Changeset 2711


Ignore:
Timestamp:
Feb 17, 2017 9:49:22 AM (5 years ago)
Author:
vondreele
Message:

fix sequential problem with unrefined parms in a block of histograms

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIgrid.py

    r2707 r2711  
    39723972                    var = str(pId)+'::A'+str(i)
    39733973                    if var in ESDlookup:
    3974                         val = data[name]['newCellDict'][ESDlookup[var]][1] # get refined value
    3975                         A[i] = val # override with updated value
     3974                        try:
     3975                            val = data[name]['newCellDict'][ESDlookup[var]][1] # get refined value
     3976                            A[i] = val # override with updated value
     3977                        except KeyError:
     3978                            A[i] = None
    39763979                # apply symmetry
    39773980                Albls = [pfx+'A'+str(i) for i in range(6)]
    39783981                cellDict = dict(zip(Albls,A))
    3979                 A,zeros = G2stIO.cellFill(pfx,SGdata[pId],cellDict,zeroDict[pId])
    3980                 # convert to direct cell & add only unique values to table
    3981                 c = G2lat.A2cell(A)
    3982                 vol = G2lat.calc_V(A)
    3983                 cE = G2stIO.getCellEsd(pfx,SGdata[pId],A,covData)
     3982                if None in A:
     3983                    c = 6*[None]
     3984                    cE = 6*[None]
     3985                    vol = None
     3986                else:
     3987                    A,zeros = G2stIO.cellFill(pfx,SGdata[pId],cellDict,zeroDict[pId])
     3988                    # convert to direct cell & add only unique values to table
     3989                    c = G2lat.A2cell(A)
     3990                    vol = G2lat.calc_V(A)
     3991                    cE = G2stIO.getCellEsd(pfx,SGdata[pId],A,covData)
    39843992                cells += [[c[i] for i in uniqCellIndx[pId]]+[vol]]
    39853993                cellESDs += [[cE[i] for i in uniqCellIndx[pId]]+[cE[-1]]]
     
    40714079            G2frame.colSigs += [[data[name]['sig'][col] for name in histNames]]
    40724080        else:
    4073             G2frame.colSigs += [None] # should not happen
     4081            G2frame.colSigs += [None]
    40744082    # evaluate Pseudovars, their ESDs and add them to grid
    40754083    for expr in data['SeqPseudoVars']:
Note: See TracChangeset for help on using the changeset viewer.