Changeset 953 for trunk/GSASIIstrMath.py


Ignore:
Timestamp:
Jun 18, 2013 1:59:47 PM (9 years ago)
Author:
vondreele
Message:

fixes to RB refinement & MC/SA

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrMath.py

    r942 r953  
    7979            for i,po in enumerate(['RBVOa:','RBVOi:','RBVOj:','RBVOk:']):
    8080                RBObj['Orient'][0][i] = parmDict[pfx+po+rbsx]
     81            RBObj['Orient'][0] = G2mth.normQ(RBObj['Orient'][0])
    8182            TLS = RBObj['ThermalMotion']
    8283            if 'T' in TLS[0]:
     
    110111            for i,po in enumerate(['RBROa:','RBROi:','RBROj:','RBROk:']):
    111112                RBObj['Orient'][0][i] = parmDict[pfx+po+rbsx]               
     113            RBObj['Orient'][0] = G2mth.normQ(RBObj['Orient'][0])
    112114            TLS = RBObj['ThermalMotion']
    113115            if 'T' in TLS[0]:
     
    180182        for ia,atId in enumerate(RBObj['Ids']):
    181183            atNum = AtLookup[atId]
    182             dx = 0.0001
     184            dx = 0.00001
    183185            for iv in range(len(VModel['VectMag'])):
    184186                for ix in [0,1,2]:
     
    186188            for i,name in enumerate(['RBVPx:','RBVPy:','RBVPz:']):
    187189                dFdvDict[pfx+name+rbsx] += dFdvDict[pfx+atxIds[i]+str(atNum)]
    188             for iv in range(4):
     190            for iv in range(4):         #there is a problem with the Oa,Oi,Oj,Ok derivatives
    189191                Q[iv] -= dx
    190192                XYZ1,Cart1 = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Vector')
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