
+- [The diffusion movement of single molecule](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Spatiocyte.ipynb#The-diffusion-movement-of-single-molecule)
+- [The diffusion coefficient and the second-order reaction](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Spatiocyte.ipynb#The-diffusion-coefficient-and-the-second-order-reaction)
+- [The structure in the Spatiocyte method](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Spatiocyte.ipynb#The-structure-in-the-Spatiocyte-method)
+- [The structure and the reaction](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Spatiocyte.ipynb#The-structure-and-the-reaction)
+
+
+## Examples
+
+More examples are available below:
+
+- [MSD](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Examples/MSD.ipynb) explains how to take statistics of trajectories of particles freely diffusing in three-dimensional space. This would be the best demonstration to explain the usage of `FixedIntervalTrajectoryObserver`.
+
+### Topical Exercises
+
+- [Visualizer](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Visualizer.ipynb)
+- [Rule-based Modeling](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/RuleBasedModeling.ipynb)
+- [Observer](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/Observer.ipynb)
+
+### Advanced Exercises
+
+- [World Advanced](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/WorldAdvanced.ipynb)
+- [Model Advanced](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/ModelAdvanced.ipynb)
+- [Simple equilibrium model](http://nbviewer.ipython.org/github/ecell/ecell4/blob/master/ipynb/Tutorials/SimpleEquilibrium.ipynb)
+
+
+
+<script>
+ (function(i,s,o,g,r,a,m){i['GoogleAnalyticsObject']=r;i[r]=i[r]||function(){
+ (i[r].q=i[r].q||[]).push(arguments)},i[r].l=1*new Date();a=s.createElement(o),
+ m=s.getElementsByTagName(o)[0];a.async=1;a.src=g;m.parentNode.insertBefore(a,m)
+ })(window,document,'script','//www.google-analytics.com/analytics.js','ga');
+
+ ga('create', 'UA-27761864-9', 'auto');
+ ga('send', 'pageview');
+</script>
diff --git a/readthedocs/tutorials/tutorial1.rst b/readthedocs/tutorials/tutorial1.rst
new file mode 100644
index 0000000..85ba941
--- /dev/null
+++ b/readthedocs/tutorials/tutorial1.rst
@@ -0,0 +1,194 @@
+
+1. Brief Tour of E-Cell4 Simulations
+====================================
+
+First of all, you have to load the E-Cell4 library:
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+1.1. Quick Demo
+---------------
+
+There are three fundamental components consisting of E-Cell System
+version 4, which are ``Model``, ``World``, and ``Simulator``. These
+components describe concepts in simulation.
+
+- ``Model`` describes a problem to simulate as its name suggests.
+- ``World`` describes a state, e.g. an initial state and a state at a
+ time-point.
+- ``Simulator`` describes a solver.
+
+``Model`` is independent from solvers. Every solver can share a single
+``Model`` instance. Each alogrithm has a corresponding pair of ``World``
+and ``Simulator`` (these pairs are capsulized into ``Factory`` class).
+``World`` is not necessarily needed to be bound to ``Model`` and
+``Simulator``, but ``Simulator`` needs both ``Model`` and ``World``.
+
+Before running a simulation, you have to make a ``Model``. E-Cell4
+supports multiple ways to buld a ``Model`` (See `2. How to Build a
+Model <2.%20How%20to%20Build%20a%20Model.ipynb>`__). Here, we explain
+the simplest way using the ``with`` statement with ``reaction_rules``:
+
+.. code:: ipython2
+
+ with reaction_rules():
+ A + B > C | 0.01 # equivalent to create_binding_reaction_rule
+ C > A + B | 0.3 # equivalent to create_unbinding_reaction_rule
+
+ m1 = get_model()
+ print(m1)
+
+
+.. parsed-literal::
+
+ <ecell4.core.NetworkModel object at 0x7fbbb2232af0>
+
+
+Please remember to write parentheses ``()`` after ``reaction_rules``.
+Here, a ``Model`` with two ``ReactionRule``\ s named ``m1`` was built.
+Lines in the ``with`` block describe ``ReactionRule``\ s, a binding and
+unbinding reaction respectively. A kinetic rate for the mass action
+reaction is defined after a separator ``|``, i.e. ``0.01`` or ``0.3``.
+In the form of ordinary differential equations, this model can be
+described as:
+
+.. math:: [\mathrm{A}]'=[\mathrm{B}]'=-[\mathrm{C}]=-0.01[\mathrm{A}][\mathrm{B}]+0.3[\mathrm{C}]
+
+For more compact description, ``A + B == C | (0.01, 0.3)`` is also
+acceptable.
+
+E-Cell4 has a simple interface to run simulations with the given model,
+``run_simulation``. This enables for you to run simulations without
+instanciate ``World`` and ``Simulator`` by yourself. To solve this
+model, you have to give a volume, an initial value for each ``Species``
+and duration of time:
+
+.. code:: ipython2
+
+ run_simulation(10.0, model=m1, y0={'A': 60, 'B': 60}, volume=1.0)
+
+
+
+.. image:: tutorial1_files/tutorial1_6_0.png
+
+
+To switch simulation algorithm, you only need to give the type of solver
+(``ode`` is used as a default) as follows:
+
+.. code:: ipython2
+
+ run_simulation(10.0, model=m1, y0={'A': 60, 'B': 60}, solver='gillespie')
+
+
+
+.. image:: tutorial1_files/tutorial1_8_0.png
+
+
+1.2. Spatial Simulation and Visualization
+-----------------------------------------
+
+E-Cell4 now supports multiple spatial algorithms, ``egfrd``,
+``spatiocyte`` and ``meso``. In addition to the model used in
+non-spatial solvers (``ode`` and ``gillespie``), these spatial solvers
+need extra information about each ``Species``, i.e. a diffusion
+coefficient and radius.
+
+The ``with`` statement with ``species_attributes`` is available to
+describe these properties:
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | B | C | {'radius': '0.005', 'D': '1'} # 'D' is for the diffusion coefficient
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ m2 = get_model()
+
+Even though the properties indicate a floating number, each attribute
+must be given as a string.
+
+Now you can run a spatial simulation in the same way as above (``egfrd``
+would need long time to simulate):
+
+.. code:: ipython2
+
+ run_simulation(10.0, model=m2, y0={'A': 60, 'B': 60}, solver='meso')
+
+
+
+.. image:: tutorial1_files/tutorial1_12_0.png
+
+
+Structure (e.g. membrane, cytoplasm and nucleus) is only supported by
+``spatiocyte`` and ``meso`` now. For the simulation, ``location`` that
+each species belongs to must be specified in its attribute first.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | {'D': '1', 'location': 'S'} # 'S' is a name of the structure
+
+ m3 = get_model() # with no reactions
+
+E-Cell4 supports primitive shapes as a structure like ``Sphere``:
+
+.. code:: ipython2
+
+ sphere = Sphere(Real3(0.5, 0.5, 0.5), 0.48) # a center position and radius
+
+E-Cell4 provides various kinds of ``Observer``\ s, which log the state
+during a simulation. Two observers are declared to log positions of
+molecules. ``FixedIntervalTrajectoryObserver`` logs a trajectory of a
+molecule, and ``FixedIntervalHDF5Observer`` saves ``World`` to a HDF5
+file at the given interval:
+
+.. code:: ipython2
+
+ obs1 = FixedIntervalTrajectoryObserver(1e-3)
+ obs2 = FixedIntervalHDF5Observer(0.1, 'test%02d.h5')
+
+Then, ``run_simulation`` accepts structures and observers as arguments
+``structure`` and ``observers`` respectively (see also
+``help(run_simulation)``):
+
+.. code:: ipython2
+
+ run_simulation(1.0, model=m3, y0={'A': 60}, structures={'S': sphere},
+ solver='spatiocyte', observers=(obs1, obs2), return_type=None)
+
+E-Cell4 also provides visualizations including an interactive
+visualization on Jupyter Notebook like ``viz.plot_world``.
+``viz.plot_world`` plots positions of molecules in 3D. In addition, by
+using ``load_world``, you can easily restore the state of ``World`` from
+a HDF5 file:
+
+.. code:: ipython2
+
+ # viz.plot_world(load_world('test00.h5'), species_list=['A'])
+ viz.plot_world(load_world('test00.h5'), species_list=['A'], interactive=False)
+
+
+
+.. image:: tutorial1_files/tutorial1_22_0.png
+
+
+Also for ``FixedIntervalTrajectoryObserver``, ``viz.plot_trajectory``
+plots trajectories in the interactive way:
+
+.. code:: ipython2
+
+ # viz.plot_trajectory(obs1)
+ viz.plot_trajectory(obs1, interactive=False)
+
+
+
+.. image:: tutorial1_files/tutorial1_24_0.png
+
+
+For more details, see `5. How to Log and Visualize
+Simulations <5.%20How%20to%20Log%20and%20Visualize%20Simulations.ipynb>`__.
diff --git a/readthedocs/tutorials/tutorial10.rst b/readthedocs/tutorials/tutorial10.rst
new file mode 100644
index 0000000..a39de37
--- /dev/null
+++ b/readthedocs/tutorials/tutorial10.rst
@@ -0,0 +1,505 @@
+
+10. Spatiocyte Simulations at Single-Molecule Resolution
+========================================================
+
+| We showed an example of E-Cell4 spatial representation.
+| Next let's simulate the models with more detailed spatial
+ representation called "single molecule resolution".
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+10.1. Spatiocyte Lattice-based Method
+-------------------------------------
+
+In spatical Gillespie method, we divided the ``Space`` into smaller
+``Space``, then we diffuse the molecules in the subvolumes. However, we
+treated the molecules in each subvolume just as the number of the
+molecules, and the location of the molecules are NOT determinated.
+
+In other words, the spatical resolution of spatical Gillespie method is
+equal to the side of a subvolume :math:`l`. To improve this resolution,
+we need to make the size of :math:`l` small. But in this method the
+:math:`l` must be larger than the (at least) 10 times the diameter of
+molecule :math:`R`.
+
+How can we improve the spatical resolution to the size of the molecule?
+The answer is the simulation with single-molecule resolution. This
+method simulate the molecule not with the number of the molecules, but
+with the spatical reaction diffusion of each molecule.
+
+E-Cell4 has multiple single-molecule resolution method, here we explain
+about Spatiocyte lattice-based method. Spatiocyte treats each molecule
+as hard spheres, and diffuses the molecules on hexagonal close-packed
+lattice.
+
+Spatiocyte has an ID for each molecule and the position of the molecule
+with single-molecule resolution. For the higher spatial resolution,
+Spatiocyte has 100 times smaller time-step than spatical Gillespie,
+because the time scale of diffusion increases with the square of the
+distance.
+
+Next, let's try the Spatiocyte method.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | B | C | {'D': '1'}
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ m = get_model()
+
+ w = spatiocyte.SpatiocyteWorld(Real3(1, 1, 1), 0.005) # The second argument is 'voxel_radius'.
+ w.bind_to(m)
+ w.add_molecules(Species('C'), 60)
+
+ sim = spatiocyte.SpatiocyteSimulator(w)
+ obs = FixedIntervalNumberObserver(0.1, ('A', 'B', 'C'))
+ sim.run(10, obs)
+
+There is a distinct difference in the second argument for
+``SpatiocyteWorld``. This is called ``voxel radius``. Spatiocyte defines
+the locations of the molecules with dividing the space with molecule
+size, and call the minimum unit for this space as ``Voxel``.
+
+In most cases the size of the molecule would be good for
+``voxel radius``. In this example, we set 5 :math:`\mathrm{nm}` as the
+radius of the molecule in the space with the side 1
+:math:`\mathrm{\mu m}` . It takes more time to simulate, but the result
+is same with ODE or Gillespie.
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs)
+
+
+
+.. image:: tutorial10_files/tutorial10_5_0.png
+
+
+10.2. The Diffusion Movement of Single Molecule
+-----------------------------------------------
+
+Next let's simulate single molecule diffusion to check the resolution.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | {'D': '1'}
+
+ m = get_model()
+
+ w = spatiocyte.SpatiocyteWorld(Real3(1, 1, 1), 0.005)
+ w.bind_to(m)
+
+ (pid, p), suc = w.new_particle(Species('A'), Real3(0.5, 0.5, 0.5))
+
+``new_particle`` method places a particle to a coordinate in
+``SpatiocyteWorld``, and returns the particle's ``ParticleID`` (``pid``)
+the information about the ``Particle`` (``p``), and verify whether the
+particle is cooked with (``suc``). If a particle is already placed in
+the coordinate, you can NOT place a particle over it and ``suc`` will be
+``False`` and fail.
+
+``p`` contains the particle position, species type, radius, and
+diffusion coefficient. You can inspect the ``p`` with the particle's ID,
+``pid``.
+
+Let's check ``p`` first.
+
+.. code:: ipython2
+
+ pid, p = w.get_particle(pid)
+ print(p.species().serial()) # must print: A
+ print(p.radius(), p.D()) # must print: (0.005, 1.0)
+ print(tuple(p.position())) # must print: (0.49806291436591293, 0.49652123150307814, 0.5)
+
+
+.. parsed-literal::
+
+ A
+ 0.005 1.0
+ (0.49806291436591293, 0.49652123150307814, 0.5)
+
+
+``get_particle`` method receives a particle ID and returns the ID and
+particle (of cource the ID are same with the given one). You can inspect
+the coordinate of the particle as ``Real3`` with ``position()`` method.
+It is hard to directly read the coordinate, here we printed it after
+converting to tuple. As you can see the tuple coodinate is slightly
+different from the original position given as a ``Real3``. This is
+because Spatiocyte can place the molecule only on the lattice.
+``SpatiocyteWorld`` places the molecule a center position of the nearest
+lattice for the argument ``Real3``.
+
+You can visualize the coordinate of the molecule with ``viz.plot_world``
+method, and check the molecule in the center of the World.
+
+.. code:: ipython2
+
+ viz.plot_world(w, interactive=False)
+ # viz.plot_world(w)
+
+
+
+.. image:: tutorial10_files/tutorial10_11_0.png
+
+
+And you can use ``FixedIntervalTrajectoryObserver`` to track the
+trajectory of molecular diffusion process.
+
+.. code:: ipython2
+
+ sim = spatiocyte.SpatiocyteSimulator(w)
+ obs = FixedIntervalTrajectoryObserver(0.002, (pid,))
+ sim.run(1, obs)
+ viz.plot_trajectory(obs, interactive=False)
+ # viz.plot_trajectory(obs)
+
+
+
+.. image:: tutorial10_files/tutorial10_13_0.png
+
+
+Here we visualized the trajectory with ``viz.plot_trajectory`` method,
+you can also obtain it as ``Real3`` list with ``data()`` method.
+
+.. code:: ipython2
+
+ print(len(obs.data())) # => 1
+ print(len(obs.data()[0])) # => 501
+
+
+.. parsed-literal::
+
+ 1
+ 501
+
+
+``data()`` method returns nested list. First index means the index of
+the particle. Second index means the index of the ``Real3``. In this
+case we threw just one particle, so the first result is ``1``, and next
+``501`` means time-series coordinate of the only one particle (initial
+coordinate and the coordinates in 1/0.002 = 500 time points).
+
+Also you can obtain the particles in bulk with ``list_particles_exact``
+method and a ``Species``.
+
+.. code:: ipython2
+
+ w.add_molecules(Species('A'), 5)
+
+ particles = w.list_particles_exact(Species('A'))
+ for pid, p in particles:
+ print(p.species().serial(), tuple(p.position()))
+
+
+.. parsed-literal::
+
+ A (0.9634659654947169, 0.9266471820493494, 0.625)
+ A (0.09797958971132714, 0.6841600689897065, 0.055)
+ A (0.43274318789169486, 0.06350852961085883, 0.03)
+ A (0.6776921621700127, 0.9988159656980526, 0.35000000000000003)
+ A (0.8328265125462806, 0.762102355330306, 0.04)
+ A (0.342928563989645, 0.6581793068761734, 0.58)
+
+
+Please remember ``list_particles_exact`` method, this method can be used
+for other World as well as ``add_molecules`` method.
+
+On a different note, in Spatiocyte proper method to inspect the single
+molecule is ``list_voxels_exact``, and the coordinate is described with
+index of voxel (not ``Real3``).
+
+10.3 The Diffusion Coefficient and the Second-order Reaction
+------------------------------------------------------------
+
+The models we have addressed contains a second-order reaction. Let's
+look at the relationship between this second-order reaction and the
+diffusion coefficient in Spatiocyte.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | B | C | {'D': '1'}
+
+ with reaction_rules():
+ A + B > C | 1.0
+
+ m = get_model()
+
+.. code:: ipython2
+
+ w = spatiocyte.SpatiocyteWorld(Real3(2, 1, 1), 0.005)
+ w.bind_to(m)
+ w.add_molecules(Species('A'), 120)
+ w.add_molecules(Species('B'), 120)
+
+ obs = FixedIntervalNumberObserver(0.005, ('A', 'B', 'C'))
+ sim = spatiocyte.SpatiocyteSimulator(w)
+ sim.run(1.0, obs)
+
+.. code:: ipython2
+
+ odew = ode.ODEWorld(Real3(2, 1, 1))
+ # odew.bind_to(m)
+ odew.add_molecules(Species('A'), 120)
+ odew.add_molecules(Species('B'), 120)
+
+ odeobs = FixedIntervalNumberObserver(0.005, ('A', 'B', 'C'))
+ odesim = ode.ODESimulator(m, odew)
+ odesim.run(1.0, odeobs)
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs, "-", odeobs, "--")
+
+
+
+.. image:: tutorial10_files/tutorial10_24_0.png
+
+
+Although we used faster kinetic constant than before, the result is
+same. But by contrast with ODE simulation, you can find the difference
+between them (solid line is ``spatiocyte``, dash line is ``ode``). Is
+this fault of Spatiocyte? (No) Actually Spatiocyte reaction rate
+couldn't be faster, while ODE reaction rate can be faster infinitely.
+
+This is caused by the difference between the definition of reaction rate
+constant in ODE solver and single molecule simulation method. The former
+is called "macroscopic" or "effective" reaction rate constant, the
+latter is called "microscopic" or "intrinsic" reaction rate constant.
+
+The "macroscopic" rate represents the reaction rate in mixed molecular
+state, meanwhile "microscopic" rate represents the reactivity in
+molecule collision. So in "microscopic" perspective, the first thing
+molecules need to react is collision. In Spatiocyte, however, you make
+this "microscopic" rate faster, you can NOT make the actual reaction
+rate faster than collision rate. This is called "diffusion-limited"
+condition. This is similar to what the molecules coordinated
+disproportionately need time to react.
+
+It is known that there is a relationship between this macroscopic rate
+constant :math:`k_\mathrm{on}` and microscopic rate constant :math:`k_a`
+in 3D space.
+
+:math:`\frac{1}{k_\mathrm{on}}=\frac{1}{k_a}+\frac{1}{4\pi RD_\mathrm{tot}},`
+
+where :math:`R` is the sum of two molecule's radius in collision,
+:math:`D_\mathrm{tot}` is the sum of diffusion coefficients.
+
+In the case of the above IPython Notebook cell,
+:math:`k_D=4\pi RD_\mathrm{tot}` is almost 0.25 and "microscopic" rate
+constant is 1.0. So the "macroscopic" rate constant is almost 0.2.
+(However unless you specify the configuration for Spatiocyte, the second
+order reaction rate must be slower than :math:`3\sqrt{2} RD`, and the
+dissociation constant :math:`k_D` is also :math:`3\sqrt{2} RD`. The
+single molecule simulation method can separate molecular "diffusion" and
+"reaction" in accurate manner contrary to ODE or Gillespie method
+supposed well mixed system (that is diffusion coefficient is infinite).
