Changes between Version 9 and Version 10 of LatticeComputations


Ignore:
Timestamp:
Sep 6, 2012 4:00:11 PM (10 years ago)
Author:
toby
Comment:

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  • LatticeComputations

    v9 v10  
    33GSAS-II provides a number of routines for computation of tensors related to the direct and reciprocal unit cell. Also included are two reflection generation routines.
    44These routines require the !NumPy package, but are otherwise pure python code.
    5 This code is contained in file [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py], which can be used as an independent module, or can also be used with
    6 the [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIspc.py GSASIIspc.py] space group module.
     5This code is contained in file [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py], which can be used as an independent module, or can also be used with
     6the [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIspc.py GSASIIspc.py] space group module.
    77
    88For these routines, a variety of transformation routines are provided to convert between the unit cell constants and many other commonly used values.
     
    6767The files used in this module are:
    6868
    69  * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py]: The lattice routines
    70  * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/]: contains a file used for running some of the [#unittests unit tests] on GSASIIlattice.py ([https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py]). The contents of this file is created using [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/genhkltest.py genhkltest.py].
     69 * [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py]: The lattice routines
     70 * [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/]: contains a file used for running some of the [#unittests unit tests] on GSASIIlattice.py ([https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py]). The contents of this file is created using [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/genhkltest.py genhkltest.py].
    7171
    7272=== Unit Tests === #unittests
     
    7474Unit tests are provided that check that the results from all major routines are identical across platforms and match those computed independently (using cctbx).
    7575
    76 The unit tests can be run by simply invoking the [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py] file directly ({{{python GSASIIlattice.py}}}). Alternately the
    77 python package {{{nosetests}}} which will run file [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/unit_tests.py unit_tests.py] will test all defined unit tests in GSAS-II. Note that unit tests require as input files
    78 [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py] in directory
    79 [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/].
     76The unit tests can be run by simply invoking the [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py] file directly ({{{python GSASIIlattice.py}}}). Alternately the
     77python package {{{nosetests}}} which will run file [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/unit_tests.py unit_tests.py] will test all defined unit tests in GSAS-II. Note that unit tests require as input files
     78[https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py] in directory
     79[https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/].