Changeset 1956 for trunk/GSASIIspc.py

Timestamp:

Aug 12, 2015 1:30:41 PM (8 years ago)

Author:

vondreele

Message:

fix (again) fill unit cell, dynamic SS drawing & GenAtom? issues - now all OK
fixes to get SS structure factors to compute & twins in SS data issues

File:

• trunk/GSASIIspc.py (modified) (3 diffs)

trunk/GSASIIspc.py

@@ -1110 +1110 @@
     Cell = []
     X = np.array(XYZ)
+    if Move:
+        X = MoveToUnitCell(X)[0]
     for ic,cen in enumerate(SGData['SGCen']):
         C = np.array(cen)
@@ -1123 +1125 @@
                     XT = -XT
                 XT += C
-                cell = np.zeros(3)
-                cellj = np.zeros(3)
+                cell = np.zeros(3,dtype=np.int32)
+                cellj = np.zeros(3,dtype=np.int32)
                 if Move:
                     newX,cellj = MoveToUnitCell(XT)
@@ -1779 +1781 @@
             Sdtau.append(np.sum(mst*(XYZ-SGOps[iop][1])-epsinv*SSGOps[iop][1][3]))
     SdIndx = np.argsort(np.array(Sdtau))     # just to do in sensible order
-    OpText =  [MT2text(s).replace(' ','') for s in Sop]         #debug?
-    SSOpText = [SSMT2text(ss).replace(' ','') for ss in SSop]   #debug?
-    if debug: print 'special pos super operators: ',SSOpText
+    if debug: print 'special pos super operators: ',[SSMT2text(ss).replace(' ','') for ss in SSop]
     #setup displacement arrays
     tau = np.linspace(-1,1,49,True)