+However if the microscopic rate constant :math:`k_D` is small enough,
+the macroscopic rate constant is almost equal to microscopic one
+(reaction late-limit).
+
+10.4. The Structure in the Spatiocyte Method
+--------------------------------------------
+
+Next we explain a way to create a structure like cell membrane. Although
+The structure feature in E-Cell4 is still in development, Spatiocyte
+supports the structure on some level. Let's look a sphere structure as
+an example.
+
+To restrict the molecular diffusion inside of the sphere, first we
+create it.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | {'D': '1', 'location': 'C'}
+
+ m = get_model()
+
+.. code:: ipython2
+
+ w = spatiocyte.SpatiocyteWorld(Real3(1, 1, 1), 0.005)
+ w.bind_to(m)
+ sph = Sphere(Real3(0.5, 0.5, 0.5), 0.45)
+ print(w.add_structure(Species('C'), sph)) # will print 539805
+
+
+.. parsed-literal::
+
+ 539805
+
+
+Visualize the state of the ``World``.
+
+.. code:: ipython2
+
+ viz.plot_world(w, interactive=False)
+ # viz.plot_world(w)
+
+
+
+.. image:: tutorial10_files/tutorial10_32_0.png
+
+
+The ``Sphere`` class first argument is the center of the sphere, and
+second argument is the radius. Then we created and added a ``Species``
+named ``C``. The structure in the Spatiocyte method is described by
+filling the space with the ``Voxel``. In the example above, the
+``Voxel``\ s in the sphere are occupied with ``Species`` named ``C``.
+
+You can see those distribution with ``viz.plot_world`` as above.
+(However, the number of the species is too large to visualize all. So we
+plot only a part of it, but actually the sphere is fully occupied with
+the ``Species``.)
+
+Next we create Species moving inside this sphere. To that end we give
+``location`` attribute to the ``Species``. After that, you just throw-in
+molecules to the ``World`` with ``add_molecules`` function.
+
+.. code:: ipython2
+
+ w.add_molecules(Species('A'), 120)
+
+.. code:: ipython2
+
+ viz.plot_world(w, species_list=('A',), interactive=False) # visualize A-molecules only
+ # viz.plot_world(w, species_list=('A',)) # visualize A-molecules only
+
+
+
+.. image:: tutorial10_files/tutorial10_35_0.png
+
+
+Now we restricted the trajectories of ``Species`` ``A`` on the structure
+of Species ``C``, and ``add_molecules`` works like that. As a note, you
+need to create the structure before ``add_molecule``.
+
+We can use ``FixedIntervalTrajectoryObserver`` to check the restriction
+of the diffusion area.
+
+.. code:: ipython2
+
+ pid_list = [pid for pid, p in w.list_particles(Species('A'))[: 10]]
+ obs = FixedIntervalTrajectoryObserver(1e-3, pid_list)
+ sim = spatiocyte.SpatiocyteSimulator(w)
+ sim.run(1, obs)
+ viz.plot_trajectory(obs, interactive=False)
+ # viz.plot_trajectory(obs)
+
+
+
+.. image:: tutorial10_files/tutorial10_37_0.png
+
+
+``pid_list`` is a list of the first 10 ``ParticleID``\ s of ``A``
+molecules. The trajectories are colored by this 10 species. Certainly
+the trajectories are restricted in the sphere.
+
+10.5 The structure and the reaction
+-----------------------------------
+
+At the end, we explain about molecular translocation among the
+structures.
+
+A ``Species`` without ``location`` attribute is not an member of any
+structures. In the example above, if you do NOT write ``location``
+attribute with Species ``A``, ``A`` is placed outside of the sphere.
+
+Next let's create a planar surface structure. To create a surface, we
+need to use three Real3, those are original point (``origin``) and two
+axis vector (``unit0``, ``unit1``):
+``ps = PlanarSurface(origin, unit0, unit1)``.
+
+Suppose Species ``A`` on the surface, ``ps``, and a normal Species
+``B``.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | {'D': '0.1', 'location': 'M'}
+ B | {'D': '1'}
+
+ m = get_model()
+
+ w = spatiocyte.SpatiocyteWorld(Real3(1, 1, 1))
+ w.bind_to(m)
+
+ origin = Real3(0, 0, 0.5)
+ unit0 = Real3(1, 0, 0)
+ unit1 = Real3(0, 1, 0)
+ w.add_structure(
+ Species('M'), PlanarSurface(origin, unit0, unit1)) # Create a structure first
+
+ w.add_molecules(Species('B'), 480) # Throw-in B-molecules
+
+.. code:: ipython2
+
+ viz.plot_world(w, species_list=('B', 'M'), interactive=False)
+ # viz.plot_world(w, species_list=('B', 'M'))
+
+
+
+.. image:: tutorial10_files/tutorial10_41_0.png
+
+
+It might be hard to see them, but actually the ``Species`` ``B`` are
+placed only not on a surface. Then how can we make absorbed this
+``Species`` ``B`` to a surface ``M`` and synthesize a ``Species`` ``A``.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | {'D': '0.1', 'location': 'M'}
+ B | {'D': '1'}
+
+ with reaction_rules():
+ B + M == A | (1.0, 1.5)
+
+ m = get_model()
+
+This means that a ``Species`` ``B`` becomes ``A`` when ``B`` collides
+with a structure ``M``. On the other hand, a species ``A`` dissociates
+from the structure, and becomes ``M`` and ``B`` on as the reverse
+reaction direction.
+
+Now you can simulate this model with a structure.
+
+.. code:: ipython2
+
+ w.bind_to(m)
+
+ sim = spatiocyte.SpatiocyteSimulator(w)
+ obs = NumberObserver(('A', 'B'))
+ sim.run(2, obs)
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs)
+ viz.plot_world(w, species_list=('A', 'B'), interactive=False)
+ # viz.plot_world(w, species_list=('A', 'B'))
+
+
+
+.. image:: tutorial10_files/tutorial10_46_0.png
+
+
+
+.. image:: tutorial10_files/tutorial10_46_1.png
+
+
+In the dissociation from a structure, you can skip to write the
+structure. Thus, ``A > B`` just means the same as ``A > B + M`` in the
+above. But in the binding, you can **NOT**. Because it is impossible to
+create ``A`` from ``B`` with no ``M`` around there. By contrast the
+species ``A`` wherever on the sphere ``M`` can create the species ``B``.
+The first order reaction occurs in either presence or absence of the
+structure. But, in the case of the binding, the second order reaction
+turns into the first order reaction and the meaning of rate constant
+also changes if you ignore ``M`` in the left-hand side.
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+
+2. How to Build a Model
+=======================
+
+``Model`` is composed of a set of ``Species`` and ``ReactionRule``\ s.
+
+- ``Species`` describes a molecule entitie (e.g. a type or state of a
+ protein) in the model. ``Species`` also has its attributes like the
+ size.
+- ``ReactionRule`` describes the interactions between ``Species`` (e.g.
+ binding and unbinding).
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+2.1. Species
+------------
+
+``Species`` can be generated with its name:
+
+.. code:: ipython2
+
+ sp1 = Species("A")
+ print(sp1.serial())
+
+
+.. parsed-literal::
+
+ A
+
+
+A name of ``Species`` (called ``serial``) has a number of naming rules.
+It requires attention to use special symbols (e.g. parenthesis ``()``,
+dot ``.``, underbar ``_``), numbers and brank.
+
+``Species`` has a set of APIs for handling its attributes:
+
+.. code:: ipython2
+
+ sp1.set_attribute("radius", "0.005")
+ sp1.set_attribute("D", "1")
+ sp1.set_attribute("location", "cytoplasm")
+ print(sp1.get_attribute("radius"))
+ sp1.remove_attribute("radius")
+ print(sp1.has_attribute("radius"))
+
+
+.. parsed-literal::
+
+ 0.005
+ False
+
+
+The arguments in ``set_attribute`` is the name of attribute and its
+value. Both of them have to be string. There is a shortcut to set the
+attributes above at once because ``radius``, ``D`` (a diffusion
+coefficient) and ``location`` are frequently used.
+
+.. code:: ipython2
+
+ sp1 = Species("A", "0.005", "1", "cytoplasm") # serial, radius, D, location
+
+The equality between ``Species`` is just evaluated based on their
+serial:
+
+.. code:: ipython2
+
+ print(Species("A") == Species("B"), Species("A") == Species("A"))
+
+
+.. parsed-literal::
+
+ False True
+
+
+A Species consists of one or more UnitSpecies:
+
+.. code:: ipython2
+
+ sp1 = Species()
+ usp1 = UnitSpecies("C")
+ print(usp1.serial())
+ sp1.add_unit(usp1)
+ sp1.add_unit(UnitSpecies("A"))
+ sp1.add_unit(UnitSpecies("B"))
+ print(sp1.serial(), sp1.num_units())
+
+
+.. parsed-literal::
+
+ C
+ C.A.B 3
+
+
+A Species can be reproduced from a serial. In a serial, all serials of
+UnitSpecies are joined with the separator, dot ``.``. The comparison
+between Species **matters** the oder of UnitSpecies in each Species.
+
+.. code:: ipython2
+
+ sp1 = Species("C.A.B")
+ print(sp1.serial())
+ print(Species("A.B.C") == Species("C.A.B"))
+ print(Species("A.B.C") == Species("A.B.C"))
+
+
+.. parsed-literal::
+
+ C.A.B
+ False
+ True
+
+
+``UnitSpecies`` can have sites. Sites consists of a ``name``, ``state``
+and ``bond``, and are sorted automatically in ``UnitSpecies``. ``name``
+must be unique in a ``UnitSpecies``. All the value have to be string. Do
+not include parenthesis, dot and blank, and not start from numbers
+except for ``bond``.
+
+.. code:: ipython2
+
+ usp1 = UnitSpecies("A")
+ usp1.add_site("us", "u", "")
+ usp1.add_site("ps", "p", "_")
+ usp1.add_site("bs", "", "_")
+ print(usp1.serial())
+
+
+.. parsed-literal::
+
+ A(bs^_,ps=p^_,us=u)
+
+
+``UnitSpecies`` can be also reproduced from its serial. Please be
+careful with the order of sites where a site with a state must be placed
+after sites with no state specification:
+
+.. code:: ipython2
+
+ usp1 = UnitSpecies()
+ usp1.deserialize("A(bs^_, us=u, ps=p^_)")
+ print(usp1.serial())
+
+
+.. parsed-literal::
+
+ A(bs^_,ps=p^_,us=u)
+
+
+Of course, a site of ``UnitSpecies`` is available even in ``Species``'
+serial.
+
+.. code:: ipython2
+
+ sp1 = Species("A(bs^1, ps=u).A(bs, ps=p^1)")
+ print(sp1.serial())
+ print(sp1.num_units())
+
+
+.. parsed-literal::
+
+ A(bs^1,ps=u).A(bs,ps=p^1)
+ 2
+
+
+The information (``UnitSpecies`` and its ``site``) is used for
+rule-based modeling. The way of rule-based modeling in E-Cell4 will be
+explained in `7. Introduction of Rule-based
+Modeling <7.%20Introduction%20of%20Rule-based%20Modeling.ipynb>`__.
+
+2.2. ReactionRule
+-----------------
+
+``ReactionRule`` consists of ``reactants``, ``products`` and ``k``.
+``reactants`` and ``products`` are a list of ``Species``, and ``k`` is a
+kinetic rate given as a floating number.
+
+.. code:: ipython2
+
+ rr1 = ReactionRule()
+ rr1.add_reactant(Species("A"))
+ rr1.add_reactant(Species("B"))
+ rr1.add_product(Species("C"))
+ rr1.set_k(1.0)
+
+Here is a binding reaction from ``A`` and ``B`` to ``C``. In this
+reaction definition, you don't need to set attributes to ``Species``.
+This is equivalent to call an utility function as follows:
+``create_binding_reaction_rule(Species("A"), Species("B"), Species("C"), 1.0)``.
+
+To inspect ``ReactionRule``, ``as_string`` function is available:
+
+.. code:: ipython2
+
+ rr1 = create_binding_reaction_rule(Species("A"), Species("B"), Species("C"), 1.0)
+ print(rr1.as_string())
+
+
+.. parsed-literal::
+
+ A+B>C|1
+
+
+You can also provide components to the constructor:
+
+.. code:: ipython2
+
+ rr1 = ReactionRule([Species("A"), Species("B")], [Species("C")], 1.0)
+ print(rr1.as_string())
+
+
+.. parsed-literal::
+
+ A+B>C|1
+
+
+In general, ``ReactionRule`` suggests a mass action reaction with rate
+``k``. ``ode`` solver also supports rate laws thought it's under
+development yet. ``ode.ODERatelaw`` is explained in `6. How to Solve
+ODEs with Rate Law
+Functions <6.%20How%20to%20Solve%20ODEs%20with%20Rate%20Law%20Functions.ipynb>`__.
+
+2.3. NetworkModel
+-----------------
+
+Now you have known how to create components of ``Model``. Next let's
+register these components to ``Model``.
+
+.. code:: ipython2
+
+ sp1 = Species("A", "0.005", "1")
+ sp2 = Species("B", "0.005", "1")
+ sp3 = Species("C", "0.01", "0.5")
+
+.. code:: ipython2
+
+ rr1 = create_binding_reaction_rule(Species("A"), Species("B"), Species("C"), 0.01)
+ rr2 = create_unbinding_reaction_rule(Species("C"), Species("A"), Species("B"), 0.3)
+
+``NetworkModel`` has interfaces to register ``Species`` and
+``ReactionRule`` named ``add_species_attribute`` and
+``add_reaction_rule``.
+
+.. code:: ipython2
+
+ m1 = NetworkModel()
+ m1.add_species_attribute(sp1)
+ m1.add_species_attribute(sp2)
+ m1.add_species_attribute(sp3)
+ m1.add_reaction_rule(rr1)
+ m1.add_reaction_rule(rr2)
+
+Here is a simple model with binding and unbinding reactions. To inspect
+``Model``, ``species_attributes`` and ``reaction_rules`` is available:
+
+.. code:: ipython2
+
+ print([sp.serial() for sp in m1.species_attributes()])
+ print([rr.as_string() for rr in m1.reaction_rules()])
+
+
+.. parsed-literal::
+
+ ['A', 'B', 'C']
+ ['A+B>C|0.01', 'C>A+B|0.3']
+
+
+``Species``' attributes in ``Model`` are indispensable for spatial
+simulations, but not necessarily needed for non-spatial algorithms, i.e.
+``gillespie`` and ``ode``. The attribute pushed first has higher
+priority than one pushed later. You can also attribute a ``Species``
+based on the attributes in a ``Model``.
+
+.. code:: ipython2
+
+ sp1 = Species("A")
+ print(sp1.has_attribute("radius"))
+ sp2 = m1.apply_species_attributes(sp1)
+ print(sp2.has_attribute("radius"))
+ print(sp2.get_attribute("radius"))
+
+
+.. parsed-literal::
+
+ False
+ True
+ 0.005
+
+
+All functions related to ``Species``, ``ReactionRule`` and
+``NetworkModel`` above are available even on C++ in the same way.
+
+You can solve this model with ``run_simulation`` as explained in `1.
+Brief Tour of E-Cell4
+Simulations <1.%20Brief%20Tour%20of%20E-Cell4%20Simulations.ipynb>`__:
+
+.. code:: ipython2
+
+ run_simulation(10.0, model=m1, y0={'C': 60})
+
+
+
+.. image:: tutorial2_files/tutorial2_38_0.png
+
+
+2.4. Python Utilities to Build a Model
+--------------------------------------
+
+As shown in `1. Brief Tour of E-Cell4
+Simulations <1.%20Brief%20Tour%20of%20E-Cell4%20Simulations.ipynb>`__,
+E-Cell4 also provides the easier way to build a model using ``with``
+statement:
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | B | {'radius': '0.005', 'D': '1'}
+ C | {'radius': '0.01', 'D': '0.5'}
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ m1 = get_model()
+
+For reversible reactions, ``<>`` is also available instead of ``==`` on
+Python 2, but deprecated on Python3. In the ``with`` statement,
+undeclared variables are automaticaly assumed to be a ``Species``. Any
+Python variables, functions and statement are available even in the
+``with`` block.
+
+.. code:: ipython2
+
+ from math import log
+
+ ka, kd, kf = 0.01, 0.3, 0.1
+ tau = 10.0
+
+ with reaction_rules():
+ E0 + S == ES | (ka, kd)
+
+ if tau > 0:
+ ES > E1 + P | kf
+ E1 > E0 | log(2) / tau
+ else:
+ ES > E0 + P | kf
+
+ m1 = get_model()
+ del ka, kd, kf, tau
+
+Meanwhile, once some variable is declared even outside the block, you
+can not use its name as a ``Species`` as follows:
+
+.. code:: ipython2
+
+ A = 10
+
+ try:
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+ except Exception as e:
+ print(repr(e))
+
+ del A
+
+
+.. parsed-literal::
+
+ RuntimeError('invalid expression; "10" given',)
+
+
+where ``A + B == C`` exactly means ``10 + B == C``.
+
+In the absence of left or right hand side of ``ReactionRule`` like
+synthesis or degradation, you may want to describe like:
+
+.. code:: python
+
+ with reaction_rules():
+ A > | 1.0 # XXX: will raise SyntaxError
+ > A | 1.0 # XXX: will raise SyntaxError
+
+However, they are not accepted because of ``SyntaxError`` on Python. To
+describe these cases, a special operator, tilde ``~``, is available.
+``~`` sets a stoichiometric coefficient of the following ``Species`` as
+zero, which means the ``Species`` is just ignored in the
+``ReactionRule``.
+
+.. code:: ipython2
+
+ with reaction_rules():
+ ~A > A | 2.0 # equivalent to `create_synthesis_reaction_rule`
+ A > ~A | 1.0 # equivalent to `create_degradation_reaction_rule`
+
+ m1 = get_model()
+ print([rr.as_string() for rr in m1.reaction_rules()])
+
+
+.. parsed-literal::
+
+ ['>A|2', 'A>|1']
+
+
+The following ``Species``' name is not necessarily needed to be the same
+as others. The model above describes :math:`[A]'=2-[A]`:
+
+.. code:: ipython2
+
+ from math import exp
+ run_simulation(10.0, model=m1, opt_args=['-', lambda t: 2.0 * (1 - exp(-t)), '--'])
+
+
+
+.. image:: tutorial2_files/tutorial2_48_0.png
+
+
+A chain of serial reactions can be described in one line. To split a
+line into two or more physical lines, wrap lines in a parenthesis:
+
+.. code:: ipython2
+
+ with reaction_rules():
+ (E + S == ES | (0.5, 1.0)
+ > E + P | 1.5)
+
+ m1 = get_model()
+ print([rr.as_string() for rr in m1.reaction_rules()])
+
+
+.. parsed-literal::
+
+ ['E+S>ES|0.5', 'ES>E+S|1', 'ES>E+P|1.5']
+
+
+The method uses global variables in ``ecell4.util.decorator`` (e.g.
+``REACTION_RULES``) to cache objects created in the ``with`` statement:
+
+.. code:: ipython2
+
+ import ecell4.util.decorator
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ print(ecell4.util.decorator.REACTION_RULES) #XXX: Only for debugging
+ get_model()
+ print(ecell4.util.decorator.REACTION_RULES) #XXX: Only for debugging
+
+
+.. parsed-literal::
+
+ [<ecell4.core.ReactionRule object at 0x7f9471af5fd8>, <ecell4.core.ReactionRule object at 0x7f9471af5990>]
+ []
+
+
+For the modularity in building ``Model``, decorator functions are also
+usefull.
