[Python-modules-commits] [python-fisx] 01/03: New upstream version 1.1.2
Frédéric-Emmanuel Picca
picca at moszumanska.debian.org
Sun Nov 27 14:42:04 UTC 2016
This is an automated email from the git hooks/post-receive script.
picca pushed a commit to branch master
in repository python-fisx.
commit fe656bd54a9f339ee4ccddadde86fe07f78a88c2
Author: Picca Frédéric-Emmanuel <picca at debian.org>
Date: Sun Nov 27 10:27:03 2016 +0100
New upstream version 1.1.2
---
PKG-INFO | 6 +--
README.rst | 2 +-
changelog.txt | 7 ++++
fisx_data/MShellConstants.dat | 78 ++++++++++++++++++++++-----------------
python/fisx.egg-info/PKG-INFO | 6 +--
python/fisx.egg-info/requires.txt | 2 +-
python/fisx/tests/__init__.py | 16 --------
src/fisx_element.cpp | 17 +++++++--
src/fisx_version.h | 2 +-
9 files changed, 74 insertions(+), 62 deletions(-)
diff --git a/PKG-INFO b/PKG-INFO
index cfc0a17..29c51a3 100644
--- a/PKG-INFO
+++ b/PKG-INFO
@@ -1,12 +1,12 @@
Metadata-Version: 1.1
Name: fisx
-Version: 1.1.1
+Version: 1.1.2
Summary: Quantitative X-Ray Fluorescence Analysis Support Library
Home-page: https://github.com/vasole/fisx
Author: V. Armando Solé
Author-email: sole at esrf.fr
License: MIT
-Download-URL: https://github.com/vasole/fisx/archive/v1.1.1.tar.gz
+Download-URL: https://github.com/vasole/fisx/archive/v1.1.2.tar.gz
Description: ====
fisx
====
@@ -41,7 +41,7 @@ Description: ====
Installation
------------
- To build the library for python use, just use the ``python setup.py install`` approach. It is convenient (but not mandatory) to have cython >= 0.17 installed.
+ To install the library for Python just use ``pip install fisx``. If you want build the library for python use from the code source repository, just use one of the ``pip install .`` or the ``python setup.py install`` approaches. It is convenient (but not mandatory) to have cython >= 0.17 installed for it.
Testing
-------
diff --git a/README.rst b/README.rst
index c3c288a..98d2936 100644
--- a/README.rst
+++ b/README.rst
@@ -32,7 +32,7 @@ This code is relased under the MIT license as detailed in the LICENSE file.
Installation
------------
-To build the library for python use, just use the ``python setup.py install`` approach. It is convenient (but not mandatory) to have cython >= 0.17 installed.
+To install the library for Python just use ``pip install fisx``. If you want build the library for python use from the code source repository, just use one of the ``pip install .`` or the ``python setup.py install`` approaches. It is convenient (but not mandatory) to have cython >= 0.17 installed for it.
Testing
-------
diff --git a/changelog.txt b/changelog.txt
index c52157e..f2959f4 100644
--- a/changelog.txt
+++ b/changelog.txt
@@ -1,3 +1,10 @@
+VERSION 1.1.2
+
+Correct inconsistency on M-shell data
+
+Correct problem calculating partial photoelectric cross-sections close to the
+Mo edge.
+
VERSION 1.1.1
Correct error on internal method name (issue #18)
diff --git a/fisx_data/MShellConstants.dat b/fisx_data/MShellConstants.dat
index c07628a..dd89788 100644
--- a/fisx_data/MShellConstants.dat
+++ b/fisx_data/MShellConstants.dat
@@ -9,6 +9,18 @@
#U07 Physical Review A volume 27 number 6 (1983) 2989-2994.
#U08 Widths are given in eV
#U09
+#U10 According to the last reference, Coster-Kronig transitions are highly
+#U11 overestimated. That can be appreciated on TABLE I of the reference where
+#U12 the sum of Coster-Kronig and fluorescence probabilities is more than one.
