Changeset 3859

Timestamp:

Mar 22, 2019 5:54:18 PM (4 years ago)

Author:

toby

Message:

Use Dij values for SeqRef? table even if not varied

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -7091 +7091 @@
                 A = RecpCellTerms[pId][:] # make copy of starting A values
                 # update with refined values
-                for i in range(6):
+                for i,j in enumerate(('D11','D22','D33','D12','D13','D23')):
                     var = str(pId)+'::A'+str(i)
+                    Dvar = str(pId)+':'+str(hId)+':'+j
+                    # apply Dij value if non-zero
+                    if Dvar in data[name]['parmDict']:
+                        parmDict = data[name]['parmDict']
+                        if parmDict[Dvar] != 0.0:
+                            A[i] += parmDict[Dvar]
+                    # override with fit result if is Dij varied
                     if var in cellAlist:
                         try:
@@ -7282 +7289 @@
     name = histNames[0]
 
-    #******************************************************************************
-    # create a set of values for example evaluation of pseudovars and 
-    # this does not work for refinements that have differing numbers of variables.
+    # remove selected items from table
     saveColLabels = colLabels[:]
     if G2frame.SeqTblHideList is None:      #set default hides
@@ -7290 +7295 @@
         G2frame.SeqTblHideList += [item for item in saveColLabels if 'dA' in item]
         G2frame.SeqTblHideList += [item for item in saveColLabels if ':*:D' in item]
+    #******************************************************************************
+    # create a set of values for example evaluation of pseudovars and 
+    # this does not work for refinements that have differing numbers of variables.
     VarDict = {}
     for i,var in enumerate(colLabels):

trunk/GSASIIstrMath.py

@@ -2321 +2321 @@
     
 def GetNewCellParms(parmDict,varyList):
-    'Needs a doc string'
+    '''Compute unit cell tensor terms from varied Aij and Dij values.
+    Terms are included in the dict only if Aij or Dij is varied.
+    '''
     newCellDict = {}
     Anames = ['A'+str(i) for i in range(6)]