+
+.. code:: ipython2
+
+ @species_attributes
+ def attrgen1(radius, D):
+ A | B | {'radius': str(radius), 'D': str(D)}
+ C | {'radius': str(radius * 2), 'D': str(D * 0.5)}
+
+ @reaction_rules
+ def rrgen1(kon, koff):
+ A + B == C | (kon, koff)
+
+ attrs1 = attrgen1(0.005, 1)
+ rrs1 = rrgen1(0.01, 0.3)
+ print(attrs1)
+ print(rrs1)
+
+
+.. parsed-literal::
+
+ [<ecell4.core.Species object at 0x7f9471af5990>, <ecell4.core.Species object at 0x7f9471af5fd8>, <ecell4.core.Species object at 0x7f9471af5f60>]
+ [<ecell4.core.ReactionRule object at 0x7f9471af5f00>, <ecell4.core.ReactionRule object at 0x7f9471af5ee8>]
+
+
+Do **not** add parenthesis after decorators in contrast to the case of
+the ``with`` statement. The functions decorated by ``reaction_rules``
+and ``species_attributes`` return a list of ``ReactionRule``\ s and
+``Species`` respectively. The list can be registered to ``Model`` at
+once by using ``add_reaction_rules`` and ``add_species_attributes``.
+
+.. code:: ipython2
+
+ m1 = NetworkModel()
+ m1.add_species_attributes(attrs1)
+ m1.add_reaction_rules(rrs1)
+ print(m1.num_reaction_rules())
+
+
+.. parsed-literal::
+
+ 2
+
+
+This method is modular and reusable relative to the way using ``with``
+statement.
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+
+3. How to Setup the Initial Condition
+=====================================
+
+Here, we explain the basics of ``World`` classes. In E-Cell4, six types
+of World classes are offically supported now:
+``spatiocyte.SpatiocyteWorld``, ``egfrd.EGFRDWorld``, ``bd.BDWorld``,
+``meso.MesoscopicWorld``, ``gillespie.GillespieWorld``, and
+``ode.ODEWorld``.
+
+In the most of softwares, the initial condition is supposed to be a part
+of ``Model``. But, in E-Cell4, the initial condition must be set up as
+``World`` separately from ``Model``. ``World`` stores an information
+about the state at a time point, such as a current time, the number of
+molecules, coordinate of molecules, structures, and random number
+generator. Meanwhile, ``Model`` contains the type of interactions
+between molecules and the common properties of molecules.
+
+.. code:: ipython2
+
+ import ecell4
+
+3.1. Common APIs of World
+-------------------------
+
+Even though ``World`` describes the spatial representation specific to
+the corresponding algorithm, it has compatible APIs. In this section,
+the common interfaces of six ``World`` classes are introduced.
+
+.. code:: ipython2
+
+ from ecell4.core import *
+ from ecell4.gillespie import GillespieWorld
+ from ecell4.ode import ODEWorld
+ from ecell4.spatiocyte import SpatiocyteWorld
+ from ecell4.bd import BDWorld
+ from ecell4.meso import MesoscopicWorld
+ from ecell4.egfrd import EGFRDWorld
+
+``World`` classes accept different sets of arguments in the constructor,
+which determine the parameters specific to the algorithm. However, at
+least, all ``World`` classes can be instantiated only with their size,
+named ``edge_lengths``. The type of ``edge_lengths`` is ``Real3``, which
+represents a triplet of ``Real``\ s. In E-Cell4, all 3-dimensional
+positions are treated as a ``Real3``. See also `8. More about 1. Brief
+Tour of E-Cell4
+Simulations <8.%20More%20about%201.%20Brief%20Tour%20of%20E-Cell4%20Simulations.ipynb>`__.
+
+.. code:: ipython2
+
+ edge_lengths = Real3(1, 2, 3)
+ w1 = GillespieWorld(edge_lengths)
+ w2 = ODEWorld(edge_lengths)
+ w3 = SpatiocyteWorld(edge_lengths)
+ w4 = BDWorld(edge_lengths)
+ w5 = MesoscopicWorld(edge_lengths)
+ w6 = EGFRDWorld(edge_lengths)
+
+``World`` has getter methods for the size and volume.
+
+.. code:: ipython2
+
+ print(tuple(w1.edge_lengths()), w1.volume())
+ print(tuple(w2.edge_lengths()), w2.volume())
+ print(tuple(w3.edge_lengths()), w3.volume())
+ print(tuple(w4.edge_lengths()), w4.volume())
+ print(tuple(w5.edge_lengths()), w5.volume())
+ print(tuple(w6.edge_lengths()), w6.volume())
+
+
+.. parsed-literal::
+
+ (1.0, 2.0, 3.0) 6.0
+ (1.0, 2.0, 3.0) 6.0
+ (1.0, 2.0, 3.0) 6.0
+ (1.0, 2.0, 3.0) 6.0
+ (1.0, 2.0, 3.0) 6.0
+ (1.0, 2.0, 3.0) 6.0
+
+
+Next, let's add molecules into the World. Here, you must give
+``Species`` attributed with "radius" and "D" for ``EGFRDWorld``,
+``BDWorld`` or ``SpatiocyteWorld`` to tell the shape of molecules.
+Positions of the molecules are randomly determined in the ``World`` if
+needed.
+
+.. code:: ipython2
+
+ sp1 = Species("A", "0.0025", "1")
+ w1.add_molecules(sp1, 10)
+ w2.add_molecules(sp1, 10)
+ w3.add_molecules(sp1, 10)
+ w4.add_molecules(sp1, 10)
+ w5.add_molecules(sp1, 10)
+ w6.add_molecules(sp1, 10)
+
+Once binding a ``NetworkModel`` to the ``World``, you don't need to give
+attributes explicitly. The ``World`` will ask attributes to the bound
+``NetworkModel``.
+
+.. code:: ipython2
+
+ m = NetworkModel()
+ m.add_species_attribute(Species("A", "0.0025", "1"))
+ m.add_species_attribute(Species("B", "0.0025", "1"))
+
+ w1.bind_to(m)
+ w2.bind_to(m)
+ w3.bind_to(m)
+ w4.bind_to(m)
+ w5.bind_to(m)
+ w6.bind_to(m)
+ w1.add_molecules(Species("B"), 20)
+ w2.add_molecules(Species("B"), 20)
+ w3.add_molecules(Species("B"), 20)
+ w4.add_molecules(Species("B"), 20)
+ w5.add_molecules(Species("B"), 20)
+ w6.add_molecules(Species("B"), 20)
+
+Similarly, ``remove_molecules`` and ``num_molecules_exact`` are also
+available.
+
+.. code:: ipython2
+
+ w1.remove_molecules(Species("B"), 5)
+ w2.remove_molecules(Species("B"), 5)
+ w3.remove_molecules(Species("B"), 5)
+ w4.remove_molecules(Species("B"), 5)
+ w5.remove_molecules(Species("B"), 5)
+ w6.remove_molecules(Species("B"), 5)
+
+.. code:: ipython2
+
+ print(w1.num_molecules_exact(Species("A")), w2.num_molecules_exact(Species("A")), w3.num_molecules_exact(Species("A")), w4.num_molecules_exact(Species("A")), w5.num_molecules_exact(Species("A")), w6.num_molecules_exact(Species("A")))
+ print(w1.num_molecules_exact(Species("B")), w2.num_molecules_exact(Species("B")), w3.num_molecules_exact(Species("B")), w4.num_molecules_exact(Species("B")), w5.num_molecules_exact(Species("B")), w6.num_molecules_exact(Species("B")))
+
+
+.. parsed-literal::
+
+ 10 10 10 10 10 10
+ 15 15 15 15 15 15
+
+
+``num_molecules`` also count the number of molecules, but returns all
+the number matched with the given ``Species`` in the rule-based way.
+When all ``Species`` in the ``World`` has no site and bond,
+``num_molecules`` is almost same with ``num_molecules_exact``.
+
+.. code:: ipython2
+
+ print(w1.num_molecules(Species("A")), w2.num_molecules(Species("A")), w3.num_molecules(Species("A")), w4.num_molecules(Species("A")), w5.num_molecules(Species("A")), w6.num_molecules(Species("A")))
+ print(w1.num_molecules(Species("B")), w2.num_molecules(Species("B")), w3.num_molecules(Species("B")), w4.num_molecules(Species("B")), w5.num_molecules(Species("B")), w6.num_molecules(Species("B")))
+
+
+.. parsed-literal::
+
+ 10 10 10 10 10 10
+ 15 15 15 15 15 15
+
+
+``World`` also owns a simulation time.
+
+.. code:: ipython2
+
+ print(w1.t(), w2.t(), w3.t(), w4.t(), w5.t(), w6.t())
+ w1.set_t(1.0)
+ w2.set_t(1.0)
+ w3.set_t(1.0)
+ w4.set_t(1.0)
+ w5.set_t(1.0)
+ w6.set_t(1.0)
+ print(w1.t(), w2.t(), w3.t(), w4.t(), w5.t(), w6.t())
+
+
+.. parsed-literal::
+
+ 0.0 0.0 0.0 0.0 0.0 0.0
+ 1.0 1.0 1.0 1.0 1.0 1.0
+
+
+Finally, you can ``save`` and ``load`` the state of a ``World``
+into/from a HDF5 file.
+
+.. code:: ipython2
+
+ w1.save("gillespie.h5")
+ w2.save("ode.h5")
+ w3.save("spatiocyte.h5")
+ w4.save("bd.h5")
+ w5.save("meso.h5")
+ w6.save("egfrd.h5")
+ del w1, w2, w3, w4, w5, w6
+
+.. code:: ipython2
+
+ w1 = GillespieWorld()
+ w2 = ODEWorld()
+ w3 = SpatiocyteWorld()
+ w4 = BDWorld()
+ w5 = MesoscopicWorld()
+ w6 = EGFRDWorld()
+ print(w1.t(), tuple(w1.edge_lengths()), w1.volume(), w1.num_molecules(Species("A")), w1.num_molecules(Species("B")))
+ print(w2.t(), tuple(w2.edge_lengths()), w2.volume(), w2.num_molecules(Species("A")), w2.num_molecules(Species("B")))
+ print(w3.t(), tuple(w3.edge_lengths()), w3.volume(), w3.num_molecules(Species("A")), w3.num_molecules(Species("B")))
+ print(w4.t(), tuple(w4.edge_lengths()), w4.volume(), w4.num_molecules(Species("A")), w4.num_molecules(Species("B")))
+ print(w5.t(), tuple(w5.edge_lengths()), w5.volume(), w5.num_molecules(Species("A")), w5.num_molecules(Species("B")))
+ print(w6.t(), tuple(w6.edge_lengths()), w6.volume(), w6.num_molecules(Species("A")), w6.num_molecules(Species("B")))
+
+
+.. parsed-literal::
+
+ 0.0 (1.0, 1.0, 1.0) 1.0 0 0
+ 0.0 (1.0, 1.0, 1.0) 1.0 0 0
+ 0.0 (1.0, 1.0, 1.0) 1.0 0 0
+ 0.0 (1.0, 1.0, 1.0) 1.0 0 0
+ 0.0 (1.0, 1.0, 1.0) 1.0 0 0
+ 0.0 (1.0, 1.0, 1.0) 1.0 0 0
+
+
+.. code:: ipython2
+
+ w1.load("gillespie.h5")
+ w2.load("ode.h5")
+ w3.load("spatiocyte.h5")
+ w4.load("bd.h5")
+ w5.load("meso.h5")
+ w6.load("egfrd.h5")
+ print(w1.t(), tuple(w1.edge_lengths()), w1.volume(), w1.num_molecules(Species("A")), w1.num_molecules(Species("B")))
+ print(w2.t(), tuple(w2.edge_lengths()), w2.volume(), w2.num_molecules(Species("A")), w2.num_molecules(Species("B")))
+ print(w3.t(), tuple(w3.edge_lengths()), w3.volume(), w3.num_molecules(Species("A")), w3.num_molecules(Species("B")))
+ print(w4.t(), tuple(w4.edge_lengths()), w4.volume(), w4.num_molecules(Species("A")), w4.num_molecules(Species("B")))
+ print(w5.t(), tuple(w5.edge_lengths()), w5.volume(), w5.num_molecules(Species("A")), w5.num_molecules(Species("B")))
+ print(w6.t(), tuple(w6.edge_lengths()), w6.volume(), w6.num_molecules(Species("A")), w6.num_molecules(Species("B")))
+ del w1, w2, w3, w4, w5, w6
+
+
+.. parsed-literal::
+
+ 1.0 (1.0, 2.0, 3.0) 6.0 10 15
+ 1.0 (1.0, 2.0, 3.0) 6.0 10 15
+ 1.0 (1.0, 2.0, 3.0) 6.0 10 15
+ 1.0 (1.0, 2.0, 3.0) 6.0 10 15
+ 1.0 (1.0, 2.0, 3.0) 6.0 10 15
+ 1.0 (1.0, 2.0, 3.0) 6.0 10 15
+
+
+All the ``World`` classes also accept a HDF5 file name as an unique
+argument of the constructor.
+
+.. code:: ipython2
+
+ print(GillespieWorld("gillespie.h5").t())
+ print(ODEWorld("ode.h5").t())
+ print(SpatiocyteWorld("spatiocyte.h5").t())
+ print(BDWorld("bd.h5").t())
+ print(MesoscopicWorld("meso.h5").t())
+ print(EGFRDWorld("egfrd.h5").t())
+
+
+.. parsed-literal::
+
+ 1.0
+ 1.0
+ 1.0
+ 1.0
+ 1.0
+ 1.0
+
+
+3.2. How to Get Positions of Molecules
+--------------------------------------
+
+``World`` has the common functions to access coordinates of molecules
+too.
+
+.. code:: ipython2
+
+ w1 = GillespieWorld()
+ w2 = ODEWorld()
+ w3 = SpatiocyteWorld()
+ w4 = BDWorld()
+ w5 = MesoscopicWorld()
+ w6 = EGFRDWorld()
+
+First, you can place a molecule at the certain position with
+``new_particle``.
+
+.. code:: ipython2
+
+ sp1 = Species("A", "0.0025", "1")
+ pos = Real3(0.5, 0.5, 0.5)
+ (pid1, p1), suc1 = w1.new_particle(sp1, pos)
+ (pid2, p2), suc2 = w2.new_particle(sp1, pos)
+ (pid3, p3), suc3 = w3.new_particle(sp1, pos)
+ (pid4, p4), suc4 = w4.new_particle(sp1, pos)
+ (pid5, p5), suc5 = w5.new_particle(sp1, pos)
+ (pid6, p6), suc6 = w6.new_particle(sp1, pos)
+
+``new_particle`` returns a particle created and whether it's succeeded
+or not. However the resolution in representation of molecules differs.
+For example, ``GillespieWorld`` has almost no information about the
+coordinate of molecules. Thus, it simply ignores the given position, and
+just counts up the number of molecules here.
+
+``ParticleID`` is a pair of ``Integer``\ s named ``lot`` and ``serial``.
+
+.. code:: ipython2
+
+ print(pid6.lot(), pid6.serial())
+ print(pid6 == ParticleID((0, 1)))
+
+
+.. parsed-literal::
+
+ 0 1
+ True
+
+
+Particle simulators, i.e. ``spatiocyte``, ``bd`` and ``egfrd``, provide
+an interface to access a particle by its id. ``has_particle`` returns if
+a particles exists or not for the given ``ParticleID``.
+
+.. code:: ipython2
+
+ # print(w1.has_particle(pid1))
+ # print(w2.has_particle(pid2))
+ print(w3.has_particle(pid3)) # => True
+ print(w4.has_particle(pid4)) # => True
+ # print(w5.has_particle(pid5))
+ print(w6.has_particle(pid6)) # => True
+
+
+.. parsed-literal::
+
+ True
+ True
+ True
+
+
+After checking the existency, you can get the partcle by
+``get_particle`` as follows.
+
+.. code:: ipython2
+
+ # pid1, p1 = w1.get_particle(pid1)
+ # pid2, p2 = w2.get_particle(pid2)
+ pid3, p3 = w3.get_particle(pid3)
+ pid4, p4 = w4.get_particle(pid4)
+ # pid5, p5 = w5.get_particle(pid5)
+ pid6, p6 = w6.get_particle(pid6)
+
+``Particle`` consists of ``species``, ``position``, ``radius`` and
+``D``.
+
+.. code:: ipython2
+
+ # print(p1.species().serial(), tuple(p1.position()), p1.radius(), p1.D())
+ # print(p2.species().serial(), tuple(p2.position()), p2.radius(), p2.D())
+ print(p3.species().serial(), tuple(p3.position()), p3.radius(), p3.D())
+ print(p4.species().serial(), tuple(p4.position()), p4.radius(), p4.D())
+ # print(p5.species().serial(), tuple(p5.position()), p5.radius(), p5.D())
+ print(p6.species().serial(), tuple(p6.position()), p6.radius(), p6.D())
+
+
+.. parsed-literal::
+
+ A (0.5062278801751902, 0.5080682368868706, 0.5) 0.0025 1.0
+ A (0.5, 0.5, 0.5) 0.0025 1.0
+ A (0.5, 0.5, 0.5) 0.0025 1.0
+
+
+In the case of ``spatiocyte``, a particle position is automatically
+round to the center of the voxel nearest to the given position.
+
+You can even move the position of the particle. ``update_particle``
+replace the particle specified with the given ``ParticleID`` with the
+given ``Particle`` and return ``False``. If no corresponding particle is
+found, create new particle and return ``True``. If you give a
+``Particle`` with the different type of ``Species``, the ``Species`` of
+the ``Particle`` will be also changed.
+
+.. code:: ipython2
+
+ newp = Particle(sp1, Real3(0.3, 0.3, 0.3), 0.0025, 1)
+ # print(w1.update_particle(pid1, newp))
+ # print(w2.update_particle(pid2, newp))
+ print(w3.update_particle(pid3, newp))
+ print(w4.update_particle(pid4, newp))
+ # print(w5.update_particle(pid5, newp))
+ print(w6.update_particle(pid6, newp))
+
+
+.. parsed-literal::
+
+ False
+ False
+ False
+
+
+``list_particles`` and ``list_particles_exact`` return a list of pairs
+of ``ParticleID`` and ``Particle`` in the ``World``. ``World``
+automatically makes up for the gap with random numbers. For example,
+``GillespieWorld`` returns a list of positions randomly distributed in
+the ``World`` size.
+
+.. code:: ipython2
+
+ print(w1.list_particles_exact(sp1))
+ # print(w2.list_particles_exact(sp1)) # ODEWorld has no member named list_particles
+ print(w3.list_particles_exact(sp1))
+ print(w4.list_particles_exact(sp1))
+ print(w5.list_particles_exact(sp1))
+ print(w6.list_particles_exact(sp1))
+
+
+.. parsed-literal::
+
+ [(<ecell4.core.ParticleID object at 0x7f04fc0e6618>, <ecell4.core.Particle object at 0x7f04fc0e6678>)]
+ [(<ecell4.core.ParticleID object at 0x7f04fc0e6618>, <ecell4.core.Particle object at 0x7f04fc0e6660>)]
+ [(<ecell4.core.ParticleID object at 0x7f04fc0e6618>, <ecell4.core.Particle object at 0x7f04fc0e6648>)]
+ [(<ecell4.core.ParticleID object at 0x7f04fc0e6618>, <ecell4.core.Particle object at 0x7f04fc0e6678>)]
+ [(<ecell4.core.ParticleID object at 0x7f04fc0e6618>, <ecell4.core.Particle object at 0x7f04fc0e6660>)]
+
+
+You can remove a specific particle with ``remove_particle``.