+#U13 Because of that, this file takes the Coster-Kronig transition probabilities
+#U14 from the EPDL97 library for Z < 83 while keeping the fluorescence yields for
+#U15 compatibility reasons. The EPDL97 reference is:
+#U16
+#U17 D.E. Cullen, et al., "Tables and Graphs of Atomic Subshell and
+#U18 Relaxation Data Derived from the LLNL Evaluated Atomic Data Library
+#U19 (EADL), Z = 1 - 100," Lawrence Livermore National Laboratory, UCRL-50400,
+#U20 Vol. 30, October 1991
+#U21
#S 1 M1 x-ray data
#N 7
@@ -62,39 +74,39 @@
47 0 0 0 0 0 0
48 0 0 0 0 0 0
49 0 0 0 0 0 0
-50 0 0 0 0 0 0
-51 0 0 0 0 0 0
-52 0 0 0 0 0 0
-53 0 0 0 0 0 0
-54 0 0 0 0 0 0
-55 0 0 0 0 0 0
-56 0 0 0 0 0 0
-57 0 0 0 0 0 0
-58 0 0 0 0 0 0
-59 0 0 0 0 0 0
-60 0 0 0 0 0 0
-61 0 0 0 0 0 0
-62 0 0 0 0 0 0
-63 0 0 0 0 0 0
-64 0 0 0 0 0 0
-65 0 0 0 0 0 0
-66 0 0 0 0 0 0
-67 0.292 0.609 0.082 0.114 0.00099 15.66
-68 0.25633 0.613 0.081333 0.11367 0.0010533 16.037
-69 0.22067 0.617 0.080667 0.11333 0.0011167 16.413
-70 0.185 0.621 0.08 0.113 0.00118 16.79
-71 0.17425 0.6245 0.0815 0.115 0.0012925 16.797
-72 0.1635 0.628 0.083 0.117 0.001405 16.805
-73 0.15275 0.6315 0.0845 0.119 0.0015175 16.813
-74 0.142 0.635 0.086 0.121 0.00163 16.82
-75 0.14025 0.6235 0.08625 0.121 0.0017575 17.063
-76 0.1385 0.612 0.0865 0.121 0.001885 17.305
-77 0.13675 0.6005 0.08675 0.121 0.0020125 17.547
-78 0.135 0.589 0.087 0.121 0.00214 17.79
-79 0.1325 0.589 0.0875 0.1215 0.002305 18.015
-80 0.13 0.589 0.088 0.122 0.00247 18.24
-81 0.126 0.5906 0.0886 0.1224 0.002668 18.402
-82 0.122 0.5922 0.0892 0.1228 0.002866 18.564
+50 2.9198E-01 4.2624E-01 5.6177E-02 8.0645E-02 1.7507E-04 0
+51 2.9451E-01 4.2718E-01 5.5923E-02 8.0133E-02 1.9747E-04 0
+52 2.9271E-01 4.2860E-01 5.6954E-02 8.1460E-02 2.2625E-04 0
+53 2.7653E-01 4.3513E-01 6.1110E-02 8.7306E-02 2.6922E-04 0
+54 2.3950E-01 4.3833E-01 7.5698E-02 1.0800E-01 3.6657E-04 0
+55 2.4382E-01 4.3842E-01 7.5539E-02 1.0757E-01 4.1086E-04 0
+56 2.4520E-01 4.3943E-01 7.6035E-02 1.0807E-01 4.5989E-04 0
+57 2.4645E-01 4.4049E-01 7.6450E-02 1.0852E-01 5.1262E-04 0
+58 2.5276E-01 4.4444E-01 7.3374E-02 1.0408E-01 5.2602E-04 0
+59 2.5664E-01 4.4724E-01 7.1866E-02 1.0186E-01 5.5839E-04 0
+60 2.5940E-01 4.5044E-01 7.0546E-02 9.9876E-02 5.9208E-04 0
+61 2.6148E-01 4.5311E-01 6.9662E-02 9.8577E-02 6.2929E-04 0
+62 2.6246E-01 4.5610E-01 6.8974E-02 9.7522E-02 6.6834E-04 0
+63 2.6255E-01 4.5979E-01 6.8380E-02 9.6603E-02 7.0907E-04 0
+64 2.6147E-01 4.6310E-01 6.9057E-02 9.5677E-02 7.7361E-04 0
+65 2.6104E-01 4.6754E-01 6.7370E-02 9.5008E-02 7.9611E-04 0
+66 2.5917E-01 4.7198E-01 6.7033E-02 9.4440E-02 8.4314E-04 0
+67 2.5686E-01 4.7683E-01 6.6684E-02 9.3795E-02 0.00099 15.66
+68 2.5355E-01 4.8241E-01 6.6487E-02 9.3477E-02 0.0010533 16.037
+69 2.4889E-01 4.8885E-01 6.6501E-02 9.3330E-02 0.0011167 16.413
+70 2.4568E-01 4.9467E-01 6.6256E-02 9.2932E-02 0.00118 16.79
+71 2.2489E-01 5.1268E-01 6.8405E-02 9.5615E-02 0.0012925 16.797
+72 1.9344E-01 5.3799E-01 7.1570E-02 9.9976E-02 0.001405 16.805
+73 1.4999E-01 5.7291E-01 7.6090E-02 1.0625E-01 0.0015175 16.813
+74 1.2833E-01 5.9048E-01 7.8422E-02 1.0943E-01 0.00163 16.82
+75 1.2860E-01 5.9132E-01 7.8704E-02 1.0963E-01 0.0017575 17.063
+76 1.2859E-01 5.9217E-01 7.9039E-02 1.0978E-01 0.001885 17.305
+77 1.2811E-01 5.9341E-01 7.9521E-02 1.1012E-01 0.0020125 17.547
+78 1.2733E-01 5.9385E-01 8.0073E-02 1.1061E-01 0.00214 17.79
+79 1.2586E-01 5.9503E-01 8.0617E-02 1.1119E-01 0.002305 18.015
+80 1.2456E-01 5.9564E-01 8.1332E-02 1.1181E-01 0.00247 18.24
+81 1.2319E-01 5.9605E-01 8.1979E-02 1.1263E-01 0.002668 18.402
+82 1.2080E-01 5.9704E-01 8.2767E-02 1.1335E-01 0.002866 18.564
83 0.118 0.5938 0.0898 0.1232 0.003064 18.726
84 0.114 0.5954 0.0904 0.1236 0.003262 18.888
85 0.11 0.597 0.091 0.124 0.00346 19.05
diff --git a/python/fisx.egg-info/PKG-INFO b/python/fisx.egg-info/PKG-INFO
index cfc0a17..29c51a3 100644
--- a/python/fisx.egg-info/PKG-INFO
+++ b/python/fisx.egg-info/PKG-INFO
@@ -1,12 +1,12 @@
Metadata-Version: 1.1
Name: fisx
-Version: 1.1.1
+Version: 1.1.2
Summary: Quantitative X-Ray Fluorescence Analysis Support Library
Home-page: https://github.com/vasole/fisx
Author: V. Armando Solé
Author-email: sole at esrf.fr
License: MIT
-Download-URL: https://github.com/vasole/fisx/archive/v1.1.1.tar.gz
+Download-URL: https://github.com/vasole/fisx/archive/v1.1.2.tar.gz
Description: ====
fisx
====
@@ -41,7 +41,7 @@ Description: ====
Installation
------------
- To build the library for python use, just use the ``python setup.py install`` approach. It is convenient (but not mandatory) to have cython >= 0.17 installed.
