Changeset 1594 for trunk/GSASIIstrIO.py

Timestamp:

Dec 3, 2014 4:33:28 PM (11 years ago)

Author:

vondreele

Message:

begin Pawley refinement stuff for incommensurate structures
Pawley SS reflections done
start on Refine for SS
only allow (3+1) supersymmetry - remove all (3+2) & (3+3) stuff
fix more bugs...

File:

• trunk/GSASIIstrIO.py (modified) (2 diffs)

trunk/GSASIIstrIO.py ¶

@@ -628 +628 @@
     elif SGData['SGLaue'] in ['m3m','m3']:
         return [pfx+'A0',]
+        
+def modVary(pfx,SSGData):
+    vary = []
+    for i,item in SSGData['modSymb']:
+        if item in ['a','b','g']:
+            vary.append(pfx+'mV%d'%(i))
+    return vary
         
 ################################################################################
@@ -966 +973 @@
         if cell[0]:
             phaseVary += cellVary(pfx,SGData)
+        if General['Type'] in ['modulated','magnetic']:
+            Vec,vRef,maxH = General['SuperVec']
+            phaseDict.update({pfx+'mV0':Vec[0],pfx+'mV1':Vec[1],pfx+'mV2':Vec[2]})
+            SSGData = General['SSGData']
+            SSGtext,SSGtable = G2spc.SSGPrint(SGData,SSGData)
+            if vRef:
+                phaseVary += modVary(pfx,SSGData)        
         resRBData = PhaseData[name]['RBModels'].get('Residue',[])
         if resRBData: