Changeset 3691


Ignore:
Timestamp:
Oct 22, 2018 12:32:16 PM (3 years ago)
Author:
vondreele
Message:

fix constraints on transformed lattice parameters to preserve higher symmetry in lower symm subgroups

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIconstrGUI.py

    r3649 r3691  
    12941294    cx,ct,cs,cia = newPhase['General']['AtomPtrs']
    12951295    nAtoms = newPhase['Atoms']
     1296    oSGData = oldPhase['General']['SGData']
    12961297    nSGData = newPhase['General']['SGData']
    12971298    oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
     
    13981399    for iA,Aid in enumerate(Aids):
    13991400        GT = np.zeros((3,3))
    1400         if abs(oAcof[iA]) > 1.e-8:
     1401        if abs(nAcof[iA]) > 1.e-8:
    14011402            GT[Aid[0],Aid[1]] = 1
    1402             nGT = G2lat.prodMGMT(GT,invTrans)
     1403            nGT = G2lat.prodMGMT(GT,Trans)
    14031404            nAT = G2lat.Gmat2A(nGT)
    14041405            for ia,nA in enumerate(nAT):
    1405                 if abs(nA) > 1.e-8 and abs(oAcof[ia]) > 1.e-8:
    1406                     parm = SetUniqAj(opId,As[ia],nSGData['SGLaue'])
     1406                if abs(nA) > 1.e-8 and abs(nAcof[ia]) > 1.e-8:
     1407                    parm = SetUniqAj(npId,As[ia],nSGData['SGLaue'])
    14071408                    DepConsDict[Aid[2]].append([nA,G2obj.G2VarObj(parm)])
    14081409    for iA,Asi in enumerate(As):
    1409         parm = SetUniqAj(npId,Asi,nSGData['SGLaue'])
    1410         parmDict[parm] = nAcof[iA]
     1410        parm = SetUniqAj(opId,Asi,oSGData['SGLaue'])
     1411        parmDict[parm] = oAcof[iA]
    14111412        varyList.append(parm)
    14121413        IndpCon = [1.0,G2obj.G2VarObj(parm)]
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