Changeset 3387


Ignore:
Timestamp:
May 15, 2018 8:33:56 AM (3 years ago)
Author:
vondreele
Message:

fix to GetLittleGrpOps?

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIspc.py

    r3380 r3387  
    17321732    :param SGData: space group data structure as defined in SpcGroup above.
    17331733    :param vec: a numpy array of fractional vector coordinates
     1734    :returns: Little - list of operators [M,T] that form the little gropu
    17341735    '''
    17351736    Little = []
    1736     for [M,T] in SGData['SGOps']:
    1737         if np.allclose(np.inner(M,vec),vec):
     1737    Ops = SGData['SGOps'][:]
     1738    if SGData['SGInv']:
     1739        Ops += [[-M,-T] for [M,T] in Ops]
     1740    for [M,T] in Ops:
     1741        tvec = np.inner(M,vec)%1.
     1742        if np.allclose(tvec,vec%1.):
    17381743            Little.append([M,T])
    17391744    return Little
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