+ To install the library for Python just use ``pip install fisx``. If you want build the library for python use from the code source repository, just use one of the ``pip install .`` or the ``python setup.py install`` approaches. It is convenient (but not mandatory) to have cython >= 0.17 installed for it.
Testing
-------
diff --git a/python/fisx.egg-info/requires.txt b/python/fisx.egg-info/requires.txt
index 296d654..24ce15a 100644
--- a/python/fisx.egg-info/requires.txt
+++ b/python/fisx.egg-info/requires.txt
@@ -1 +1 @@
-numpy
\ No newline at end of file
+numpy
diff --git a/python/fisx/tests/__init__.py b/python/fisx/tests/__init__.py
index 5076684..a47fc22 100644
--- a/python/fisx/tests/__init__.py
+++ b/python/fisx/tests/__init__.py
@@ -25,22 +25,6 @@
# THE SOFTWARE.
#
#############################################################################*/
-if 0:
- import os
- if os.path.exists('PyMca'):
- if os.path.exists('setup.py'):
- if os.path.exists('py2app_setup.py'):
- txt ='Tests cannnot be imported from top source directory'
- raise ImportError(txt)
- from PyMca.tests.TestAll import main as testAll
- from PyMca.tests.ConfigDictTest import test as testConfigDict
- from PyMca.tests.EdfFileTest import test as testEdfFile
- from PyMca.tests.ElementsTest import test as testElements
- from PyMca.tests.GefitTest import test as testGefit
- from PyMca.tests.PCAToolsTest import test as testPCATools
- from PyMca.tests.SpecfileTest import test as testSpecfile
- from PyMca.tests.specfilewrapperTest import test as testSpecfilewrapper
-
from fisx.tests.testAll import main as testAll
from fisx.tests.testXRF import test as testXRF
from fisx.tests.testSimpleSpecfile import test as testSimpleSpecfile
diff --git a/src/fisx_element.cpp b/src/fisx_element.cpp
index 41b94b1..9bce9b5 100644
--- a/src/fisx_element.cpp
+++ b/src/fisx_element.cpp
@@ -742,20 +742,29 @@ std::map<std::string, double> \
i1w += 1;
}
i2w = i1w + 1;
+ x0w = c_it->second[i1w];
+ x1w = c_it->second[i2w];
+ // check for duplicates
+ if ((x1w - x0w) < 1.0E-10)
+ {
+ i1w += 1;
+ i2w += 1;
+ x0w = c_it->second[i1w];
+ x1w = c_it->second[i2w];
+ }
y0 = y_it->second[i1w];
y1 = y_it->second[i2w];
x0w = c_it->second[i1w];
x1w = c_it->second[i2w];
- B = 1.0 / log( x1w / x0w);
- A = log(x1w/energy) * B;
- B *= log( energy / x0w);
- result[shell] = exp(A * log(y0) + B * log(y1));
+ result[shell] = exp(log(y0) + (log(y1 / y0) / log(x1w / x0w)) * log(energy/x0w));
}
}
}
if (!Math::isFiniteNumber(result[shell]))
{
+ std::cout << "Element " << this->name << std::endl;
std::cout << "energy " << energy << std::endl;
+ std::cout << "shell " << shell << std::endl;
std::cout << "i1 " << i1 << " i2 " << i2 << std::endl;
std::cout << "A " << A << " B " << B << std::endl;
std::cout << "x0 " << x0 << " x1 " << x1 << std::endl;
diff --git a/src/fisx_version.h b/src/fisx_version.h
index 5f3bde0..f979a50 100644
--- a/src/fisx_version.h
+++ b/src/fisx_version.h
@@ -29,7 +29,7 @@
#define FISX_VERSION_H
#include <string>
-#define FISX_VERSION_STR "1.1.1"
+#define FISX_VERSION_STR "1.1.2"
namespace fisx
{
--
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