Changeset 3397 for trunk/GSASIIspc.py


Ignore:
Timestamp:
May 23, 2018 10:28:09 AM (4 years ago)
Author:
vondreele
Message:

fix Constraints problem when no histograms (or phases)
display new BNS lattice after change in TransformDialog?
Make magnetic now a Button
fix SyteSym? & mult after space group/BNS change - new UpdateSytSym? routine in G2spc

File:
1 edited

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  • trunk/GSASIIspc.py

    r3396 r3397  
    31163116#           
    31173117    return SytSym
     3118
     3119def UpdateSytSym(Phase):
     3120    ''' Update site symmetry/site multiplicity after space group/VNS lattice change
     3121    '''
     3122    generalData = Phase['General']
     3123    SGData = generalData['SGData']
     3124    Atoms = Phase['Atoms']
     3125    cx,ct,cs,cia = generalData['AtomPtrs']
     3126    for atom in Atoms:
     3127        XYZ = atom[cx:cx+3]
     3128        sytsym,Mult = SytSym(XYZ,SGData)[:2]
     3129        sytSym,Mul,Nop,dupDir = SytSym(XYZ,SGData)
     3130        atom[cs] = sytsym
     3131        if generalData['Type'] == 'magnetic':
     3132            magSytSym = MagSytSym(sytSym,dupDir,SGData)
     3133            atom[cs] = magSytSym
     3134        atom[cs+1] = Mult
     3135    return
    31183136   
    31193137def ElemPosition(SGData):
     
    31993217    Ax = A.split('+')
    32003218    Ax[0] = int(Ax[0])
    3201     iC = 1
    3202     if Ax[0] < 0:
    3203         iC = -1
    32043219    Ax[0] = abs(Ax[0])
    32053220    nA = Ax[0]%100-1
     
    32083223        newMom = -(np.inner(Mom,M).T)*nl.det(M)
    32093224    else:
    3210         newMom = -np.inner(Mom,M).T*SGData['MagMom'][nA-1]
     3225        newMom = np.inner(Mom,M).T*nl.det(M)
    32113226    return newMom
    32123227       
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