Changeset 4020


Ignore:
Timestamp:
Jun 8, 2019 5:19:32 AM (2 years ago)
Author:
vondreele
Message:

comment out sell constraint build for transform & mag structures - fails for --> monoclinic

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIconstrGUI.py

    r3948 r4020  
    14521452    #print('old A',G2lat.cell2A(oldPhase['General']['Cell'][1:7]))
    14531453    #print('new A',G2lat.cell2A(newPhase['General']['Cell'][1:7]))
    1454     for iAnew,Asi in enumerate(['A0','A1','A2','A3','A4','A5']): # loop through A[i] for new cell
    1455         Nparm = str(npId) + '::' + Asi
    1456         if Nparm != SetUniqAj(npId,iAnew,nSGData):
    1457             continue # skip: Ai constrained from Aj or must be zero
    1458         multDict = {}
    1459         for iAorg in range(6):
    1460             cA = conMat[iAnew][iAorg] # coeff for A[i] in constraint matrix
    1461             if abs(cA) < 1.e-8: continue
    1462             parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell
    1463             if not parm: continue # must be zero
    1464             # sum coeff
    1465             if parm in multDict:
    1466                 multDict[parm] += cA
    1467             else:
    1468                 multDict[parm] = cA
    1469         # any non-zero multipliers?
    1470         maxMult = 0
    1471         for i in multDict:
    1472             maxMult = max(maxMult,abs(multDict[i]))
    1473         if maxMult <= 0:  # Nparm computes as zero; Fix this parameter
    1474             constraints['Phase'] += [[
    1475                 [0.0,G2obj.G2VarObj(Nparm)],
    1476                 None,None,'h']]
    1477         elif len(multDict) == 1:        # create equivalence
    1478             key = list(multDict.keys())[0]
    1479             constraints['Phase'] += [[
    1480                 [1.0,G2obj.G2VarObj(key)],
    1481                 [multDict[key],G2obj.G2VarObj(Nparm)],
    1482                 None,None,'e']]
    1483         else:                           # create constraint
    1484             constr = [[-1.0,G2obj.G2VarObj(Nparm)]]
    1485             for key in multDict:
    1486                 constr += [[multDict[key],G2obj.G2VarObj(key)]]
    1487             constr += [0.0,None,'c']
    1488             constraints['Phase'] += [constr]
     1454   
     1455#this is still incorrect for hex/trig/ortho/tetragonal --> monoclinic
     1456   
     1457#    for iAnew,Asi in enumerate(['A0','A1','A2','A3','A4','A5']): # loop through A[i] for new cell
     1458#        Nparm = str(npId) + '::' + Asi
     1459#        if Nparm != SetUniqAj(npId,iAnew,nSGData):
     1460#            continue # skip: Ai constrained from Aj or must be zero
     1461#        multDict = {}
     1462#        for iAorg in range(6):
     1463#            cA = conMat[iAnew][iAorg] # coeff for A[i] in constraint matrix
     1464#            if abs(cA) < 1.e-8: continue
     1465#            parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell
     1466#            if not parm: continue # must be zero
     1467#            # sum coeff
     1468#            if parm in multDict:
     1469#                multDict[parm] += cA
     1470#            else:
     1471#                multDict[parm] = cA
     1472#        # any non-zero multipliers?
     1473#        maxMult = 0
     1474#        for i in multDict:
     1475#            maxMult = max(maxMult,abs(multDict[i]))
     1476#        if maxMult <= 0:  # Nparm computes as zero; Fix this parameter
     1477#            constraints['Phase'] += [[
     1478#                [0.0,G2obj.G2VarObj(Nparm)],
     1479#                None,None,'h']]
     1480#        elif len(multDict) == 1:        # create equivalence
     1481#            key = list(multDict.keys())[0]
     1482#            constraints['Phase'] += [[
     1483#                [1.0,G2obj.G2VarObj(key)],
     1484#                [multDict[key],G2obj.G2VarObj(Nparm)],
     1485#                None,None,'e']]
     1486#        else:                           # create constraint
     1487#            constr = [[-1.0,G2obj.G2VarObj(Nparm)]]
     1488#            for key in multDict:
     1489#                constr += [[multDict[key],G2obj.G2VarObj(key)]]
     1490#            constr += [0.0,None,'c']
     1491#            constraints['Phase'] += [constr]
    14891492   
    14901493    # constraints on HAP Scale, etc.
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