+
+.. code:: ipython2
+
+ # w1.remove_particle(pid1)
+ # w2.remove_particle(pid2)
+ w3.remove_particle(pid3)
+ w4.remove_particle(pid4)
+ # w5.remove_particle(pid5)
+ w6.remove_particle(pid6)
+ # print(w1.has_particle(pid1))
+ # print(w2.has_particle(pid2))
+ print(w3.has_particle(pid3)) # => False
+ print(w4.has_particle(pid4)) # => False
+ # print(w5.has_particle(pid5))
+ print(w6.has_particle(pid6)) # => False
+
+
+.. parsed-literal::
+
+ False
+ False
+ False
+
+
+3.3. Lattice-based Coordinate
+-----------------------------
+
+In addition to the common interface, each ``World`` can have their own
+interfaces. As an example, we explain methods to handle lattice-based
+coordinate here. ``SpatiocyteWorld`` is based on a space discretized to
+hexiagonal close packing lattices, ``LatticeSpace``.
+
+.. code:: ipython2
+
+ w = SpatiocyteWorld(Real3(1, 2, 3), voxel_radius=0.01)
+ w.bind_to(m)
+
+The size of a single lattice, called ``Voxel``, can be obtained by
+``voxel_radius()``. ``SpatiocyteWorld`` has methods to get the numbers
+of rows, columns, and layers. These sizes are automatically calculated
+based on the given ``edge_lengths`` at the construction.
+
+.. code:: ipython2
+
+ print(w.voxel_radius()) # => 0.01
+ print(tuple(w.shape())) # => (62, 152, 116)
+ print(w.col_size(), w.row_size(), w.layer_size()) # => (62, 152, 116)
+ print(w.size()) # => 1093184 = 62 * 152 * 116
+
+
+.. parsed-literal::
+
+ 0.01
+ (62, 152, 116)
+ 62 152 116
+ 1093184
+
+
+A position in the lattice-based space is treated as an ``Integer3``,
+column, row and layer, called a global coordinate. Thus,
+``SpatiocyteWorld`` provides the function to convert the ``Real3`` into
+a lattice-based coordinate.
+
+.. code:: ipython2
+
+ p1 = Real3(0.5, 0.5, 0.5)
+ g1 = w.position2global(p1)
+ p2 = w.global2position(g1)
+ print(tuple(g1)) # => (31, 25, 29)
+ print(tuple(p2)) # => (0.5062278801751902, 0.5080682368868706, 0.5)
+
+
+.. parsed-literal::
+
+ (31, 25, 29)
+ (0.5062278801751902, 0.5080682368868706, 0.5)
+
+
+In ``SpatiocyteWorld``, the global coordinate is translated to a single
+integer. It is just called a coordinate. You can also treat the
+coordinate as in the same way with a global coordinate.
+
+.. code:: ipython2
+
+ p1 = Real3(0.5, 0.5, 0.5)
+ c1 = w.position2coordinate(p1)
+ p2 = w.coordinate2position(c1)
+ g1 = w.coord2global(c1)
+ print(c1) # => 278033
+ print(tuple(p2)) # => (0.5062278801751902, 0.5080682368868706, 0.5)
+ print(tuple(g1)) # => (31, 25, 29)
+
+
+.. parsed-literal::
+
+ 278033
+ (0.5062278801751902, 0.5080682368868706, 0.5)
+ (31, 25, 29)
+
+
+With these coordinates, you can handle a ``Voxel``, which represents a
+``Particle`` object. Instead of ``new_particle``, ``new_voxel`` provides
+the way to create a new ``Voxel`` with a coordinate.
+
+.. code:: ipython2
+
+ c1 = w.position2coordinate(Real3(0.5, 0.5, 0.5))
+ ((pid, v), is_succeeded) = w.new_voxel(Species("A"), c1)
+ print(pid, v, is_succeeded)
+
+
+.. parsed-literal::
+
+ <ecell4.core.ParticleID object at 0x7f04fc0e66d8> <ecell4.core.Voxel object at 0x7f04fc0e6708> True
+
+
+A ``Voxel`` consists of ``species``, ``coordinate``, ``radius`` and
+``D``.
+
+.. code:: ipython2
+
+ print(v.species().serial(), v.coordinate(), v.radius(), v.D()) # => (u'A', 278033, 0.0025, 1.0)
+
+
+.. parsed-literal::
+
+ A 278033 0.0025 1.0
+
+
+Of course, you can get a voxel and list voxels with ``get_voxel`` and
+``list_voxels_exact`` similar to ``get_particle`` and
+``list_particles_exact``.
+
+.. code:: ipython2
+
+ print(w.num_voxels_exact(Species("A")))
+ print(w.list_voxels_exact(Species("A")))
+ print(w.get_voxel(pid))
+
+
+.. parsed-literal::
+
+ 1
+ [(<ecell4.core.ParticleID object at 0x7f04fc0e6720>, <ecell4.core.Voxel object at 0x7f04fc0e6750>)]
+ (<ecell4.core.ParticleID object at 0x7f04fc0e6720>, <ecell4.core.Voxel object at 0x7f04fc0e66f0>)
+
+
+You can move and update the voxel with ``update_voxel`` corresponding to
+``update_particle``.
+
+.. code:: ipython2
+
+ c2 = w.position2coordinate(Real3(0.5, 0.5, 1.0))
+ w.update_voxel(pid, Voxel(v.species(), c2, v.radius(), v.D()))
+ pid, newv = w.get_voxel(pid)
+ print(c2) # => 278058
+ print(newv.species().serial(), newv.coordinate(), newv.radius(), newv.D()) # => (u'A', 278058, 0.0025, 1.0)
+ print(w.num_voxels_exact(Species("A"))) # => 1
+
+
+.. parsed-literal::
+
+ 278058
+ A 278058 0.0025 1.0
+ 1
+
+
+Finally, ``remove_voxel`` remove a voxel as ``remove_particle`` does.
+
+.. code:: ipython2
+
+ print(w.has_voxel(pid)) # => True
+ w.remove_voxel(pid)
+ print(w.has_voxel(pid)) # => False
+
+
+.. parsed-literal::
+
+ True
+ False
+
+
+3.4 Structure
+-------------
+
+.. code:: ipython2
+
+ w1 = GillespieWorld()
+ w2 = ODEWorld()
+ w3 = SpatiocyteWorld()
+ w4 = BDWorld()
+ w5 = MesoscopicWorld()
+ w6 = EGFRDWorld()
+
+By using a ``Shape`` object, you can confine initial positions of
+molecules to a part of ``World``. In the case below, 60 molecules are
+positioned inside the given ``Sphere``. Diffusion of the molecules
+placed here is **NOT** restricted in the ``Shape``. This ``Shape`` is
+only for the initialization.
+
+.. code:: ipython2
+
+ sp1 = Species("A", "0.0025", "1")
+ sphere = Sphere(Real3(0.5, 0.5, 0.5), 0.3)
+ w1.add_molecules(sp1, 60, sphere)
+ w2.add_molecules(sp1, 60, sphere)
+ w3.add_molecules(sp1, 60, sphere)
+ w4.add_molecules(sp1, 60, sphere)
+ w5.add_molecules(sp1, 60, sphere)
+ w6.add_molecules(sp1, 60, sphere)
+
+A property of ``Species``, ``'location'``, is available to restrict
+diffusion of molecules. ``'location'`` is not fully supported yet, but
+only supported in ``spatiocyte`` and ``meso``. ``add_structure`` defines
+a new structure given as a pair of ``Species`` and ``Shape``.
+
+.. code:: ipython2
+
+ membrane = SphericalSurface(Real3(0.5, 0.5, 0.5), 0.4) # This is equivalent to call `Sphere(Real3(0.5, 0.5, 0.5), 0.4).surface()`
+ w3.add_structure(Species("M"), membrane)
+ w5.add_structure(Species("M"), membrane)
+
+After defining a structure, you can bind molecules to the structure as
+follows:
+
+.. code:: ipython2
+
+ sp2 = Species("B", "0.0025", "0.1", "M") # `'location'` is the fourth argument
+ w3.add_molecules(sp2, 60)
+ w5.add_molecules(sp2, 60)
+
+The molecules bound to a ``Species`` named ``B`` diffuse on a structure
+named ``M``, which has a shape of ``SphericalSurface`` (a hollow
+sphere). In ``spatiocyte``, a structure is represented as a set of
+particles with ``Species`` ``M`` occupying a voxel. It means that
+molecules not belonging to the structure is not able to overlap the
+voxel and it causes a collision. On the other hand, in ``meso``, a
+structure means a list of subvolumes. Thus, a structure doesn't avoid an
+incursion of other particles.
+
+3.5. Random Number Generator
+----------------------------
+
+A random number generator is also a part of ``World``. All ``World``
+except ``ODEWorld`` store a random number generator, and updates it when
+the simulation needs a random value. On E-Cell4, only one class
+``GSLRandomNumberGenerator`` is implemented as a random number
+generator.
+
+.. code:: ipython2
+
+ rng1 = GSLRandomNumberGenerator()
+ print([rng1.uniform_int(1, 6) for _ in range(20)])
+
+
+.. parsed-literal::
+
+ [6, 1, 2, 6, 2, 3, 6, 5, 4, 5, 5, 4, 2, 5, 4, 2, 3, 3, 2, 2]
+
+
+With no argument, the random number generator is always initialized with
+a seed, ``0``.
+
+.. code:: ipython2
+
+ rng2 = GSLRandomNumberGenerator()
+ print([rng2.uniform_int(1, 6) for _ in range(20)]) # => same as above
+
+
+.. parsed-literal::
+
+ [6, 1, 2, 6, 2, 3, 6, 5, 4, 5, 5, 4, 2, 5, 4, 2, 3, 3, 2, 2]
+
+
+You can initialize the seed with an integer as follows:
+
+.. code:: ipython2
+
+ rng2 = GSLRandomNumberGenerator()
+ rng2.seed(15)
+ print([rng2.uniform_int(1, 6) for _ in range(20)])
+
+
+.. parsed-literal::
+
+ [6, 5, 2, 4, 1, 1, 3, 5, 2, 6, 4, 1, 2, 5, 2, 5, 1, 2, 2, 6]
+
+
+When you call the ``seed`` function with no input, the seed is drawn
+from the current time.
+
+.. code:: ipython2
+
+ rng2 = GSLRandomNumberGenerator()
+ rng2.seed()
+ print([rng2.uniform_int(1, 6) for _ in range(20)])
+
+
+.. parsed-literal::
+
+ [5, 4, 2, 1, 4, 3, 4, 6, 2, 3, 4, 4, 5, 1, 5, 5, 6, 4, 2, 3]
+
+
+``GSLRandomNumberGenerator`` provides several ways to get a random
+number.
+
+.. code:: ipython2
+
+ print(rng1.uniform(0.0, 1.0))
+ print(rng1.uniform_int(0, 100))
+ print(rng1.gaussian(1.0))
+
+
+.. parsed-literal::
+
+ 0.03033520421013236
+ 33
+ 0.8935555455208181
+
+
+``World`` accepts a random number generator at the construction. As a
+default, ``GSLRandomNumberGenerator()`` is used. Thus, when you don't
+give a generator, behavior of the simulation is always same
+(determinisitc).
+
+.. code:: ipython2
+
+ rng = GSLRandomNumberGenerator()
+ rng.seed()
+ w1 = GillespieWorld(Real3(1, 1, 1), rng=rng)
+
+You can access the ``GSLRandomNumberGenerator`` in a ``World`` through
+``rng`` function.
+
+.. code:: ipython2
+
+ print(w1.rng().uniform(0.0, 1.0))
+
+
+.. parsed-literal::
+
+ 0.7082237007562071
+
+
+``rng()`` returns a shared pointer to the ``GSLRandomNumberGenerator``.
+Thus, in the example above, ``rng`` and ``w1.rng()`` point exactly the
+same thing.
diff --git a/readthedocs/tutorials/tutorial4.rst b/readthedocs/tutorials/tutorial4.rst
new file mode 100644
index 0000000..cc895a2
--- /dev/null
+++ b/readthedocs/tutorials/tutorial4.rst
@@ -0,0 +1,418 @@
+
+4. How to Run a Simulation
+==========================
+
+In sections 2 and 3, we explain the way to build a model and to setup
+the intial state. Now, it is the time to run a simulation. Corresponding
+to ``World`` classes, six ``Simulator`` classes are there:
+``spatiocyte.SpatiocyteSimulator``, ``egfrd.EGFRDSimulator``,
+``bd.BDSimulator``, ``meso.MesoscopicSimulator``,
+``gillespie.GillespieSimulator``, and ``ode.ODESimulator``. Each
+``Simulator`` class only accepts the corresponding type of ``World``,
+but all of them allow the same ``Model``.
+
+.. code:: ipython2
+
+ import ecell4
+
+4.1. How to Setup a Simulator
+-----------------------------
+
+Except for the initialization (so-called constructor function) with
+arguments specific to the algorithm, all ``Simulator``\ s have the same
+APIs.
+
+.. code:: ipython2
+
+ from ecell4.core import *
+ from ecell4.gillespie import GillespieWorld, GillespieSimulator
+ from ecell4.ode import ODEWorld, ODESimulator
+ from ecell4.spatiocyte import SpatiocyteWorld, SpatiocyteSimulator
+ from ecell4.bd import BDWorld, BDSimulator
+ from ecell4.meso import MesoscopicWorld, MesoscopicSimulator
+ from ecell4.egfrd import EGFRDWorld, EGFRDSimulator
+
+Before constructing a ``Simulator``, parepare a ``Model`` and a
+``World`` corresponding to the type of ``Simulator``.
+
+.. code:: ipython2
+
+ from ecell4 import species_attributes, reaction_rules, get_model
+
+ with species_attributes():
+ A | B | C | {'D': '1', 'radius': '0.005'}
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ m = get_model()
+
+.. code:: ipython2
+
+ w1 = GillespieWorld()
+ w2 = ODEWorld()
+ w3 = SpatiocyteWorld()
+ w4 = BDWorld()
+ w5 = MesoscopicWorld()
+ w6 = EGFRDWorld()
+
+``Simulator`` requires both ``Model`` and ``World`` in this order at the
+construction.
+
+.. code:: ipython2
+
+ sim1 = GillespieSimulator(m, w1)
+ sim2 = ODESimulator(m, w2)
+ sim3 = SpatiocyteSimulator(m, w3)
+ sim4 = BDSimulator(m, w4)
+ sim5 = MesoscopicSimulator(m, w5)
+ sim6 = EGFRDSimulator(m, w6)
+
+Once you bind a ``Model`` to a ``World``, only the ``World`` is needed
+to create a ``Simulator``.
+
+.. code:: ipython2
+
+ w1.bind_to(m)
+ w2.bind_to(m)
+ w3.bind_to(m)
+ w4.bind_to(m)
+ w5.bind_to(m)
+ w6.bind_to(m)
+
+.. code:: ipython2
+
+ sim1 = GillespieSimulator(w1)
+ sim2 = ODESimulator(w2)
+ sim3 = SpatiocyteSimulator(w3)
+ sim4 = BDSimulator(w4)
+ sim5 = MesoscopicSimulator(w5)
+ sim6 = EGFRDSimulator(w6)
+
+Of course, the ``Model`` and ``World`` bound to a ``Simulator`` can be
+drawn from ``Simulator`` in the way below:
+
+.. code:: ipython2
+
+ print(sim1.model(), sim1.world())
+ print(sim2.model(), sim2.world())
+ print(sim3.model(), sim3.world())
+ print(sim4.model(), sim4.world())
+ print(sim5.model(), sim5.world())
+ print(sim6.model(), sim6.world())
+
+
+.. parsed-literal::
+
+ <ecell4.core.Model object at 0x7efe380302b0> <ecell4.gillespie.GillespieWorld object at 0x7efe3801f318>
+ <ecell4.ode.ODENetworkModel object at 0x7efe3801f318> <ecell4.ode.ODEWorld object at 0x7efe3801f378>
+ <ecell4.core.Model object at 0x7efe381b0510> <ecell4.spatiocyte.SpatiocyteWorld object at 0x7efe3801f378>
+ <ecell4.core.Model object at 0x7efe381b0510> <ecell4.bd.BDWorld object at 0x7efe3801f318>
+ <ecell4.core.Model object at 0x7efe381b0510> <ecell4.meso.MesoscopicWorld object at 0x7efe3801f360>
+ <ecell4.core.Model object at 0x7efe381b0510> <ecell4.egfrd.EGFRDWorld object at 0x7efe3801f318>
+
+
+After updating the ``World`` by yourself, you must initialize the
+internal state of a ``Simulator`` before running simulation.
+
+.. code:: ipython2
+
+ w1.add_molecules(Species('C'), 60)
+ w2.add_molecules(Species('C'), 60)
+ w3.add_molecules(Species('C'), 60)
+ w4.add_molecules(Species('C'), 60)
+ w5.add_molecules(Species('C'), 60)
+ w6.add_molecules(Species('C'), 60)
+
+.. code:: ipython2
+
+ sim1.initialize()
+ sim2.initialize()
+ sim3.initialize()
+ sim4.initialize()
+ sim5.initialize()
+ sim6.initialize()
+
+Algorithms with a fixed step interval also require ``dt``.
+
+.. code:: ipython2
+
+ sim2.set_dt(1e-6) # ODESimulator. This is optional
+ sim4.set_dt(1e-6) # BDSimulator
+
+4.2. Running Simulation
+-----------------------
+
+For running simulation, ``Simulator`` provides two APIs, ``step`` and
+``run``.
+
+``step()`` advances a simulation for the time that the ``Simulator``
+expects, ``next_time()``.
+
+.. code:: ipython2
+
+ print(sim1.t(), sim1.next_time(), sim1.dt())
+ print(sim2.t(), sim2.next_time(), sim2.dt()) # => (0.0, 1e-6, 1e-6)
+ print(sim3.t(), sim3.next_time(), sim3.dt())
+ print(sim4.t(), sim4.next_time(), sim4.dt()) # => (0.0, 1e-6, 1e-6)
+ print(sim5.t(), sim5.next_time(), sim5.dt())
+ print(sim6.t(), sim6.next_time(), sim6.dt()) # => (0.0, 0.0, 0.0)
+
+
+.. parsed-literal::
+
+ 0.0 0.02799829673409708 0.02799829673409708
+ 0.0 1e-06 1e-06
+ 0.0 1.6666666666666667e-05 1.6666666666666667e-05
+ 0.0 1e-06 1e-06
+ 0.0 0.0017707910953720922 0.0017707910953720922
+ 0.0 0.0 0.0
+
+
+.. code:: ipython2
+
+ sim1.step()
+ sim2.step()
+ sim3.step()
+ sim4.step()
+ sim5.step()
+ sim6.step()
+
+.. code:: ipython2
+
+ print(sim1.t())
+ print(sim2.t()) # => 1e-6
+ print(sim3.t())
+ print(sim4.t()) # => 1e-6
+ print(sim5.t())
+ print(sim6.t()) # => 0.0
+
+
+.. parsed-literal::
+
+ 0.02799829673409708
+ 1e-06
+ 1.6666666666666667e-05
+ 1e-06
+ 0.0017707910953720922
+ 0.0
+
+
+``last_reactions()`` returns a list of pairs of ``ReactionRule`` and
+``ReactionInfo`` which occurs at the last step. Each algorithm have its
+own implementation of ``ReactionInfo``. See
+``help(module.ReactionInfo)`` for details.
