Ignore:
Timestamp:
May 29, 2018 8:51:36 AM (4 years ago)
Author:
vondreele
Message:

another fix to transformation constraints to skip equivalent positions/thermal parms constrained by site symmetry

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIconstrGUI.py

    r3406 r3409  
    12551255            Opr *= -1
    12561256        XOpr = np.inner(Opr,invTrans)
    1257         for ix,name in enumerate(xnames):
     1257#        for ix,name in enumerate(xnames):
     1258        for ix in list(set(CSX[0])):
     1259            if not ix:
     1260                continue
     1261            name = xnames[ix-1]
    12581262            IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(npId,name,iat))]
    12591263            DepCons = []
    1260             for iop,opval in enumerate(XOpr[ix]):
    1261                 if opval and CSX[0][ix]:
     1264            for iop,opval in enumerate(XOpr[ix-1]):
     1265                if opval:
    12621266                    DepCons.append([opval,G2obj.G2VarObj('%d::%s:%d'%(opId,xnames[iop],ia))])
    12631267            if len(DepCons) == 1:
     
    12711275            DepCons = [1.0,G2obj.G2VarObj('%d::%s:%d'%(opId,name,ia))]
    12721276            constraints['Phase'].append([IndpCon,DepCons,None,None,'e'])
    1273         for iu,Uid in enumerate(Uids):
    1274             if not CSU[0][iu]:
     1277#        for iu,Uid in enumerate(Uids):
     1278        for iu in list(set(CSU[0])):
     1279            if not iu:
    12751280                continue
     1281            Uid = Uids[iu-1]
    12761282            IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(npId,Uid[2],ia))]
    12771283            DepCons = []
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