Changeset 1674

Timestamp:

Feb 27, 2015 11:28:13 AM (9 years ago)

Author:

vondreele

Message:

bad response for extended structures & assemble molecule - now fixed

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -289 +289 @@
         IndB = set(list(IndB)+list(getNeighbors(newAtoms[-1],radius)))
         if len(IndB) > nAtom:
-            print 'Assemble molecule cannot be used on extended structures'
-            return atomData
+            return 'Assemble molecule cannot be used on extended structures'
     for atom in atomData:
         if atom != None:

trunk/GSASIIphsGUI.py

@@ -1816 +1816 @@
             generalData['DisAglCtls'] = DisAglCtls
             atomData = copy.deepcopy(data['Atoms'])
-            data['Atoms'] = G2mth.FindMolecule(indx[0],generalData,atomData)
+            result = G2mth.FindMolecule(indx[0],generalData,atomData)
+            if 'str' in str(type(result)):
+                G2frame.ErrorDialog('Assemble molecule',result)
+            else:   
+                data['Atoms'] = result
             OnReloadDrawAtoms(event)            
             FillAtomsGrid(Atoms)