+
+.. code:: ipython2
+
+ print(sim1.last_reactions())
+ # print(sim2.last_reactions())
+ print(sim3.last_reactions())
+ print(sim4.last_reactions())
+ print(sim5.last_reactions())
+ print(sim6.last_reactions())
+
+
+.. parsed-literal::
+
+ [(<ecell4.core.ReactionRule object at 0x7efe3801f408>, <ecell4.gillespie.ReactionInfo object at 0x7efe3801f420>)]
+ []
+ []
+ []
+ []
+
+
+``step(upto)`` advances a simulation for ``next_time`` if ``next_time``
+is less than ``upto``, or for ``upto`` otherwise. ``step(upto)`` returns
+whether the time does **NOT** reach the limit, ``upto``.
+
+.. code:: ipython2
+
+ print(sim1.step(1.0), sim1.t())
+ print(sim2.step(1.0), sim2.t())
+ print(sim3.step(1.0), sim3.t())
+ print(sim4.step(1.0), sim4.t())
+ print(sim5.step(1.0), sim5.t())
+ print(sim6.step(1.0), sim6.t())
+
+
+.. parsed-literal::
+
+ True 0.03145239396685329
+ True 2e-06
+ True 3.3333333333333335e-05
+ True 2e-06
+ True 0.00642958351521703
+ True 0.0
+
+
+Thus, for running a simulation just until the time, ``upto``, call
+``step(upto)`` while it returns ``True``.
+
+.. code:: ipython2
+
+ while sim1.step(1.0): pass
+ while sim2.step(0.001): pass
+ while sim3.step(0.001): pass
+ while sim4.step(0.001): pass
+ while sim5.step(1.0): pass
+ while sim6.step(0.001): pass
+
+.. code:: ipython2
+
+ print(sim1.t()) # => 1.0
+ print(sim2.t()) # => 0.001
+ print(sim3.t()) # => 0.001
+ print(sim4.t()) # => 0.001
+ print(sim5.t()) # => 1.0
+ print(sim6.t()) # => 0.001
+
+
+.. parsed-literal::
+
+ 1.0
+ 0.001
+ 0.001
+ 0.001
+ 1.0
+ 0.001
+
+
+This is just what ``run`` does. ``run(tau)`` advances a simulation upto
+``t()+tau``.
+
+.. code:: ipython2
+
+ sim1.run(1.0)
+ sim2.run(0.001)
+ sim3.run(0.001)
+ sim4.run(0.001)
+ sim5.run(1.0)
+ sim6.run(0.001)
+
+.. code:: ipython2
+
+ print(sim1.t()) # => 2.0
+ print(sim2.t()) # => 0.002
+ print(sim3.t()) # => 0.002
+ print(sim4.t()) # => 0.002
+ print(sim5.t()) # => 2.0
+ print(sim6.t()) # => 0.02
+
+
+.. parsed-literal::
+
+ 2.0
+ 0.002
+ 0.002
+ 0.002
+ 2.0
+ 0.002
+
+
+``num_steps`` returns the number of steps during the simulation.
+
+.. code:: ipython2
+
+ print(sim1.num_steps())
+ print(sim2.num_steps())
+ print(sim3.num_steps())
+ print(sim4.num_steps())
+ print(sim5.num_steps())
+ print(sim6.num_steps())
+
+
+.. parsed-literal::
+
+ 35
+ 2001
+ 120
+ 2001
+ 952
+ 631
+
+
+4.3. Capsulizing Algorithm into a Factory Class
+-----------------------------------------------
+
+Owing to the portability of a ``Model`` and consistent APIs of
+``World``\ s and ``Simulator``\ s, it is very easy to write a script
+common in algorithms. However, when switching the algorithm, still we
+have to rewrite the name of classes in the code, one by one.
+
+To avoid the trouble, E-Cell4 also provides a ``Factory`` class for each
+algorithm. ``Factory`` encapsulates ``World`` and ``Simulator`` with
+their arguments needed for the construction. By using ``Factory`` class,
+your script could be portable and robust agaist changes in the
+algorithm.
+
+.. code:: ipython2
+
+ from ecell4.gillespie import GillespieFactory
+ from ecell4.ode import ODEFactory
+ from ecell4.spatiocyte import SpatiocyteFactory
+ from ecell4.bd import BDFactory
+ from ecell4.meso import MesoscopicFactory
+ from ecell4.egfrd import EGFRDFactory
+
+``Factory`` just provides two functions, ``create_world`` and
+``create_simulator``.
+
+.. code:: ipython2
+
+ def singlerun(f, m):
+ w = f.create_world(Real3(1, 1, 1))
+ w.bind_to(m)
+ w.add_molecules(Species('C'), 60)
+
+ sim = f.create_simulator(w)
+ sim.run(0.01)
+ print(sim.t(), w.num_molecules(Species('C')))
+
+``singlerun`` above is free from the algorithm. Thus, by just switching
+``Factory``, you can easily compare the results.
+
+.. code:: ipython2
+
+ singlerun(GillespieFactory(), m)
+ singlerun(ODEFactory(), m)
+ singlerun(SpatiocyteFactory(), m)
+ singlerun(BDFactory(bd_dt_factor=1), m)
+ singlerun(MesoscopicFactory(), m)
+ singlerun(EGFRDFactory(), m)
+
+
+.. parsed-literal::
+
+ 0.01 60
+ 0.01 59
+ 0.01 60
+ 0.01 60
+ 0.01 60
+ 0.01 59
+
+
+When you need to provide several parameters to initialize ``World`` or
+``Simulator``, ``run_simulation`` also accepts ``Factory`` instead of
+``solver``.
+
+.. code:: ipython2
+
+ from ecell4.util import run_simulation
+ print(run_simulation(0.01, model=m, y0={'C': 60}, return_type='array', factory=GillespieFactory())[-1])
+ print(run_simulation(0.01, model=m, y0={'C': 60}, return_type='array', factory=ODEFactory())[-1])
+ print(run_simulation(0.01, model=m, y0={'C': 60}, return_type='array', factory=SpatiocyteFactory())[-1])
+ print(run_simulation(0.01, model=m, y0={'C': 60}, return_type='array', factory=BDFactory(bd_dt_factor=1))[-1])
+ print(run_simulation(0.01, model=m, y0={'C': 60}, return_type='array', factory=MesoscopicFactory())[-1])
+ print(run_simulation(0.01, model=m, y0={'C': 60}, return_type='array', factory=EGFRDFactory())[-1])
+
+
+.. parsed-literal::
+
+ [0.01, 0.0, 0.0, 60.0]
+ [0.01, 0.17972919304001073, 0.17972919304001067, 59.82027080696036]
+ [0.01, 0.0, 0.0, 60.0]
+ [0.01, 0.0, 0.0, 60.0]
+ [0.01, 0.0, 0.0, 60.0]
+ [0.01, 0.0, 0.0, 60.0]
+
diff --git a/readthedocs/tutorials/tutorial5.rst b/readthedocs/tutorials/tutorial5.rst
new file mode 100644
index 0000000..93f34d0
--- /dev/null
+++ b/readthedocs/tutorials/tutorial5.rst
@@ -0,0 +1,3505 @@
+
+5. How to Log and Visualize Simulations
+=======================================
+
+Here we explain how to take a log of simulation results and how to
+visualize it.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ import math
+ from ecell4 import *
+
+5.1. Logging Simulations with Observers
+---------------------------------------
+
+E-Cell4 provides special classes for logging, named ``Observer``.
+``Observer`` class is given when you call the ``run`` function of
+``Simulator``.
+
+.. code:: ipython2
+
+ def create_simulator(f=gillespie.GillespieFactory()):
+ m = NetworkModel()
+ A, B, C = Species('A', '0.005', '1'), Species('B', '0.005', '1'), Species('C', '0.005', '1')
+ m.add_reaction_rule(create_binding_reaction_rule(A, B, C, 0.01))
+ m.add_reaction_rule(create_unbinding_reaction_rule(C, A, B, 0.3))
+ w = f.create_world()
+ w.bind_to(m)
+ w.add_molecules(C, 60)
+ sim = f.create_simulator(w)
+ sim.initialize()
+ return sim
+
+One of most popular ``Observer`` is ``FixedIntervalNumberObserver``,
+which logs the number of molecules with the given time interval.
+``FixedIntervalNumberObserver`` requires an interval and a list of
+serials of ``Species`` for logging.
+
+.. code:: ipython2
+
+ obs1 = FixedIntervalNumberObserver(0.1, ['A', 'B', 'C'])
+ sim = create_simulator()
+ sim.run(1.0, obs1)
+
+``data`` function of ``FixedIntervalNumberObserver`` returns the data
+logged.
+
+.. code:: ipython2
+
+ print(obs1.data())
+
+
+.. parsed-literal::
+
+ [[0.0, 0.0, 0.0, 60.0], [0.1, 1.0, 1.0, 59.0], [0.2, 3.0, 3.0, 57.0], [0.30000000000000004, 5.0, 5.0, 55.0], [0.4, 7.0, 7.0, 53.0], [0.5, 9.0, 9.0, 51.0], [0.6000000000000001, 10.0, 10.0, 50.0], [0.7000000000000001, 11.0, 11.0, 49.0], [0.8, 11.0, 11.0, 49.0], [0.9, 12.0, 12.0, 48.0], [1.0, 15.0, 15.0, 45.0]]
+
+
+``targets()`` returns a list of ``Species``, which you specified as an
+argument of the constructor.
+
+.. code:: ipython2
+
+ print([sp.serial() for sp in obs1.targets()])
+
+
+.. parsed-literal::
+
+ ['A', 'B', 'C']
+
+
+``NumberObserver`` logs the number of molecules after every steps when a
+reaction occurs. This observer is useful to log all reactions, but not
+available for ``ode``.
+
+.. code:: ipython2
+
+ obs1 = NumberObserver(['A', 'B', 'C'])
+ sim = create_simulator()
+ sim.run(1.0, obs1)
+ print(obs1.data())
+
+
+.. parsed-literal::
+
+ [[0.0, 0.0, 0.0, 60.0], [0.04427640979918121, 1.0, 1.0, 59.0], [0.0875068982461158, 2.0, 2.0, 58.0], [0.11087204066674489, 3.0, 3.0, 57.0], [0.13659014622992557, 4.0, 4.0, 56.0], [0.31041210636248434, 5.0, 5.0, 55.0], [0.40031903806813757, 6.0, 6.0, 54.0], [0.4347615277030323, 7.0, 7.0, 53.0], [0.46368472984102344, 8.0, 8.0, 52.0], [0.46985507292580175, 9.0, 9.0, 51.0], [0.47126450103798107, 10.0, 10.0, 50.0], [0.4767526364356227, 9.0, 9.0, 51.0], [0.5459446074271364, 8.0, 8.0, 52.0] [...]
+
+
+``TimingNumberObserver`` allows you to give the times for logging as an
+argument of its constructor.
+
+.. code:: ipython2
+
+ obs1 = TimingNumberObserver([0.0, 0.1, 0.2, 0.5, 1.0], ['A', 'B', 'C'])
+ sim = create_simulator()
+ sim.run(1.0, obs1)
+ print(obs1.data())
+
+
+.. parsed-literal::
+
+ [[0.0, 0.0, 0.0, 60.0], [0.1, 2.0, 2.0, 58.0], [0.2, 3.0, 3.0, 57.0], [0.5, 9.0, 9.0, 51.0], [1.0, 14.0, 14.0, 46.0]]
+
+
+``run`` function accepts multile ``Observer``\ s at once.
+
+.. code:: ipython2
+
+ obs1 = NumberObserver(['C'])
+ obs2 = FixedIntervalNumberObserver(0.1, ['A', 'B'])
+ sim = create_simulator()
+ sim.run(1.0, [obs1, obs2])
+ print(obs1.data())
+ print(obs2.data())
+
+
+.. parsed-literal::
+
+ [[0.0, 60.0], [0.04427640979918121, 59.0], [0.0875068982461158, 58.0], [0.12534944005912135, 57.0], [0.2876056489860205, 56.0], [0.32795113697179695, 55.0], [0.3339336069238447, 54.0], [0.33530473535906263, 53.0], [0.3406622805916597, 52.0], [0.4738675556345029, 51.0], [0.5920025665856352, 50.0], [0.618829848698323, 49.0], [0.6792812604351657, 48.0], [0.6925675770044888, 49.0], [0.7401477003674811, 50.0], [0.7857407716397833, 49.0], [0.8357493035669196, 48.0], [0.864445570701009, 47. [...]
+ [[0.0, 0.0, 0.0], [0.1, 2.0, 2.0], [0.2, 3.0, 3.0], [0.30000000000000004, 4.0, 4.0], [0.4, 8.0, 8.0], [0.5, 9.0, 9.0], [0.6000000000000001, 10.0, 10.0], [0.7000000000000001, 11.0, 11.0], [0.8, 11.0, 11.0], [0.9, 13.0, 13.0], [1.0, 15.0, 15.0]]
+
+
+``FixedIntervalHDF5Observedr`` logs the whole data in a ``World`` to an
+output file with the fixed interval. Its second argument is a prefix for
+output filenames. ``filename()`` returns the name of a file scheduled to
+be saved next. At most one format string like ``%02d`` is allowed to use
+a step count in the file name. When you do not use the format string, it
+overwrites the latest data to the file.
+
+.. code:: ipython2
+
+ obs1 = FixedIntervalHDF5Observer(0.2, 'test%02d.h5')
+ print(obs1.filename())
+ sim = create_simulator()
+ sim.run(1.0, obs1)
+ print(obs1.filename())
+
+
+.. parsed-literal::
+
+ test00.h5
+ test06.h5
+
+
+.. code:: ipython2
+
+ w = load_world('test05.h5')
+ print(w.t(), w.num_molecules(Species('C')))
+
+
+.. parsed-literal::
+
+ 1.0 43
+
+
+The usage of ``FixedIntervalCSVObserver`` is almost same with that of
+``FixedIntervalHDF5Observer``. It saves positions (x, y, z) of particles
+with the radius (r) and serial number of ``Species`` (sid) to a CSV
+file.
+
+.. code:: ipython2
+
+ obs1 = FixedIntervalCSVObserver(0.2, "test%02d.csv")
+ print(obs1.filename())
+ sim = create_simulator()
+ sim.run(1.0, obs1)
+ print(obs1.filename())
+
+
+.. parsed-literal::
+
+ test00.csv
+ test06.csv
+
+
+Here is the first 10 lines in the output CSV file.
+
+.. code:: ipython2
+
+ print(''.join(open("test05.csv").readlines()[: 10]))
+
+
+.. parsed-literal::
+
+ x,y,z,r,sid
+ 0.352789,0.864165,0.190895,0,0
+ 0.488146,0.686148,0.938081,0,0
+ 0.123846,0.386276,0.318024,0,0
+ 0.840948,0.637506,0.533378,0,0
+ 0.485531,0.97872,0.35902,0,0
+ 0.472172,0.695715,0.466988,0,0
+ 0.499126,0.476415,0.671614,0,0
+ 0.0171638,0.210418,0.181848,0,0
+ 0.643802,0.387393,0.448118,0,0
+
+
+
+For particle simulations, E-Cell4 also provides ``Observer`` to trace a
+trajectory of a molecule, named ``FixedIntervalTrajectoryObserver``.
+When no ``ParticleID`` is specified, it logs all the trajectories. Once
+some ``ParticleID`` is lost for the reaction during a simulation, it
+just stop to trace the particle any more.
+
+.. code:: ipython2
+
+ sim = create_simulator(spatiocyte.SpatiocyteFactory(0.005))
+ obs1 = FixedIntervalTrajectoryObserver(0.01)
+ sim.run(0.1, obs1)
+
+.. code:: ipython2
+
+ print([tuple(pos) for pos in obs1.data()[0]])
+
+
+.. parsed-literal::
+
+ [(0.6613622305514582, 0.07216878364870322, 0.985), (0.5062278801751902, 0.2511473670974872, 1.055), (0.7348469228349536, 0.5975575286112627, 0.9550000000000001), (0.8164965809277261, 0.4763139720814413, 1.0150000000000001), (1.0287856919689349, 0.5282754963085076, 1.295), (1.1349302474895393, 0.6524058041842772, 1.52), (1.0369506577782122, 0.6610660582221216, 1.395), (1.0369506577782122, 0.6783865662978104, 1.455), (0.6695271963607354, 0.5802370205355739, 1.605), (0.6695271963607354, [...]
+
+
+Generally, ``World`` assumes a periodic boundary for each plane. To
+avoid the big jump of a particle at the edge due to the boundary
+condition, ``FixedIntervalTrajectoryObserver`` tries to keep the shift
+of positions. Thus, the positions stored in the ``Observer`` are not
+necessarily limited in the cuboid given for the ``World``. To track the
+diffusion over the boundary condition accurately, the step interval for
+logging must be small enough. Of course, you can disable this option.
+See ``help(FixedIntervalTrajectoryObserver)``.
+
+5.2. Visualization of Data Logged
+---------------------------------
+
+In this section, we explain the visualization tools for data logged by
+``Observer``.
+
+Firstly, for time course data, ``viz.plot_number_observer`` plots the
+data provided by ``NumberObserver``, ``FixedIntervalNumberObserver`` and
+``TimingNumberObserver``. For the detailed usage of
+``viz.plot_number_observer``, see ``help(viz.plot_number_observer)``.
+
+.. code:: ipython2
+
+ obs1 = NumberObserver(['C'])
+ obs2 = FixedIntervalNumberObserver(0.1, ['A', 'B'])
+ sim = create_simulator()
+ sim.run(10.0, [obs1, obs2])
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs1, obs2)
+
+
+
+.. image:: tutorial5_files/tutorial5_29_0.png
+
+
+You can set the style for plotting, and even add an arbitrary function
+to plot.
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs1, '-', obs2, ':', lambda t: 60 * math.exp(-0.3 * t), '--')
+
+
+
+.. image:: tutorial5_files/tutorial5_31_0.png
+
+
+Plotting in the phase plane is also available by specifing the x-axis
+and y-axis.
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs2, 'o', x='A', y='B')
+
+
+
+.. image:: tutorial5_files/tutorial5_33_0.png
+
+
+For spatial simulations, to visualize the state of ``World``,
+``viz.plot_world`` is available. This function plots the points of
+particles in three-dimensional volume in the interactive way. You can
+save the image by clicking a right button on the drawing region.
+
+.. code:: ipython2
+
+ sim = create_simulator(spatiocyte.SpatiocyteFactory(0.005))
+ # viz.plot_world(sim.world())
+ viz.plot_world(sim.world(), interactive=False)
+
+
+
+.. image:: tutorial5_files/tutorial5_35_0.png
+
+
+You can also make a movie from a series of HDF5 files, given as a
+``FixedIntervalHDF5Observer``. NOTE: ``viz.plot_movie`` requires an
+extra library, ``ffmpeg``, when ``interactive=False``.
+
+.. code:: ipython2
+
+ sim = create_simulator(spatiocyte.SpatiocyteFactory(0.005))
+ obs1 = FixedIntervalHDF5Observer(0.02, 'test%02d.h5')
+ sim.run(1.0, obs1)
+ viz.plot_movie(obs1)
+
+
+
+.. raw:: html
+
+ <video controls>
+ <source src="data:video/x-webm;base64,GkXfowEAAAAAAAAfQoaBAUL3gQFC8oEEQvOBCEKChHdlYm1Ch4ECQoWBAhhTgGcBAAAAAALCPBFN
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+ " type="video/webm">
+ Your browser does not support the video tag.
