Changeset 425 for trunk/GSASIIstruct.py


Ignore:
Timestamp:
Nov 21, 2011 9:32:14 AM (10 years ago)
Author:
vondreele
Message:

get As from Dijs in seqdata plotting

File:
1 edited

Legend:

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Removed
  • trunk/GSASIIstruct.py

    r424 r425  
    17231723    newCellDict = {}
    17241724    Ddict = dict(zip(['D11','D22','D33','D12','D13','D23'],['A'+str(i) for i in range(6)]))
    1725     Adict = dict(zip(['A'+str(i) for i in range(6)],['D11','D22','D33','D12','D13','D23']))
    17261725    for item in varyList:
    17271726        keys = item.split(':')
    17281727        if keys[2] in Ddict:
    1729             key = keys[0]+':'+keys[1]+':'+Ddict[keys[2]]
    1730             newCellDict[key] = parmDict[key]+parmDict[item]
    1731         elif keys[2] in Adict:
    1732             newCellDict[key] = parmDict[item]
    1733            
    1734    
    1735    
     1728            key = keys[0]+'::'+Ddict[keys[2]]
     1729            parm = keys[0]+'::'+keys[2]
     1730            newCellDict[parm] = [key,parmDict[key]+parmDict[item]]
    17361731    return newCellDict
    17371732   
     
    24722467    Rwp = min(100.,np.sqrt(np.sum(M**2)/sumwYo)*100.)
    24732468    if dlg:
    2474         GoOn = dlg.Update(Rwp,newmsg='%s%8.3f%s'%('wRp =',Rwp,'%'))[0]
     2469        GoOn = dlg.Update(Rwp,newmsg='%s%8.3f%s'%('Powder profile Rwp =',Rwp,'%'))[0]
    24752470        if not GoOn:
    24762471            parmDict['saved values'] = values
     
    25522547        Values2Dict(parmDict, varyList, result[0])
    25532548        G2mv.Dict2Map(parmDict,varyList)
    2554         newCellDict = GetNewCellParms(parmDict,varyList)
    2555         newAtomDict = ApplyXYZshifts(parmDict,varyList)
    25562549       
    25572550        Rwp = np.sqrt(chisq/Histograms['sumwYo'])*100.      #to %
     
    25882581#    print 'test2'
    25892582    sigDict = dict(zip(varyList,sig))
     2583    newCellDict = GetNewCellParms(parmDict,varyList)
     2584    print newCellDict
     2585    newAtomDict = ApplyXYZshifts(parmDict,varyList)
    25902586    covData = {'variables':result[0],'varyList':varyList,'sig':sig,
    25912587        'covMatrix':covMatrix,'title':GPXfile,'newAtomDict':newAtomDict,'newCellDict':newCellDict}
     
    27052701            Values2Dict(parmDict, varyList, result[0])
    27062702            G2mv.Dict2Map(parmDict,varyList)
    2707             newCellDict = GetNewCellParms(parmDict,varyList)
    2708             newAtomDict = ApplyXYZshifts(parmDict,varyList)
    27092703           
    27102704            Rwp = np.sqrt(chisq/Histo['sumwYo'])*100.      #to %
     
    27332727        GetFobsSq(Histo,Phases,parmDict,calcControls)
    27342728        sigDict = dict(zip(varyList,sig))
     2729        newCellDict = GetNewCellParms(parmDict,varyList)
     2730        newAtomDict = ApplyXYZshifts(parmDict,varyList)
    27352731        covData = {'variables':result[0],'varyList':varyList,'sig':sig,
    27362732            'covMatrix':covMatrix,'title':histogram,'newAtomDict':newAtomDict,'newCellDict':newCellDict}
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