Changeset 3859


Ignore:
Timestamp:
Mar 22, 2019 5:54:18 PM (3 years ago)
Author:
toby
Message:

Use Dij values for SeqRef? table even if not varied

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIdataGUI.py

    r3855 r3859  
    70917091                A = RecpCellTerms[pId][:] # make copy of starting A values
    70927092                # update with refined values
    7093                 for i in range(6):
     7093                for i,j in enumerate(('D11','D22','D33','D12','D13','D23')):
    70947094                    var = str(pId)+'::A'+str(i)
     7095                    Dvar = str(pId)+':'+str(hId)+':'+j
     7096                    # apply Dij value if non-zero
     7097                    if Dvar in data[name]['parmDict']:
     7098                        parmDict = data[name]['parmDict']
     7099                        if parmDict[Dvar] != 0.0:
     7100                            A[i] += parmDict[Dvar]
     7101                    # override with fit result if is Dij varied
    70957102                    if var in cellAlist:
    70967103                        try:
     
    72827289    name = histNames[0]
    72837290
    7284     #******************************************************************************
    7285     # create a set of values for example evaluation of pseudovars and
    7286     # this does not work for refinements that have differing numbers of variables.
     7291    # remove selected items from table
    72877292    saveColLabels = colLabels[:]
    72887293    if G2frame.SeqTblHideList is None:      #set default hides
     
    72907295        G2frame.SeqTblHideList += [item for item in saveColLabels if 'dA' in item]
    72917296        G2frame.SeqTblHideList += [item for item in saveColLabels if ':*:D' in item]
     7297    #******************************************************************************
     7298    # create a set of values for example evaluation of pseudovars and
     7299    # this does not work for refinements that have differing numbers of variables.
    72927300    VarDict = {}
    72937301    for i,var in enumerate(colLabels):
  • trunk/GSASIIstrMath.py

    r3853 r3859  
    23212321   
    23222322def GetNewCellParms(parmDict,varyList):
    2323     'Needs a doc string'
     2323    '''Compute unit cell tensor terms from varied Aij and Dij values.
     2324    Terms are included in the dict only if Aij or Dij is varied.
     2325    '''
    23242326    newCellDict = {}
    23252327    Anames = ['A'+str(i) for i in range(6)]
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