+ </video>
+
+
+Finally, corresponding to ``FixedIntervalTrajectoryObserver``,
+``viz.plot_trajectory`` provides a visualization of particle
+trajectories.
+
+.. code:: ipython2
+
+ sim = create_simulator(spatiocyte.SpatiocyteFactory(0.005))
+ obs1 = FixedIntervalTrajectoryObserver(1e-3)
+ sim.run(1, obs1)
+ # viz.plot_trajectory(obs1)
+ viz.plot_trajectory(obs1, interactive=False)
+
+
+
+.. image:: tutorial5_files/tutorial5_39_0.png
+
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@@ -0,0 +1,511 @@
+
+6. How to Solve ODEs with Rate Law Functions
+============================================
+
+Although the ``ode`` solver accepts ``NetworkModel``,
+``ode.ODESimulator`` owns its model class ``ode.ODENetworkModel`` and
+``ode.ODEReactionRule`` for the extension. The interface of these
+classes are almost same with ``Model`` classes and ``ReactionRule``.
+Here, we explain the usage specific to ``ode`` especially about
+``ode.ODERatelaw``.
+
+.. code:: ipython3
+
+ %matplotlib inline
+ from ecell4 import *
+
+However, the rate law support in ``ode`` is under development. Some
+functions might be deprecated in the future. Currently, to enable rate
+laws, the option ``ecell4.util.decorator.ENABLE_RATELAW`` must be
+activated as follows:
+
+.. code:: ipython3
+
+ util.decorator.ENABLE_RATELAW = True
+
+6.1. ode.ODEReactionRule
+------------------------
+
+``ode.ODEReactionRule`` has almost same members with ``ReactionRule``.
+
+.. code:: ipython3
+
+ rr1 = ReactionRule()
+ rr1.add_reactant(Species("A"))
+ rr1.add_reactant(Species("B"))
+ rr1.add_product(Species("C"))
+ rr1.set_k(1.0)
+ print(len(rr1.reactants())) # => 2
+ print(len(rr1.products())) # => 1
+ print(rr1.k()) # => 1.0
+ print(rr1.as_string()) # => A+B>C|1
+
+
+.. parsed-literal::
+
+ 2
+ 1
+ 1.0
+ A+B>C|1
+
+
+.. code:: ipython3
+
+ rr2 = ode.ODEReactionRule()
+ rr2.add_reactant(Species("A"))
+ rr2.add_reactant(Species("B"))
+ rr2.add_product(Species("C"))
+ rr2.set_k(1.0)
+ print(len(rr2.reactants())) # => 2
+ print(len(rr2.products())) # => 1
+ print(rr2.k()) # => 1.0
+ print(rr2.as_string()) # => A+B>C|1
+
+
+.. parsed-literal::
+
+ 2
+ 1
+ 1.0
+ A+B>C|1
+
+
+In addition to the common members, ``ode.ODEReactionRule`` can store
+stoichiometric coefficients for each ``Species``:
+
+.. code:: ipython3
+
+ rr2 = ode.ODEReactionRule()
+ rr2.add_reactant(Species("A"), 1.0)
+ rr2.add_reactant(Species("B"), 2.0)
+ rr2.add_product(Species("C"), 2.5)
+ rr2.set_k(1.0)
+ print(rr2.as_string())
+
+
+.. parsed-literal::
+
+ A+2*B>2.5*C|1
+
+
+You can also access to the coefficients as follows:
+
+.. code:: ipython3
+
+ print(rr2.reactants_coefficients()) # => [1.0, 2.0]
+ print(rr2.products_coefficients()) # => [2.5]
+
+
+.. parsed-literal::
+
+ [1.0, 2.0]
+ [2.5]
+
+
+6.2. ode.ODERatelaw
+-------------------
+
+``ode.ODEReactionRule`` can be bound to a ``ode.ODERatelaw``.
+``ode.ODERatelaw`` provides a function to calculate a derivative (flux
+or velocity) based on the given values of ``Species``.
+``ode.ODERatelawMassAction`` is a default class bound to
+``ode.ODEReactionRule``.
+
+.. code:: ipython3
+
+ rr1 = ode.ODEReactionRule()
+ rr1.add_reactant(Species("A"))
+ rr1.add_reactant(Species("B"))
+ rr1.add_product(Species("C"))
+ rl1 = ode.ODERatelawMassAction(2.0)
+ rr1.set_ratelaw(rl1) # equivalent to rr1.set_k(2.0)
+ print(rr1.as_string())
+
+
+.. parsed-literal::
+
+ A+B>C|2
+
+
+``ode.ODERatelawCallback`` enables the user-defined function for
+calculating a flux.
+
+.. code:: ipython3
+
+ def mass_action(reactants, products, volume, t, rr):
+ veloc = 2.0 * volume
+ for value in reactants:
+ veloc *= value / volume
+ return veloc
+
+ rl2 = ode.ODERatelawCallback(mass_action)
+ rr1.set_ratelaw(rl2)
+ print(rr1.as_string())
+
+
+.. parsed-literal::
+
+ A+B>C|mass_action
+
+
+The function bound must accept five arguments and return a floating
+number as a velocity. The first and second list contain a value for each
+reactants and products respectively. When you need to access the
+stoichiometric coefficients, use ``rr`` (``ode.ODEReactionRule``) in the
+arguments.
+
+A ``lambda`` function is available too.
+
+.. code:: ipython3
+
+ rl2 = ode.ODERatelawCallback(lambda r, p, v, t, rr: 2.0 * r[0] * r[1])
+ rr1.set_k(0)
+ rr1.set_ratelaw(rl2)
+ print(rr1.as_string())
+
+
+.. parsed-literal::
+
+ A+B>C|<lambda>
+
+
+6.3. ode.ODENetworkModel
+------------------------
+
+``ode.ODENetworkModel`` accepts both ``ReactionRule`` and
+``ode.ODEReactionRule``. ``ReactionRule`` is implicitly converted and
+stored as a ``ode.ODEReactionRule``.
+
+.. code:: ipython3
+
+ m1 = ode.ODENetworkModel()
+ rr1 = create_unbinding_reaction_rule(Species("C"), Species("A"), Species("B"), 3.0)
+ m1.add_reaction_rule(rr1)
+ rr2 = ode.ODEReactionRule(create_binding_reaction_rule(Species("A"), Species("B"), Species("C"), 0.0))
+ rr2.set_ratelaw(ode.ODERatelawCallback(lambda r, p, v, t, rr: 0.1 * r[0] * r[1]))
+ m1.add_reaction_rule(rr2)
+
+You can access to the list of ``ode.ODEReactionRule``\ s in
+``ode.ODENetworkModel`` via its member ``reaction_rules()``.
+
+.. code:: ipython3
+
+ print([rr.as_string() for rr in m1.reaction_rules()])
+
+
+.. parsed-literal::
+
+ ['C>A+B|3', 'A+B>C|<lambda>']
+
+
+Finally, you can run simulations in the same way with other solvers as
+follows:
+
+.. code:: ipython3
+
+ run_simulation(1.0, model=m1, y0={'A': 60, 'B': 60})
+
+
+
+.. image:: tutorial6_files/tutorial6_22_0.png
+
+
+Modeling with Python decorators is also available by specifying a
+function instead of a rate (floating number). When a floating number is
+set, it is assumed to be a kinetic rate of a mass action reaction, but
+not a constant velocity.
+
+.. code:: ipython3
+
+ with reaction_rules():
+ A + B == C | (lambda r, *args: 0.1 * reduce(mul, r), 3.0)
+
+ m1 = get_model()
+
+For the simplicity, you can directory defining the equation with
+``Species`` names as follows:
+
+.. code:: ipython3
+
+ with reaction_rules():
+ A + B == C | (0.1 * A * B, 3.0)
+
+ m1 = get_model()
+
+When you call a ``Species`` unlisted as a reactant or product, it is
+automatically added to the list as an enzyme.
+
+.. code:: ipython3
+
+ with reaction_rules():
+ S > P | 1.0 * E * S / (30.0 + S)
+
+ m1 = get_model()
+ print(m1.reaction_rules()[0].as_string())
+
+
+.. parsed-literal::
+
+ S+E>P+E|((1.0*E*S)/(30.0+S))
+
+
+where ``E`` in the equation is appended to both reacant and product
+lists.
+
+.. code:: ipython3
+
+ run_simulation(10.0, model=m1, y0={'S': 60, 'E': 30})
+
+
+
+.. image:: tutorial6_files/tutorial6_30_0.png
+
+
+Please be careful about typo in ``Species``' name. When you make a typo,
+it might be recognized as a new enzyme with no attention:
+
+.. code:: ipython3
+
+ with reaction_rules():
+ A13P2G > A23P2G | 1500 * A13B2G # typo: A13P2G -> A13B2G
+
+ m1 = get_model()
+ print(m1.reaction_rules()[0].as_string())
+
+
+.. parsed-literal::
+
+ A13P2G+A13B2G>A23P2G+A13B2G|(1500*A13B2G)
+
+
+When you want to avoid the automatic declaration of enzymes, inactivate
+``util.decorator.ENABLE_IMPLICIT_DECLARATION``. If its value is
+``False``, the above case will raise an error:
+
+.. code:: ipython3
+
+ util.decorator.ENABLE_IMPLICIT_DECLARATION = False
+
+ try:
+ with reaction_rules():
+ A13P2G > A23P2G | 1500 * A13B2G
+ except RuntimeError as e:
+ print(repr(e))
+
+ util.decorator.ENABLE_IMPLICIT_DECLARATION = True
+
+
+.. parsed-literal::
+
+ RuntimeError('unknown variable [A13B2G] was used.',)
+
+
+Although E-Cell4 is specialized for a simulation of biochemical reaction
+network, by using a synthetic reaction rule, ordinary differential
+equations can be translated intuitively. For example, the Lotka-Volterra
+equations:
+
+.. math:: \frac{dx}{dt} = Ax - Bxy\\\frac{dy}{dt} = -Cx + Dxy
+
+where :math:`A=1.5, B=1, C=3, D=1, x(0)=10, y(0)=5`, are solved as
+follows:
+
+.. code:: ipython3
+
+ with reaction_rules():
+ A, B, C, D = 1.5, 1, 3, 1
+
+ ~x > x | A * x - B * x * y
+ ~y > y | -C * y + D * x * y
+
+ run_simulation(10, model=get_model(), y0={'x': 10, 'y': 5})
+
+
+
+.. image:: tutorial6_files/tutorial6_36_0.png
+
+
+6.4. References in a Rate Law
+-----------------------------
+
+Here, we exlain the details in the rate law definition.
+
+First, when you use simpler definitions of a rate law with ``Species``,
+only a limited number of mathematical functions (i.g. ``exp``, ``log``,
+``sin``, ``cos``, ``tan``, ``asin``, ``acos``, ``atan``, and ``pi``) are
+available there even if you declare the function outside the block.
+
+.. code:: ipython3
+
+ try:
+ from math import erf
+
+ with reaction_rules():
+ S > P | erf(S / 30.0)
+ except TypeError as e:
+ print(repr(e))
+
+
+.. parsed-literal::
+
+ TypeError('a float is required',)
+
+
+This is because ``erf`` is tried to be evaluated agaist ``S / 30.0``
+first, but it is not a floating number. In contrast, the following case
+is acceptable:
+
+.. code:: ipython3
+
+ from math import erf
+
+ with reaction_rules():
+ S > P | erf(2.0) * S
+
+ m1 = get_model()
+ print(m1.reaction_rules()[0].as_string())
+
+
+.. parsed-literal::
+
+ S>P|(0.9953222650189527*S)
+
+
+where only the result of ``erf(2.0)``, ``0.995322265019``, is passed to
+the rate law. Thus, the rate law above has no reference to the ``erf``
+function. Similarly, a value of variables declared outside is
+acceptable, but not as a reference.
+
+.. code:: ipython3
+
+ kcat, Km = 1.0, 30.0
+
+ with reaction_rules():
+ S > P | kcat * E * S / (Km + S)
+
+ m1 = get_model()
+ print(m1.reaction_rules()[0].as_string())
+ kcat = 2.0
+ print(m1.reaction_rules()[0].as_string())
+
+
+.. parsed-literal::
+
+ S+E>P+E|((1.0*E*S)/(30.0+S))
+ S+E>P+E|((1.0*E*S)/(30.0+S))
+
+
+Even if you change the value of a variable, it does **not** affect the
+rate law.
+
+On the other hand, when you use your own function to define a rate law,
+it can hold a reference to variables outside.
+
+.. code:: ipython3
+
+ k1 = 1.0
+
+ with reaction_rules():
+ S > P | (lambda r, *args: k1 * r[0]) # referring k1
+
+ m1 = get_model()
+
+ obs1 = run_simulation(2, model=m1, y0={"S": 60}, return_type='observer')
+ k1 = 2.0
+ obs2 = run_simulation(2, model=m1, y0={"S": 60}, return_type='observer')
+
+ viz.plot_number_observer(obs1, '-', obs2, '--')
+
+
+
+.. image:: tutorial6_files/tutorial6_44_0.png
+
+
+However, in this case, it is better to make a new model for each set of
+parameters.
+
+.. code:: ipython3
+
+ def create_model(k):
+ with reaction_rules():
+ S > P | k
+
+ return get_model()
+
+ obs1 = run_simulation(2, model=create_model(k=1.0), y0={"S": 60}, return_type='observer')
+ obs2 = run_simulation(2, model=create_model(k=2.0), y0={"S": 60}, return_type='observer')
+ # viz.plot_number_observer(obs1, '-', obs2, '--')
+
+6.5. More about ode
+-------------------
+
+In ``ode.ODEWorld``, a value for each ``Species`` is a floating number.
+However, for the compatibility, the common member ``num_molecules`` and
+``add_molecules`` regard the value as an integer.
+
+.. code:: ipython3
+
+ w = ode.ODEWorld()
+ w.add_molecules(Species("A"), 2.5)
+ print(w.num_molecules(Species("A")))
+
+
+.. parsed-literal::
+
+ 2
+
+
+To set/get a real number, use ``set_value`` and ``get_value``:
+
+.. code:: ipython3
+
+ w.set_value(Species("B"), 2.5)
+ print(w.get_value(Species("A")))
+ print(w.get_value(Species("B")))
+
+
+.. parsed-literal::
+
+ 2.0
+ 2.5
+
+
+As a default, ``ode.ODESimulator`` employs the Rosenblock method, called
+``ROSENBROCK4_CONTROLLER``, to solve ODEs. In addition to that, two
+solvers, ``EULER`` and ``RUNGE_KUTTA_CASH_KARP54``, are available.
+``ROSENBROCK4_CONTROLLER`` and ``RUNGE_KUTTA_CASH_KARP54`` adaptively
+change the step size during time evolution due to error controll, but
+``EULER`` does not.
+
+.. code:: ipython3
+
+ with reaction_rules():
+ A > ~A | 1.0
+
+ m1 = get_model()
+
+ w1 = ode.ODEWorld()
+ w1.set_value(Species("A"), 1.0)
+ sim1 = ode.ODESimulator(m1, w1, ode.EULER)
+ sim1.set_dt(0.01) # This is only effective for EULER
+ sim1.run(3.0, obs1)
+
+``ode.ODEFactory`` also accepts a solver type and a default step
+interval.
+
+.. code:: ipython3
+
+ run_simulation(3.0, model=m1, y0={"A": 1.0}, factory=ode.ODEFactory(ode.EULER, 0.01))
+
+
+
+.. image:: tutorial6_files/tutorial6_54_0.png
+
+
+See also examples listed below:
+
+- `Glycolysis of Human
+ Erythrocytes <../Examples/Glycolysis%20of%20Human%20Erythrocytes.ipynb>`__
+- `Drosophila Circadian
+ Clock <../Examples/Drosophila%20Circadian%20Clock.ipynb>`__
+- `Attractors <../Examples/Attractors.ipynb>`__
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+
+7. Introduction of Rule-based Modeling
+======================================
+
+E-Cell4 provides the rule-based modeling environment.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+7.1. Species.count
+------------------
+
+First, ``Species`` provides a function ``count``. ``Species.count``
+counts the number of matches between ``Species``.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b^1).B(b^1)")
+ sp2 = Species("A(b^1).A(b^1)")
+ pttrn1 = Species("A")
+ print(pttrn1.count(sp1)) # => 1
+ print(pttrn1.count(sp2)) # => 2
+
+
+.. parsed-literal::
+
+ 1
+ 2
+
+
+In the above case, ``Species.count`` just returns the number of
+``UnitSpecies`` named ``A`` in ``Species`` regardless of its sites. To
+specify the occupancy of a bond:
+
+.. code:: ipython2
+
+ pttrn1 = Species("A(b)")
+ pttrn2 = Species("A(b^_)")
+ print(pttrn1.count(sp1)) # => 0
+ print(pttrn2.count(sp1)) # => 1
+
+
+.. parsed-literal::
+
+ 0
+ 1
+
+
+where ``A(b)`` suggests that bond ``b`` is empty, and ``A(b^_)`` does
+that bond ``b`` is occupied. Underscore ``_`` means wildcard here.
+Similarly, you can also specify the state of sites.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b=u)")
+ pttrn1 = Species("A(b)")
+ pttrn2 = Species("A(b=u)")
+ print(pttrn1.count(sp1)) # => 1
+ print(pttrn2.count(sp1)) # => 1
+
+
+.. parsed-literal::
+
+ 1
+ 1
+
+
+``A(b)`` says nothing about the state, but ``A(b=u)`` specifies both
+state and bond. ``A(b=u)`` means that ``UnitSpecies`` named ``A`` has a
+site named ``b`` which state is ``u`` and the bond is empty. Wildcard
+``_`` is acceptable even in a state and name.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b=u^1).B(b=p^1)")
+ pttrn1 = Species("A(b=_^_)") # This is equivalent to `A(b^_)` here
+ pttrn2 = Species("_(b^_)")
+ print(pttrn1.count(sp1)) # => 1
+ print(pttrn2.count(sp1)) # => 2
+
+
+.. parsed-literal::
+
+ 1
+ 2
+
+
+Wildcard ``_`` matches anything, and the pattern matched is not
+consistent between wildcards even in the ``Species``. On the other hand,
+named wildcards, ``_1``, ``_2`` and so on, confer the consistency within
+the match.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b^1).B(b^1)")
+ pttrn1 = Species("_._")
+ pttrn2 = Species("_1._1")
+ print(pttrn1.count(sp1)) # => 2
+ print(pttrn2.count(sp1)) # => 0
+
+
+.. parsed-literal::
+
+ 2
+ 0
+
+
+where the first pattern matches in two ways (``A.B`` and ``B.A``), but
+the second matches nothing. ``Species.count`` always distinguishes the
+order of ``UnitSpecies`` even in the symmetric case. Thus, ``_1._1``
+does **not** mean the number of dimers.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b^1).A(b^1)")
+ pttrn1 = Species("_1._1")
+ print(pttrn1.count(sp1)) # => 2
+
+
+.. parsed-literal::
+
+ 2
+
+
+7.2. ReactionRule.count and generate
+------------------------------------
+
+``ReactionRule`` also has a function to count matches agaist the given
+list of reactants.
+
+.. code:: ipython2
+
+ rr1 = create_unimolecular_reaction_rule(Species("A(p=u)"), Species("A(p=p)"), 1.0)
+ sp1 = Species("A(b^1,p=u).B(b^1)")
+ print(rr1.count([sp1])) # => 1
+
+
+.. parsed-literal::
+
+ 1
+
+
+``ReactionRule.generate`` returns a list of ``ReactionRule``\ s
+generated based on the matches.
