Changeset 5165

Timestamp:

Jan 30, 2022 7:59:06 AM (7 months ago)

Author:

vondreele

Message:

fix structure plot stepping bug with & without sequential fits

Location:

trunk

Files:

• GSASIIplot.py (modified) (3 diffs)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIplot.py

@@ -9044 +9044 @@
                     SeqId = G2gd.GetGPXtreeItemId(G2frame, G2frame.root, 'Sequential PDFfit2 results')
                     PF2 = True
-                if SeqId:
+                try:    #this is pythonic cheating; only works if seq data is applicable, otherwise there's errors
                     Seqdata = G2frame.GPXtree.GetItemPyData(SeqId)
                     histNames = Seqdata['histNames']
@@ -9063 +9063 @@
                     if PF2:
                         SGData = data['RMC']['PDFfit']['SGData']
-                        cellA = G2lat.cell2A(G2pwd.GetSeqCell(SGData,parmDict))
+                        cellA = G2pwd.GetSeqCell(SGData,parmDict)
                     else:
                         phfx = '%d:%d:'%(pId,G2frame.seq)
                         cellA = G2lat.cellDijFill(pfx,phfx,SGData,parmDict)
-                        if cellA is None:   #happens if no D11 in parmDict
-                            cellA = G2lat.cell2A(data['General']['Cell'][1:7])
+                    if cellA is None:   #happens if no D11 in parmDict or no cell in PDFfit
+                        cellA = G2lat.cell2A(data['General']['Cell'][1:7])
                     cell = G2lat.A2cell(cellA)
                     Vol = G2lat.calc_V(cellA)
@@ -9079 +9079 @@
                     G2phG.FindBondsDrawCell(data,cell)           #rebuild bonds & polygons
                     Draw('key down')                    
-                else:
+                except:     #no useful sequential data; do Z-displacement instead
                     if key in ['=','-']:    #meaning '+','-'
                         if key == '=':      #'+'

trunk/GSASIIpwd.py

@@ -3299 +3299 @@
     try:
         if SGData['SGLaue'] in ['m3', 'm3m']:
-            return [parmDict['11'][0],parmDict['11'][0],parmDict['11'][0],90.,90.,90.]
+            cell = [parmDict['11'][0],parmDict['11'][0],parmDict['11'][0],90.,90.,90.]
         elif SGData['SGLaue'] in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
-            return [parmDict['11'][0],parmDict['11'][0],parmDict['12'][0],90.,90.,90.]
+            cell = [parmDict['11'][0],parmDict['11'][0],parmDict['12'][0],90.,90.,90.]
         elif SGData['SGLaue'] in ['3R','3mR']:
-            return [parmDict['11'][0],parmDict['11'][0],parmDict['11'][0],
+            cell = [parmDict['11'][0],parmDict['11'][0],parmDict['11'][0],
                 parmDict['12'][0],parmDict['12'][0],parmDict['12'][0]]
         elif SGData['SGLaue'] == 'mmm':
-            return [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],90.,90.,90.]
+            cell = [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],90.,90.,90.]
         elif SGData['SGLaue'] == '2/m':
             if SGData['SGUniq'] == 'a':
-                return [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],parmDict['14'][0],90.,90.]
+                cell = [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],parmDict['14'][0],90.,90.]
             elif SGData['SGUniq'] == 'b':
-                return [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],90.,parmDict['14'][0],90.]
+                cell = [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],90.,parmDict['14'][0],90.]
             elif SGData['SGUniq'] == 'c':
-                return [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],90.,90.,parmDict['14'][0]]
+                cell = [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],90.,90.,parmDict['14'][0]]
         else:
-            return [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],
+            cell = [parmDict['11'][0],parmDict['12'][0],parmDict['13'][0],
                 parmDict['14'][0],parmDict['15'][0],parmDict['16'][0]]
-    except IndexError:
-        return None
+        return G2lat.cell2A(cell)
+    except KeyError:
+         return None
     
 def UpdatePDFfit(Phase,RMCPdict):