Changeset 4455 for trunk/GSASIIspc.py

Timestamp:

Jun 1, 2020 7:16:10 PM (3 years ago)

Author:

toby

Message:

fix and speed up the "Complete Molecule" command; w/o for mult calc bug

File:

• trunk/GSASIIspc.py (modified) (1 diff)

trunk/GSASIIspc.py

@@ -3324 +3324 @@
                         Isym += 2**(jx-1)
     if Isym == 1073741824: Isym = 0
-    Mult = len(SGData['SGOps'])*Ncen*inv//Jdup
-          
+    try:
+        Mult = len(SGData['SGOps'])*Ncen*inv//Jdup
+    except: # patch because Jdup is not getting incremented for most atoms!
+        Mult = 0
+        
     return GetKNsym(str(Isym)),Mult,Ndup,dupDir