Changeset 4558

Timestamp:

Sep 2, 2020 11:17:08 AM (3 years ago)

Author:

vondreele

Message:

include vacancies in atom-atom table of bond limits - needed by RMCProfile

File:

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

trunk/GSASIIphsGUI.py

@@ -4661 +4661 @@
                 atSeq = RMCPdict['atSeq']
                 lenA = len(atSeq)
-                for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]] for i in range(lenA) if 'Va' not in atSeq[i]]:
+                for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA)] for i in range(lenA)]:
+#                for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]] for i in range(lenA) if 'Va' not in atSeq[i]]:
                     Pairs += pair
                 RMCPdict['Pairs'] = {pairs:[0.0,0.0,0.0] for pairs in Pairs}