Changeset 4434 for trunk

Timestamp:

May 25, 2020 8:56:02 PM (4 years ago)

Author:

vondreele

Message:

Change Force=True for anisotropic atms in call to GenAtom? in FillUnitCell? - otherwise breaks RMCProfile data prep
fix a 'Va' atom check in RMCProfile setup

Location:

trunk

Files:

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

trunk/GSASIIlattice.py

@@ -505 +505 @@
         if atom[cia] == 'A':
             Uij = atom[cia+2:cia+8]
-            result = G2spc.GenAtom(xyz,SGData,False,Uij,False)
+            result = G2spc.GenAtom(xyz,SGData,False,Uij,True)
             for item in result:
 #                if item[0][2] >= .95: item[0][2] -= 1.

trunk/GSASIIphsGUI.py

@@ -4958 +4958 @@
                 BVSpairs = []
                 if lenA > 1:
-                    for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i+1,lenA)] for i in range(lenA)] and 'Va' not in pair:
+                    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]]:
                         BVSpairs += pair
                 BVS = {pairs:[0.0,0.0,0.0,0.0] for pairs in BVSpairs}