Changes between Version 8 and Version 9 of SpaceGroupInterpreter


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Timestamp:
Apr 30, 2010 4:47:05 PM (12 years ago)
Author:
toby
Comment:

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  • SpaceGroupInterpreter

    v8 v9  
    11= Space Group Interpreter =
    22
    3 GSAS-II incorporates the unique space group interpretation code developed for GSAS by Alan Larson and maintained by Robert Von Dreele as a Python module that wraps the GSAS Fortran code and provides several Python functions. These codes work by interpreting the space group name, rather than looking it up from tables, so it is capable of generation of operators for a very large number of non-standard space group settings. The f2py tool supplied in !SciPy integrates the Fortran code into Python quite nicely. The [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIspc.py GSASIIspc.py] is intended to be used as an independent module for programs needing space group interpretation capabilities.
     3GSAS-II incorporates the unique space group interpretation code developed for GSAS by Alan Larson and maintained by Robert Von Dreele as a Python module that wraps the GSAS Fortran code and provides several Python functions. These codes work by performing group theory analysis on the supplied space group name, rather than looking it up from tables, so it is capable of generation of operators for all standard settings of space groups (in Origin 2 only, where a choice exists) plus a very large number of non-standard space group settings. The f2py tool supplied in !SciPy integrates the Fortran code into Python quite nicely. The [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIspc.py GSASIIspc.py] is intended to be used as an independent module for programs needing space group interpretation capabilities.
    44
    55The symmetry code includes routines: