Changeset 3400

Timestamp:

May 24, 2018 10:16:05 AM (5 years ago)

Author:

vondreele

Message:

fix space group operator interpreter for magnetic mcif files (only place used!)

File:

• trunk/GSASIIspc.py (modified) (4 diffs)

trunk/GSASIIspc.py

@@ -1039 +1039 @@
         if '/' in op:
             if CIF:
+                nP = op.count('+')
                 opMT = op.split('+')
-                T.append(eval(opMT[1]))
+                T.append(eval(opMT[nP]))
+                if nP == 2:
+                    opMT[0] = '+'.join(opMT[0:2])
             else:
                 ip = op.index('/')
@@ -1819 +1822 @@
     X = np.array(XYZ)
     mj = 0
+    cell0 = np.zeros(3,dtype=np.int32)
     if Move:
-        X = MoveToUnitCell(X)[0]
+        X,cell0 = MoveToUnitCell(X)
     for ic,cen in enumerate(icen):
         C = np.array(cen)
@@ -1834 +1838 @@
                     XT = -XT
                 XT += C
-                cell = np.zeros(3,dtype=np.int32)
+                cell = np.zeros(3,dtype=np.int32)+cell0
                 cellj = np.zeros(3,dtype=np.int32)
                 if Move:
@@ -2151 +2155 @@
 def GetOprPtrName(key):
     'Needs a doc string'
-    oprName = OprName[key][0]
+    try:
+        oprName = OprName[key][0]
+    except KeyError:
+        return key
     return oprName.replace('(','').replace(')','')
 
 def GetOprPtrNumber(key):
     'Needs a doc string'
-    return OprName[key][1]
+    try:
+        return OprName[key][1]
+    except KeyError:
+        return key
 
 def GetOprName(key):