[Blends-commit] r3536 - /projects/pan/trunk/debian-pan/tasks/mx

Sat Jul 21 08:51:28 UTC 2012

Author: picca
Date: Sat Jul 21 08:51:27 2012
New Revision: 3536

URL: http://svn.debian.org/wsvn/blends/?sc=1&rev=3536
Log:
add shelx informationand ask ESRF a few precisions

Modified:
    projects/pan/trunk/debian-pan/tasks/mx

Modified: projects/pan/trunk/debian-pan/tasks/mx
URL: http://svn.debian.org/wsvn/blends/projects/pan/trunk/debian-pan/tasks/mx?rev=3536&op=diff
==============================================================================

--- projects/pan/trunk/debian-pan/tasks/mx (original)
+++ projects/pan/trunk/debian-pan/tasks/mx Sat Jul 21 08:51:27 2012
@@ -166,28 +166,32 @@
 Homepage: http://www.bioxhit.org
 License: ?
 Pkg-Description: ?
-Remark: Software ?
+Remark: ESRF can you gives more information about this software
 
 Suggests: biox-xds
 Homepage: ?
 License: ?
 Pkg-Description: ?
+Remark: ESRF can you gives more information about this software
 
 Suggests: bobscript
 Homepage: ?
 License: ?
 Pkg-Description: ?
+Remark: ESRF can you gives more information about this software
 
 Suggests: bp3_old
 Homepage: ?
 Remark: old means useless ?
 Pkg-Description: ?
+Remark: ESRF can you gives more information about this software
 
 Suggests: c3d
 Homepage: ?
 License: ?
 Remark: file format ?
 Pkg-Description: ?
+Remark: ESRF can you gives more information about this software
 
 Suggests: cath
 Homepage: http://www.cathdb.info
@@ -234,16 +238,34 @@
 Homepage: ?
 License: ?
 Pkg-Description: ?
+Remark: ESRF can you gives more information about this software
 
 Suggests: chimera
-Homepage: ?
-License: ?
-Pkg-Description: ?
+Homepage: http://www.cgl.ucsf.edu/chimera/
+License: ?
+Pkg-Description: UCSF Chimera is a highly extensible program for
+ interactive visualization and analysis of molecular structures and
+ related data, including density maps, supramolecular assemblies,
+ sequence alignments, docking results, trajectories, and
+ conformational ensembles. High-quality images and animations can be
+ generated. Chimera includes complete documentation and several
+ tutorials, and can be downloaded free of charge for academic,
+ government, non-profit, and personal use. Chimera is developed by the
+ Resource for Biocomputing, Visualization, and Informatics, funded by
+ the National Institutes of Health National Center for Research
+ Resources (grant 2P41RR001081) and National Institute of General
+ Medical Sciences (grant 9P41GM103311).
+Remark: binary only ?
 
 Suggests: chooch
-Homepage: ?
-License: ?
-Pkg-Description: ?
+Homepage: http://www.gwyndafevans.co.uk/chooch.html
+License: ?
+Pkg-Description: CHOOCH is a program that will automatically determine
+ values of the anomalous scattering factors, f' and f'', directly from
+ experimentally measured X-ray fluorescence data. It outputs the f'
+ and f'' spectrum and the appropriate X-ray wavelengths to be used for
+ MAD or SAD experiments.
+Remark: part of ccp4
 
 Depends: clustalw
 
@@ -725,10 +747,52 @@
 Comment: ?
 
 Suggests: shelx
-Homepage: ?
-License: ?
-Pkg-Description: ?
-Comment: ?
+Homepage: http://shelx.uni-ac.gwdg.de/SHELX/
+License: free for academic
+Pkg-Description: ?SHELX is a set of programs for crystal structure
+ determination from single-crystal diffraction data. The first version
+ of SHELX was written at the end of the 1960's. The gradual emergence
+ of a relatively portable FORTRAN subset enabled it to be distributed
+ (in compressed form including test data as one box of punched cards)
+ in 1976. SHELX-76 survived unchanged - the extremely compact globally
+ optimized code proved resistant to mutations - until major advances
+ in direct methods theory made an update of the structure solution
+ part necessary (SHELXS-86). Rewriting and validating the
+ least-squares refinement part proved more difficult, but was finally
+ achieved with the release of SHELXL-93. During this time operating
+ systems such as RDOS, VMS and MSDOS, under which FORTRAN and SHELX
+ flourished, rose and fell. Even punched cards became obsolete (except
+ in Florida). The current version SHELX-97 is essentially upwards
+ compatible with SHELX-76, for example the format of the reflection
+ file remained unchanged (Microsoft please note). These programs are
+ used in well over 50% of small-molecule structure
+ determinations. Although SHELX was originally intended only for small
+ molecules, improvements in computing performance and data collection
+ methods have led to increased use of SHELX for macromolecules,
+ especially the location of heavy atoms from MAD, SIR and SAD data
+ using SHELXS (and recently SHELXD and SHELXE), and the refinement of
+ proteins against high-resolution data (2.5A or better) using SHELXL.
+ .
+ SHELX-97 consists of the following programs: 
+ .
+  * SHELXS - Structure solution by Patterson and direct methods
+  * SHELXC - Preparations of files for macromolecular phasing with SHELXD and SHELXE
+  * SHELXD - Structure solution for difficult problems (and location of heavy atom sites)
+  * SHELXE - Phases from SHELXD heavy atom sites (and density modification)
+  * SHELXL - Structure refinement (the version SHELXH is for large structures)
+  * CIFTAB - Tables for publication via (small molecule) CIF format
+  * SHELXA - Post-absorption corrections (for emergency use only)
+  * SHELXPRO - Protein interface to SHELX
+  * SHELXWAT - Automatic water divining for macromolecules 
+ .
+ The program SHELXA was kindly donated by an anonymous user. It
+ applies "absorption corrections" by fitting the observed to the
+ calculated intensities as in the program DIFABS. SHELXA is intended
+ for EMERGENCY USE ONLY, eg. when the world's only crystal falls off
+ before there is time to make proper absorption corrections. Under no
+ circumstances should the results be published; the anonymous author
+ does not wish to be cited in this non-existent publication because it
+ might ruin his reputation!
 
 Suggests: sir
 Homepage: ?


