Changeset 4434


Ignore:
Timestamp:
May 25, 2020 8:56:02 PM (16 months 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:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIlattice.py

    r4421 r4434  
    505505        if atom[cia] == 'A':
    506506            Uij = atom[cia+2:cia+8]
    507             result = G2spc.GenAtom(xyz,SGData,False,Uij,False)
     507            result = G2spc.GenAtom(xyz,SGData,False,Uij,True)
    508508            for item in result:
    509509#                if item[0][2] >= .95: item[0][2] -= 1.
  • trunk/GSASIIphsGUI.py

    r4433 r4434  
    49584958                BVSpairs = []
    49594959                if lenA > 1:
    4960                     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:
     4960                    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]]:
    49614961                        BVSpairs += pair
    49624962                BVS = {pairs:[0.0,0.0,0.0,0.0] for pairs in BVSpairs}
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