Changeset 3293

Timestamp:

Feb 20, 2018 9:22:51 AM (5 years ago)

Author:

vondreele

Message:

Fix problems with GenAtom?

File:

• trunk/GSASIIspc.py (modified) (5 diffs)

trunk/GSASIIspc.py

@@ -1721 +1721 @@
     Cell = []
     X = np.array(XYZ)
+    if Move:
+        X = MoveToUnitCell(X)[0]
     for ic,cen in enumerate(SGData['SGCen']):
         C = np.array(cen)
@@ -1731 +1733 @@
                     U = np.inner(M,np.inner(U,M).T)
                     newUij = U2Uij(U)
-                if invers and not SGData['SGFixed']:
+                if invers:
                     XT = -XT
                 XT += C
@@ -1754 +1756 @@
                         UijEquiv.append(newUij)                    
     if len(Uij):
-        return list(zip(XYZEquiv,UijEquiv,Idup,Cell))
+        return zip(XYZEquiv,UijEquiv,Idup,Cell)
     else:
-        return list(zip(XYZEquiv,Idup,Cell))
+        return zip(XYZEquiv,Idup,Cell)
         
 def GenHKL(HKL,SGData):
@@ -2845 +2847 @@
     Ndup = 0
     dupDir = {}
-    Xeqv = list(GenAtom(XYZ,SGData,True))
+    Xeqv = GenAtom(XYZ,SGData,True)
     IRT = PackRot(SGData['SGOps'])
     L = -1
@@ -2866 +2868 @@
           
     return GetKNsym(str(Isym)),Mult,Ndup,dupDir
-    
+   
 def ElemPosition(SGData):
     ''' Under development.