Changeset 1594 for trunk/GSASIIstrIO.py


Ignore:
Timestamp:
Dec 3, 2014 4:33:28 PM (7 years ago)
Author:
vondreele
Message:

begin Pawley refinement stuff for incommensurate structures
Pawley SS reflections done
start on Refine for SS
only allow (3+1) supersymmetry - remove all (3+2) & (3+3) stuff
fix more bugs...

File:
1 edited

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  • trunk/GSASIIstrIO.py

    r1570 r1594  
    628628    elif SGData['SGLaue'] in ['m3m','m3']:
    629629        return [pfx+'A0',]
     630       
     631def modVary(pfx,SSGData):
     632    vary = []
     633    for i,item in SSGData['modSymb']:
     634        if item in ['a','b','g']:
     635            vary.append(pfx+'mV%d'%(i))
     636    return vary
    630637       
    631638################################################################################
     
    966973        if cell[0]:
    967974            phaseVary += cellVary(pfx,SGData)
     975        if General['Type'] in ['modulated','magnetic']:
     976            Vec,vRef,maxH = General['SuperVec']
     977            phaseDict.update({pfx+'mV0':Vec[0],pfx+'mV1':Vec[1],pfx+'mV2':Vec[2]})
     978            SSGData = General['SSGData']
     979            SSGtext,SSGtable = G2spc.SSGPrint(SGData,SSGData)
     980            if vRef:
     981                phaseVary += modVary(pfx,SSGData)       
    968982        resRBData = PhaseData[name]['RBModels'].get('Residue',[])
    969983        if resRBData:
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