+
+.. code:: ipython2
+
+ print([rr.as_string() for rr in rr1.generate([sp1])])
+
+
+.. parsed-literal::
+
+ ['A(b^1,p=u).B(b^1)>A(b^1,p=p).B(b^1)|1']
+
+
+``ReactionRule.generate`` matters the order of ``Species`` in the given
+list:
+
+.. code:: ipython2
+
+ rr1 = create_binding_reaction_rule(Species("A(b)"), Species("B(b)"), Species("A(b^1).B(b^1)"), 1.0)
+ sp1 = Species("A(b)")
+ sp2 = Species("B(b)")
+ print([rr.as_string() for rr in rr1.generate([sp1, sp2])])
+ print([rr.as_string() for rr in rr1.generate([sp2, sp1])])
+
+
+.. parsed-literal::
+
+ ['A(b)+B(b)>A(b^1).B(b^1)|1']
+ []
+
+
+On the current implementation, ``ReactionRule.generate`` does **not**
+always return a list of unique ``ReactionRule``\ s.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b,c^1).A(b,c^1)")
+ sp2 = Species("B(b,c^1).B(b,c^1)")
+ print(rr1.count([sp1, sp2])) # => 4
+ print([rr.as_string() for rr in rr1.generate([sp1, sp2])])
+
+
+.. parsed-literal::
+
+ 4
+ ['A(b,c^1).A(b,c^1)+B(b,c^1).B(b,c^1)>A(b^1,c^2).A(b,c^2).B(b^1,c^3).B(b,c^3)|1', 'A(b,c^1).A(b,c^1)+B(b,c^1).B(b,c^1)>A(b^1,c^2).A(b,c^2).B(b,c^3).B(b^1,c^3)|1', 'A(b,c^1).A(b,c^1)+B(b,c^1).B(b,c^1)>A(b,c^1).A(b^2,c^1).B(b^2,c^3).B(b,c^3)|1', 'A(b,c^1).A(b,c^1)+B(b,c^1).B(b,c^1)>A(b,c^1).A(b^2,c^1).B(b,c^3).B(b^2,c^3)|1']
+
+
+``ReactionRules`` listed above look different, but all the products
+suggest the same.
+
+.. code:: ipython2
+
+ print(set([unique_serial(rr.products()[0]) for rr in rr1.generate([sp1, sp2])]))
+
+
+.. parsed-literal::
+
+ {'A(b,c^1).A(b^2,c^1).B(b^2,c^3).B(b,c^3)'}
+
+
+This is because these ``ReactionRule``\ s are generated based on the
+diffent matches though they produces the same ``Species``. Fot details,
+See the section below.
+
+Wildcard is also available in ``ReactionRule``.
+
+.. code:: ipython2
+
+ rr1 = create_unimolecular_reaction_rule(Species("A(p=u^_)"), Species("A(p=p^_)"), 1.0)
+ print([rr.as_string() for rr in rr1.generate([Species("A(p=u^1).B(p^1)")])])
+
+
+.. parsed-literal::
+
+ ['A(p=u^1).B(p^1)>A(p=p^1).B(p^1)|1']
+
+
+Of course, wildcard is accepted as a name of ``UnitSpecies``.
+
+.. code:: ipython2
+
+ rr1 = create_unimolecular_reaction_rule(Species("_(p=u)"), Species("_(p=p)"), 1.0)
+ print([rr.as_string() for rr in rr1.generate([Species("A(p=u)")])])
+ print([rr.as_string() for rr in rr1.generate([Species("B(b^1,p=u).C(b^1,p=u)")])])
+
+
+.. parsed-literal::
+
+ ['A(p=u)>A(p=p)|1']
+ ['B(b^1,p=u).C(b^1,p=u)>B(b^1,p=p).C(b^1,p=u)|1', 'B(b^1,p=u).C(b^1,p=u)>B(b^1,p=u).C(b^1,p=p)|1']
+
+
+Named wildcards in a state is useful to specify the correspondence
+between sites.
+
+.. code:: ipython2
+
+ rr1 = create_unbinding_reaction_rule(Species("AB(a=_1, b=_2)"), Species("B(b=_2)"), Species("A(a=_1)"), 1.0)
+ print([rr.as_string() for rr in rr1.generate([Species("AB(a=x, b=y)")])])
+ print([rr.as_string() for rr in rr1.generate([Species("AB(a=y, b=x)")])])
+
+
+.. parsed-literal::
+
+ ['AB(a=x,b=y)>B(b=y)+A(a=x)|1']
+ ['AB(a=y,b=x)>B(b=x)+A(a=y)|1']
+
+
+Nameless wildcard ``_`` does not care about equality between matches.
+Products are generated in order.
+
+.. code:: ipython2
+
+ rr1 = create_binding_reaction_rule(Species("_(b)"), Species("_(b)"), Species("_(b^1)._(b^1)"), 1.0)
+ print(rr1.as_string())
+ print([rr.as_string() for rr in rr1.generate([Species("A(b)"), Species("A(b)")])])
+ print([rr.as_string() for rr in rr1.generate([Species("A(b)"), Species("B(b)")])])
+
+
+.. parsed-literal::
+
+ _(b)+_(b)>_(b^1)._(b^1)|1
+ ['A(b)+A(b)>A(b^1).A(b^1)|1']
+ ['A(b)+B(b)>A(b^1).B(b^1)|1']
+
+
+For its symmetry, the former case above is sometimes preffered to have a
+half of the original kinetic rate. This is because the number of
+combinations of molecules in the former is :math:`n(n-1)/2` even though
+that in the later is :math:`n^2`, where both numbers of A and B
+molecules are :math:`n`. This is true for ``gillespie`` and ``ode``.
+However, in ``egfrd`` and ``spatiocyte``, a kinetic rate is intrinsic
+one, and not affected by the number of combinations. Thus, in E-Cell4,
+no modification in the rate is done even for the case. See
+`Homodimerization and
+Annihilation <../Tests/Homodimerization%20and%20Annihilation.ipynb>`__
+for the difference between algorithms.
+
+In constrast to nameless wildcard, named wildcard keeps its consistency,
+and always suggests the same value in the ``ReactionRule``.
+
+.. code:: ipython2
+
+ rr1 = create_binding_reaction_rule(Species("_1(b)"), Species("_1(b)"), Species("_1(b^1)._1(b^1)"), 1.0)
+ print(rr1.as_string())
+ print([rr.as_string() for rr in rr1.generate([Species("A(b)"), Species("A(b)")])])
+ print([rr.as_string() for rr in rr1.generate([Species("A(b)"), Species("B(b)")])]) # => []
+
+
+.. parsed-literal::
+
+ _1(b)+_1(b)>_1(b^1)._1(b^1)|1
+ ['A(b)+A(b)>A(b^1).A(b^1)|1']
+ []
+
+
+Named wildcard is consistent even between ``UnitSpecies``' and
+``site``'s names, technically.
+
+.. code:: ipython2
+
+ rr1 = create_binding_reaction_rule(Species("A(b=_1)"), Species("_1(b)"), Species("A(b=_1^1)._1(b^1)"), 1.0)
+ print(rr1.as_string())
+ print([rr.as_string() for rr in rr1.generate([Species("A(b=B)"), Species("A(b)")])]) # => []
+ print([rr.as_string() for rr in rr1.generate([Species("A(b=B)"), Species("B(b)")])])
+
+
+.. parsed-literal::
+
+ A(b=_1)+_1(b)>A(b=_1^1)._1(b^1)|1
+ []
+ ['A(b=B)+B(b)>A(b=B^1).B(b^1)|1']
+
+
+7.3. NetfreeModel
+-----------------
+
+``NetfreeModel`` is a ``Model`` class for the rule-based modeling. The
+interface of ``NetfreeModel`` is almost same with ``NetworkModel``, but
+takes into account rules and matches.
+
+.. code:: ipython2
+
+ rr1 = create_binding_reaction_rule(Species("A(r)"), Species("A(l)"), Species("A(r^1).A(l^1)"), 1.0)
+
+ m1 = NetfreeModel()
+ m1.add_reaction_rule(rr1)
+ print(m1.num_reaction_rules())
+
+ m2 = NetworkModel()
+ m2.add_reaction_rule(rr1)
+ print(m2.num_reaction_rules())
+
+
+.. parsed-literal::
+
+ 1
+ 1
+
+
+Python notation explained in `2. How to Build a
+Model <2.%20How%20to%20Build%20a%20Model.ipynb>`__ is available too. To
+get a model as ``NetfreeModel``, set ``is_netfree`` ``True`` in
+``get_model``:
+
+.. code:: ipython2
+
+ with reaction_rules():
+ A(r) + A(l) > A(r^1).A(l^1) | 1.0
+
+ m1 = get_model(is_netfree=True)
+ print(repr(m1))
+
+
+.. parsed-literal::
+
+ <ecell4.core.NetfreeModel object at 0x7fadee193110>
+
+
+``Model.query_reaction_rules`` returns a list of ``ReactionRule``\ s
+agaist the given reactants. ``NetworkModel`` just returns
+``ReactionRule``\ s based on the equality of ``Species``.
+
+.. code:: ipython2
+
+ print(len(m2.query_reaction_rules(Species("A(r)"), Species("A(l)")))) # => 1
+ print(len(m2.query_reaction_rules(Species("A(l,r)"), Species("A(l,r)")))) # => 0
+
+
+.. parsed-literal::
+
+ 1
+ 0
+
+
+On the other hand, ``NetfreeModel`` genarates the list by applying the
+stored ``ReactionRule``\ s in the rule-based way.
+
+.. code:: ipython2
+
+ print(len(m1.query_reaction_rules(Species("A(r)"), Species("A(l)")))) # => 1
+ print(len(m1.query_reaction_rules(Species("A(l,r)"), Species("A(l,r)")))) # => 1
+
+
+.. parsed-literal::
+
+ 1
+ 1
+
+
+``NetfreeModel`` does not cache generated objects. Thus,
+``NetfreeModel.query_reaction_rules`` is slow, but needs less memory.
+
+.. code:: ipython2
+
+ print(m1.query_reaction_rules(Species("A(l,r)"), Species("A(l,r)"))[0].as_string())
+ print(m1.query_reaction_rules(Species("A(l,r^1).A(l^1,r)"), Species("A(l,r)"))[0].as_string())
+ print(m1.query_reaction_rules(Species("A(l,r^1).A(l^1,r)"), Species("A(l,r^1).A(l^1,r)"))[0].as_string())
+
+
+.. parsed-literal::
+
+ A(l,r)+A(l,r)>A(l,r^1).A(l^1,r)|2
+ A(l,r^1).A(l^1,r)+A(l,r)>A(l,r^1).A(l^1,r^2).A(l^2,r)|2
+ A(l,r^1).A(l^1,r)+A(l,r^1).A(l^1,r)>A(l,r^1).A(l^1,r^2).A(l^2,r^3).A(l^3,r)|2
+
+
+``NetfreeModel.expand`` expands ``NetfreeModel`` to ``NetworkModel`` by
+iteratively applying ``ReactionRule``\ s agaist the given seeds.
+
+.. code:: ipython2
+
+ with reaction_rules():
+ _(b) + _(b) == _(b^1)._(b^1) | (1.0, 1.0)
+
+ m3 = get_model(True)
+ print(m3.num_reaction_rules())
+
+ m4 = m3.expand([Species("A(b)"), Species("B(b)")])
+ print(m4.num_reaction_rules())
+ print([rr.as_string() for rr in m4.reaction_rules()])
+
+
+.. parsed-literal::
+
+ 2
+ 6
+ ['A(b)+A(b)>A(b^1).A(b^1)|1', 'A(b)+B(b)>A(b^1).B(b^1)|1', 'B(b)+B(b)>B(b^1).B(b^1)|1', 'A(b^1).A(b^1)>A(b)+A(b)|1', 'A(b^1).B(b^1)>A(b)+B(b)|1', 'B(b^1).B(b^1)>B(b)+B(b)|1']
+
+
+To avoid the infinite iteration for expansion, you can limit the maximum
+number of iterations and of ``UnitSpecies`` in a ``Species``.
+
+.. code:: ipython2
+
+ m2 = m1.expand([Species("A(l, r)")], 100, {Species("A"): 4})
+ print(m2.num_reaction_rules()) # => 4
+ print([rr.as_string() for rr in m2.reaction_rules()])
+
+
+.. parsed-literal::
+
+ 4
+ ['A(l,r)+A(l,r)>A(l,r^1).A(l^1,r)|2', 'A(l,r^1).A(l^1,r)+A(l,r^1).A(l^1,r)>A(l,r^1).A(l^1,r^2).A(l^2,r^3).A(l^3,r)|2', 'A(l,r)+A(l,r^1).A(l^1,r)>A(l,r^1).A(l^1,r^2).A(l^2,r)|2', 'A(l,r)+A(l,r^1).A(l^1,r^2).A(l^2,r)>A(l,r^1).A(l^1,r^2).A(l^2,r^3).A(l^3,r)|2']
+
+
+7.4. Differences between Species, ReactionRule and NetfreeModel
+---------------------------------------------------------------
+
+The functions explained above is similar, but there are some differences
+in the criteria.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b^1).A(b^1)")
+ sp2 = Species("A(b)")
+ rr1 = create_unbinding_reaction_rule(sp1, sp2, sp2, 1.0)
+ print(sp1.count(sp1))
+ print([rr.as_string() for rr in rr1.generate([sp1])])
+
+
+.. parsed-literal::
+
+ 2
+ ['A(b^1).A(b^1)>A(b)+A(b)|1']
+
+
+Though ``Species.count`` suggests two different ways for matching
+(left-right and right-left), ``ReactionRule.generate`` returns only one
+``ReactionRule`` because the order doesn't affect the product.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b^1).B(b^1)")
+ rr1 = create_unbinding_reaction_rule(
+ sp1, Species("A(b)"), Species("B(b)"), 1.0)
+ sp2 = Species("A(b^1,c^2).A(b^3,c^2).B(b^1).B(b^3)")
+ print(sp1.count(sp2))
+ print([rr.as_string() for rr in rr1.generate([sp2])])
+
+
+.. parsed-literal::
+
+ 2
+ ['A(b^1,c^2).A(b^3,c^2).B(b^1).B(b^3)>A(b,c^1).A(b^2,c^1).B(b^2)+B(b)|1', 'A(b^1,c^2).A(b^3,c^2).B(b^1).B(b^3)>A(b^1,c^2).A(b,c^2).B(b^1)+B(b)|1']
+
+
+In this case, ``ReactionRule.generate`` works similarly with
+``Species.count``. However, ``Netfree.query_reaction_rules`` returns
+only one ``ReationRule`` with higher kinetic rate:
+
+.. code:: ipython2
+
+ m1 = NetfreeModel()
+ m1.add_reaction_rule(rr1)
+ print([rr.as_string() for rr in m1.query_reaction_rules(sp2)])
+
+
+.. parsed-literal::
+
+ ['A(b^1,c^2).B(b^1).A(b^3,c^2).B(b^3)>A(b,c^1).A(b^2,c^1).B(b^2)+B(b)|2']
+
+
+``NetfreeModel.query_reaction_rules`` checks if each ``ReactionRule``
+generated is the same with others, and summalizes it if possible.
+
+As explaned above, ``ReactionRule.generate`` matters the order of
+``Species``, but ``Netfree.query_reaction_rules`` does not.
+
+.. code:: ipython2
+
+ sp1 = Species("A(b)")
+ sp2 = Species("B(b)")
+ rr1 = create_binding_reaction_rule(sp1, sp2, Species("A(b^1).B(b^1)"), 1.0)
+ m1 = NetfreeModel()
+ m1.add_reaction_rule(rr1)
+ print([rr.as_string() for rr in rr1.generate([sp1, sp2])])
+ print([rr.as_string() for rr in m1.query_reaction_rules(sp1, sp2)])
+ print([rr.as_string() for rr in rr1.generate([sp2, sp1])]) # => []
+ print([rr.as_string() for rr in m1.query_reaction_rules(sp2, sp1)])
+
+
+.. parsed-literal::
+
+ ['A(b)+B(b)>A(b^1).B(b^1)|1']
+ ['A(b)+B(b)>A(b^1).B(b^1)|1']
+ []
+ ['B(b)+A(b)>A(b^1).B(b^1)|1']
+
+
+Named wildcards must be consistent in the context while nameless
+wildcards are not necessarily consistent.
+
+.. code:: ipython2
+
+ sp1 = Species("_(b)")
+ sp2 = Species("_1(b)")
+ sp3 = Species("A(b)")
+ sp4 = Species("B(b)")
+ rr1 = create_binding_reaction_rule(sp1, sp1, Species("_(b^1)._(b^1)"), 1)
+ rr2 = create_binding_reaction_rule(sp2, sp2, Species("_1(b^1)._1(b^1)"), 1)
+ print(sp1.count(sp2)) # => 1
+ print(sp1.count(sp3)) # => 1
+ print(sp2.count(sp2)) # => 1
+ print(sp2.count(sp3)) # => 1
+ print([rr.as_string() for rr in rr1.generate([sp3, sp3])])
+ print([rr.as_string() for rr in rr1.generate([sp3, sp4])])
+ print([rr.as_string() for rr in rr2.generate([sp3, sp3])])
+ print([rr.as_string() for rr in rr2.generate([sp3, sp4])]) # => []
+
+
+.. parsed-literal::
+
+ 1
+ 1
+ 1
+ 1
+ ['A(b)+A(b)>A(b^1).A(b^1)|1']
+ ['A(b)+B(b)>A(b^1).B(b^1)|1']
+ ['A(b)+A(b)>A(b^1).A(b^1)|1']
+ []
+
diff --git a/readthedocs/tutorials/tutorial8.rst b/readthedocs/tutorials/tutorial8.rst
new file mode 100644
index 0000000..b6ee223
--- /dev/null
+++ b/readthedocs/tutorials/tutorial8.rst
@@ -0,0 +1,260 @@
+
+8. More about 1. Brief Tour of E-Cell4 Simulations
+==================================================
+
+Once you read through `1. Brief Tour of E-Cell4
+Simulations <1.%20Brief%20Tour%20of%20E-Cell4%20Simulations>`__, it is
+NOT difficult to use ``World`` and ``Simulator``. ``volume`` and
+``{'C': 60}`` is equivalent of the ``World`` and solver is the
+``Simulator`` below.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ y = run_simulation(10.0, {'C': 60}, volume=1.0)
+
+
+
+.. image:: tutorial8_files/tutorial8_1_0.png
+
+
+Here we give you a breakdown for ``run_simulation``. ``run_simulation``
+use ODE simulator by default, so we create ``ODEWorld`` step by step.
+
+Creating ODEWorld
+-----------------
+
+You can create ``World`` like this.
+
+.. code:: ipython2
+
+ w = ode.ODEWorld(Real3(1, 1, 1))
+
+``Real3`` is a coordinate vector. In this example, the first argument
+for ``ODEWorld`` constructor is a cube. Note that you can NOT use volume
+for ``ode.ODEWorld`` argument, like ``run_simulation`` argument.
+
+Now you created a cube box for simulation, next let's throw molecules
+into the cube.
