Changeset 3295 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Feb 22, 2018 11:01:07 AM (4 years ago)
Author:
vondreele
Message:

remove superfluous calls to SpcGroup? after SGData has been defined
add 3rd row magnetic form factors
add contour plots for projections of mustrain, size, % 3D pole distribution
improve quality of these surfaces

File:
1 edited

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  • trunk/GSASIIspc.py

    r3293 r3295  
    178178                moregen.append(1)
    179179    SGData['SGGen'] += moregen
    180 #    GSASIIpath.IPyBreak()
    181180    if SGData['SGLaue'] in '-1':
    182181        SGData['SGSys'] = SysSym[0]
     
    542541    LaueSym = ('-1','2/m','mmm','4/m','4/mmm','3R','3mR','3','3m1','31m','6/m','6/mmm','m3','m3m')
    543542    LattSym = ('P','A','B','C','I','F','R')
    544     UniqSym = ('','','a','b','c','',)
    545543   
    546544    '''
     
    17201718    Idup = []
    17211719    Cell = []
     1720    inv = int(SGData['SGInv']+1)
     1721    icen = SGData['SGCen']
     1722    if SGData['SGFixed']:
     1723        inv = 1
    17221724    X = np.array(XYZ)
    17231725    if Move:
    17241726        X = MoveToUnitCell(X)[0]
    1725     for ic,cen in enumerate(SGData['SGCen']):
     1727    for ic,cen in enumerate(icen):
    17261728        C = np.array(cen)
    1727         for invers in range(int(SGData['SGInv']+1)):
     1729        for invers in range(inv):
    17281730            for io,[M,T] in enumerate(SGData['SGOps']):
    17291731                idup = ((io+1)+100*ic)*(1-2*invers)
     
    20922094    "returns Mxyz terms, multipliers, GUI flags"
    20932095    CSI = [[1,2,3],[1.0,1.0,1.0]]
     2096    if '-1' in siteSym and SpnFlp[len(SpnFlp)//2] < 0:
     2097        return [[0,0,0],[0.,0.,0.]]
    20942098    for opr in dupDir:
    2095         if '-1' in siteSym and SpnFlp[len(SpnFlp)//2] < 0:
    2096             return [[0,0,0],[0.,0.,0.]]
    20972099        indx = GetNXUPQsym(opr)
    20982100        if SpnFlp[dupDir[opr]] > 0.:
     
    21002102        else:
    21012103            csi = CSxinel[indx[3]]  #Q
     2104        print(opr,SpnFlp[dupDir[opr]],indx,csi,CSI)
    21022105        if not len(csi):
    21032106            return [[0,0,0],[0.,0.,0.]]
     
    28472850    Ndup = 0
    28482851    dupDir = {}
     2852    inv = SGData['SGInv']+1
     2853    icen = SGData['SGCen']
     2854    if SGData['SGFixed']:       #already in list of operators
     2855        inv = 1
    28492856    Xeqv = GenAtom(XYZ,SGData,True)
    28502857    IRT = PackRot(SGData['SGOps'])
    28512858    L = -1
    2852     for ic,cen in enumerate(SGData['SGCen']):
    2853         for invers in range(int(SGData['SGInv']+1)):
     2859    for ic,cen in enumerate(icen):
     2860        for invers in range(int(inv)):
    28542861            for io,ops in enumerate(SGData['SGOps']):
    28552862                irtx = (1-2*invers)*IRT[io]
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