+
+.. code:: ipython2
+
+ w = ode.ODEWorld(Real3(1, 1, 1))
+ w.add_molecules(Species('C'), 60)
+ print(w.t(), w.num_molecules(Species('C'))) # must return (0.0, 60)
+
+
+.. parsed-literal::
+
+ 0.0 60
+
+
+Use ``add_molecules`` to add molecules, ``remove_molecules`` to remove
+molecules, ``num_molecules`` to know the number of molecules. First
+argument for each method is the ``Species`` you want to know. You can
+get current time by ``t`` method. However the number of molecules in ODE
+solver is real number, in these ``_molecules`` functions work only for
+integer number. When you handle real numbers in ODE, use ``set_value``
+and ``get_value``.
+
+How to Use Real3
+----------------
+
+Before the detail of ``Simulator``, we explaing more about ``Real3``.
+
+.. code:: ipython2
+
+ pos = Real3(1, 2, 3)
+ print(pos) # must print like <ecell4.core.Real3 object at 0x7f44e118b9c0>
+ print(tuple(pos)) # must print (1.0, 2.0, 3.0)
+
+
+.. parsed-literal::
+
+ <ecell4.core.Real3 object at 0x7f712f1c6af8>
+ (1.0, 2.0, 3.0)
+
+
+You can not print the contents in ``Real3`` object directly. You need to
+convert ``Real3`` to Python tuple or list once.
+
+.. code:: ipython2
+
+ pos1 = Real3(1, 1, 1)
+ x, y, z = pos[0], pos[1], pos[2]
+ pos2 = pos1 + pos1
+ pos3 = pos1 * 3
+ pos4 = pos1 / 5
+ print(length(pos1)) # must print 1.73205080757
+ print(dot_product(pos1, pos3)) # must print 9.0
+
+
+.. parsed-literal::
+
+ 1.7320508075688772
+ 9.0
+
+
+You can use basic function like ``dot_product``. Of course, you can
+convert ``Real3`` to numpy array too.
+
+.. code:: ipython2
+
+ import numpy
+ a = numpy.asarray(tuple(Real3(1, 2, 3)))
+ print(a) # must print [ 1. 2. 3.]
+
+
+.. parsed-literal::
+
+ [ 1. 2. 3.]
+
+
+``Integer3`` represents a triplet of integers.
+
+.. code:: ipython2
+
+ g = Integer3(1, 2, 3)
+ print(tuple(g))
+
+
+.. parsed-literal::
+
+ (1, 2, 3)
+
+
+Of course, you can also apply simple arithmetics to ``Integer3``.
+
+.. code:: ipython2
+
+ print(tuple(Integer3(1, 2, 3) + Integer3(4, 5, 6))) # => (5, 7, 9)
+ print(tuple(Integer3(4, 5, 6) - Integer3(1, 2, 3))) # => (3, 3, 3)
+ print(tuple(Integer3(1, 2, 3) * 2)) # => (2, 4, 6)
+ print(dot_product(Integer3(1, 2, 3), Integer3(4, 5, 6))) # => 32
+ print(length(Integer3(1, 2, 3))) # => 3.74165738677
+
+
+.. parsed-literal::
+
+ (5, 7, 9)
+ (3, 3, 3)
+ (2, 4, 6)
+ 32
+ 3.7416573867739413
+
+
+Creating and Running ODESimulator
+---------------------------------
+
+You can create a ``Simulator`` with ``Model`` and ``World`` like
+
+.. code:: ipython2
+
+ with reaction_rules():
+ A + B > C | 0.01 # equivalent to create_binding_reaction_rule
+ C > A + B | 0.3 # equivalent to create_unbinding_reaction_rule
+
+ m = get_model()
+
+ sim = ode.ODESimulator(m, w)
+ sim.run(10.0)
+
+then call ``run`` method, the simulation will run. In this example the
+simulation runs for 10seconds.
+
+You can check the state of the ``World`` like this.
+
+.. code:: ipython2
+
+ print(w.t(), w.num_molecules(Species('C'))) # must return (10.0, 30)
+
+
+.. parsed-literal::
+
+ 10.0 30
+
+
+You can see that the number of the ``Species`` ``C`` decreases from 60
+to 30.
+
+``World`` describes the state of a timepoint, so you can NOT see the
+transition of the simulation with the ``World``. To obtain the
+time-series result, use ``Observer``.
+
+.. code:: ipython2
+
+ w = ode.ODEWorld(Real3(1, 1, 1))
+ w.add_molecules(Species('C'), 60)
+ sim = ode.ODESimulator(m, w)
+
+ obs = FixedIntervalNumberObserver(0.1, ('A', 'C'))
+ sim.run(10.0, obs)
+ print(obs.data()) # must return [[0.0, 0.0, 60.0], ..., [10.0, 29.994446899691276, 30.005553100308752]]
+
+
+.. parsed-literal::
+
+ [[0.0, 0.0, 60.0], [0.1, 1.7722206142399386, 58.22777938576007], [0.2, 3.4860124973550763, 56.513987502644945], [0.30000000000000004, 5.1376332940411835, 54.86236670595884], [0.4, 6.7240908311569765, 53.27590916884304], [0.5, 8.243129777354657, 51.756870222645354], [0.6000000000000001, 9.693203786345993, 50.30679621365402], [0.7000000000000001, 11.073435609634762, 48.92656439036526], [0.8, 12.383567709304009, 47.61643229069602], [0.9, 13.62390593330331, 46.376094066696716], [1.0, 14. [...]
+
+
+There are several types of ``Observer``\ s for E-Cell4.
+``FixedIntervalNumberObserver`` is the simplest ``Observer`` to obtain
+the time-series result. As its name suggests, this ``Observer`` records
+the number of molecules for each time-step. The 1st argument is the
+time-step, the 2nd argument is the molecule types. You can check the
+result with ``data`` method, but there is a shortcut for this.
+
+.. code:: ipython2
+
+ viz.plot_number_observer(obs)
+
+
+
+.. image:: tutorial8_files/tutorial8_25_0.png
+
+
+This plots the time-series result easily.
+
+We explained the internal of ``run_simulation`` function. When you
+change the ``World`` after creating the ``Simulator``, you need to
+indicate it to ``Simulator``. So do NOT forget to call
+``sim.initialize()`` after that.
+
+Switching the Solver
+--------------------
+
+It is NOT difficult to switch the solver to stochastic method, as we
+showed ``run_simulation``.
+
+.. code:: ipython2
+
+ from ecell4 import *
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ m = get_model()
+
+ # ode.ODEWorld -> gillespie.GillespieWorld
+ w = gillespie.GillespieWorld(Real3(1, 1, 1))
+ w.add_molecules(Species('C'), 60)
+
+ # ode.ODESimulator -> gillespie.GillespieSimulator
+ sim = gillespie.GillespieSimulator(m, w)
+ obs = FixedIntervalNumberObserver(0.1, ('A', 'C'))
+ sim.run(10.0, obs)
+
+ viz.plot_number_observer(obs)
+
+
+
+.. image:: tutorial8_files/tutorial8_28_0.png
+
+
+``World`` and ``Simulator`` never change the ``Model`` itself, so you
+can switch several ``Simulator``\ s for 1 ``Model``.
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new file mode 100644
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@@ -0,0 +1,353 @@
+
+9. Spatial Gillespie Method
+===========================
+
+9.1. Spaces in E-Cell4
+----------------------
+
+What the space in E-Cell4 looks like?
+
+.. code:: ipython2
+
+ from ecell4 import *
+
+ w1 = ode.ODEWorld(Real3(1, 1, 1))
+ w2 = gillespie.GillespieWorld(Real3(1, 1, 1))
+
+We created a cube size, ``1``, on a side for ``ODEWorld`` and
+``GillespieWorld``. In this case the volume only matters, that is
+
+.. code:: ipython2
+
+ w3 = ode.ODEWorld(Real3(2, 0.5, 1)) # is almost equivalent to 'w1'
+ w4 = gillespie.GillespieWorld(Real3(2, 2, 0.25)) # is almost equivalent to 'w2'
+
+This returns the same results. Because the volume is same as ``1``.
+
+This seems reasonable in homogeneous system, but the cell is NOT
+homogeneous. So we need to consider a space for molecular localization.
+
+You can use several types of space and simulation methods in E-Cell4. We
+show an example with spatial Gillespie method here.
+
+9.2. Spatial Gillespie Method
+-----------------------------
+
+In E-Cell4, the Spatial Gillespie method is included in ``meso`` module.
+Let's start with ``run_simulation`` like ``ode``.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ import numpy
+ from ecell4 import *
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ y = run_simulation(numpy.linspace(0, 10, 100), {'C': 60}, solver='meso')
+
+
+
+.. image:: tutorial9_files/tutorial9_6_0.png
+
+
+At the steady state, the number of ``C`` is given as follows:
+
+.. math::
+
+
+ \frac{d\mathrm{C}}{dt}=0.01{\cdot}\frac{\mathrm{A}}{V}{\cdot}\frac{\mathrm{B}}{V}-0.3{\cdot}\frac{\mathrm{C}}{V}=0\\
+ 0.01\left(60-\mathrm{C}\right)^2=0.3\mathrm{C}\times V\\
+ \mathrm{C}=30.
+
+You will obtain almost the same result with ``ode`` or ``gillespie``
+(may take longer time than ``ode`` or ``gillespie``). This is not
+surprising because ``meso`` module is almost same with Gillespie unless
+you give additional spatial parameter.
+
+Next we will decompose ``run_simulation``.
+
+.. code:: ipython2
+
+ from ecell4 import *
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ m = get_model()
+
+ w = meso.MesoscopicWorld(Real3(1, 1, 1), Integer3(1, 1, 1)) # XXX: Point2
+ w.bind_to(m) # XXX: Point1
+ w.add_molecules(Species('C'), 60)
+
+ sim = meso.MesoscopicSimulator(w) # XXX: Point1
+ obs = FixedIntervalNumberObserver(0.1, ('A', 'B', 'C'))
+ sim.run(10, obs)
+
+ viz.plot_number_observer(obs)
+
+
+
+.. image:: tutorial9_files/tutorial9_9_0.png
+
+
+This is nothing out of the ordinary one except for ``MesoscopicWorld``
+and ``MesoscopicSimulator``, but you can see some new elements.
+
+First in ``w.bind_to(m)`` we asscociated a ``Model`` to the ``World``.
+In the basic exercises before, we did NOT do this. In spatial methods,
+``Species`` attributes are necessary. Do not forget to call this. After
+that, only the ``World`` is required to create a
+``MesoscopicSimulator``.
+
+Next, the important difference is the second argument for
+MesoscopicWorld, i.e. ``Integer3(1, 1, 1)``. ``ODEWorld`` and
+``GillespieWorld`` do NOT have this second argument. Before we explain
+this, let's change this argument and run the simulation again.
+
+.. code:: ipython2
+
+ from ecell4 import *
+
+ with reaction_rules():
+ A + B == C | (0.01, 0.3)
+
+ m = get_model()
+
+ w = meso.MesoscopicWorld(Real3(1, 1, 1), Integer3(4, 4, 4)) # XXX: Point2
+ w.bind_to(m) # XXX: Point1
+ w.add_molecules(Species('C'), 60)
+
+ sim = meso.MesoscopicSimulator(w) # XXX: Point1
+ obs = FixedIntervalNumberObserver(0.1, ('A', 'B', 'C'))
+ sim.run(10, obs)
+
+ viz.plot_number_observer(obs)
+
+
+
+.. image:: tutorial9_files/tutorial9_11_0.png
+
+
+| You must have the different plot. If you increase value in the
+ ``Integer3``, you will have more different one.
+| Actually this second argument means the number of spatical partitions.
+ ``meso`` is almost same with ``gillespie``, but ``meso`` divides the
+ space into cuboids (we call these cuboids subvolumes) and each
+ subvolume has different molecular concentration by contrast
+ ``gillespie`` has only one uniform closed space. So in the preceding
+ example, we divided ``1`` cube with sides ``1`` into ``64`` (4x4x4)
+ cubes with sides ``0.25``. We threw 60 ``C`` molecules into the
+ ``World``. Thus, each ``subvolume`` has 1 species at most.
+
+9.3. Defining Molecular Diffusion Coefficient
+---------------------------------------------
+
+Where the difference is coming from? This is because we do NOT consider
+molecular diffusion coefficient, although we got a space with ``meso``.
+To setup diffusion coefficient, use ``Species`` attribute ``'D'`` in the
+way described before (`2. How to Build a
+Model <2.%20How%20to%20Build%20a%20Model.ipynb>`__). As shown in `1.
+Brief Tour of E-Cell4
+Simulations <1.%20Brief%20Tour%20of%20E-Cell4%20Simulations.ipynb>`__,
+we use E-Cell4 special notation here.
+
+.. code:: ipython2
+
+ with species_attributes():
+ A | {'D': '1'}
+ B | {'D': '1'}
+ C | {'D': '1'}
+
+ # A | B | C | {'D': '1'} # means the same as above
+
+ get_model()
+
+
+
+
+.. parsed-literal::
+
+ <ecell4.core.NetworkModel at 0x7f8a1b69c430>
+
+
+
+You can setup diffusion coefficient with ``with species_attributes():``
+statement. Here we set all the diffusion coefficient as ``1``. Let's
+simulate this model again. Now you must have the almost same result with
+``gillespie`` even with large ``Integer3`` value (the simulation will
+takes much longer than ``gillespie``).
+
+How did the molecular diffusion work for the problem? Think about free
+diffusion (the diffusion coefficient of a Species is :math:`D`) in 3D
+space. The unit of diffusion coefficient is the square of length divided
+by time like :math:`\mathrm{\mu m}^2/s` or :math:`\mathrm{nm}^2/\mu s`.
+
+It is known that the average of the square of point distance from time
+:math:`0` to :math:`t` is equal to :math:`6Dt`. Conversely the average
+of the time scale in a space with length scale :math:`l` is about
+:math:`l^2/6D`.
+
+In the above case, the size of each subvolume is 0.25 and the diffusion
+coefficient is 1. Thus the time scale is about 0.01 sec. If the
+molecules of the ``Species`` ``A`` and ``B`` are in the same subvolume,
+it takes about 1.5 sec to react, so in most cases the diffusion is
+faster than the reaction and the molecules move to other subvolume even
+dissociated in the same subvolume. The smaller :math:`l`, the smaller
+subvolume's volume :math:`l^3`, so the reaction rate after dissociation
+is faster, and the time of the diffusion and the transition between the
+subvolume gets smaller too.
+
+9.4. Molecular localization
+---------------------------
+
+We have used ``add_molecules`` function to add molecules to ``World`` in
+the same manner as ``ode`` or ``gillespie``. Meanwhile in
+``MesoscopicWorld``, you can put in molecules according to the spatial
+presentation.
+
+.. code:: ipython2
+
+ from ecell4 import *
+
+ w = meso.MesoscopicWorld(Real3(1, 1, 1), Integer3(3, 3, 3))
+ w.add_molecules(Species('A'), 120)
+ w.add_molecules(Species('B'), 120, Integer3(1, 1, 1))
+
+In ``MesoscopicWorld``, you can set the subvolume and the molecule
+locations by giving the third argument ``Integer3`` to
+``add_molecules``. In the above example, the molecule type ``A`` spreads
+all over the space, but the molecule type ``B`` only locates in a
+subvolume at the center of the volume. To check this, use
+``num_molecules`` function with a coordinate.
+
+.. code:: ipython2
+
+ print(w.num_molecules(Species('B'))) # must print 120
+ print(w.num_molecules(Species('B'), Integer3(0, 0, 0))) # must print 0
+ print(w.num_molecules(Species('B'), Integer3(1, 1, 1))) # must print 120
+
+
+.. parsed-literal::
+
+ 120
+ 0
+ 120
+
+
+Furthermore, if you have IPython Notebook environment, you can visualize
+the molecular localization with ``ecell4.viz`` module.
+
+.. code:: ipython2
+
+ # viz.plot_world(w, radius=0.01)
+ viz.plot_world(w, interactive=False)
+
+
+
+.. image:: tutorial9_files/tutorial9_22_0.png
+
+
+``viz.plot_world`` function visualize the location of the molecules in
+IPython Notebook cell by giving the ``World``. You can set the molecule
+size with ``radius``. Now you can set the molecular localization to the
+``World``, next let's simulate this. In the above example, we set the
+diffusion coefficient 1 and the World side 1, so 10 seconds is enough to
+stir this. After the simulation, check the result with calling
+``viz.plot_world`` again.
+
+9.5. Molecular initial location and the reaction
+------------------------------------------------
+
+This is an extreme example to check how the molecular localization
+affects the reaction.
+
+.. code:: ipython2
+
+ %matplotlib inline
+ from ecell4 import *
+
+ with species_attributes():
+ A | B | C | {'D': '1'}
+
+ with reaction_rules():
+ A + B > C | 0.01
+
+ m = get_model()
+ w = meso.MesoscopicWorld(Real3(10, 1, 1), Integer3(10, 1, 1))
+ w.bind_to(m)
+
+This model consists only of a simple binding reaction. The ``World`` is
+a long x axis cuboid, and molecules are located off-center.
+
+.. code:: ipython2
+
+ w.add_molecules(Species('A'), 1200, Integer3(2, 0, 0))
+ w.add_molecules(Species('B'), 1200, Integer3(7, 0, 0))
+ # viz.plot_world(w, radius=0.025)
+ viz.plot_world(w, interactive=False)
+
+
+
+.. image:: tutorial9_files/tutorial9_27_0.png
+
+
+On a different note, there is a reason not to set ``Integer3(0, 0, 0)``
+or ``Integer3(9, 0, 0)``. In E-Cell4, basically we adopt periodic
+boundary condition for everything. So the forementioned two subvolumes
+are actually adjoining.
+
+After realizing the location expected, simulate it with
+``MesoscopicSimulator``.
+
+.. code:: ipython2
+
+ sim = meso.MesoscopicSimulator(w)
+ obs1 = NumberObserver(('A', 'B', 'C')) # XXX: saves the numbers after every steps
+ sim.run(5, obs1)
+ viz.plot_number_observer(obs1)
+
+
+
+.. image:: tutorial9_files/tutorial9_29_0.png
+
+
+.. code:: ipython2
+
+ # viz.plot_world(w, radius=0.025)
+ viz.plot_world(w, interactive=False)
+
+
+
+.. image:: tutorial9_files/tutorial9_30_0.png
+
+
+To check the effect of initial coordinates, we recommend that you locate
+the molecules homogeneously with ``meso`` or simulate with
+``gillespie``.
+
+.. code:: ipython2
+
+ w = meso.MesoscopicWorld(Real3(10, 1, 1), Integer3(10, 1, 1))
+ w.bind_to(m)
+ w.add_molecules(Species('A'), 1200)
+ w.add_molecules(Species('B'), 1200)
+
+ sim = meso.MesoscopicSimulator(w)
+ obs2 = NumberObserver(('A', 'B', 'C')) # XXX: saves the numbers after every steps
+ sim.run(5, obs2)
+ viz.plot_number_observer(obs1, "-", obs2, "--")
+
+
+
+.. image:: tutorial9_files/tutorial9_32_0.png
+
+
+The solid line is biased case, and the dash line is non-biased. The
+biased reaction is obviously slow. And you may notice that the shape of
+time-series is also different between the solid and dash lines. This is
+because it takes some time for the molecule ``A`` and ``B`` to collide
+due to the initial separation. Actually it takes
+:math:`4^2/2(D_\mathrm{A}+D_\mathrm{B})=4` seconds to move the initial
+distance between ``A`` and ``B`` (about 4).
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+++ b/requirements.txt
@@ -0,0 +1,5 @@
+recommonmark
+numpydoc
+ipython
+pip>=8.1.2
+ecell>=4.1.0
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