Changeset 953 for trunk/GSASIIplot.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/GSASIIplot.py

    r951 r953  
    26172617
    26182618    def FindPeaksBonds(XYZ):
    2619         rFact = drawingData['radiusFactor']
     2619        rFact = data['Drawing']['radiusFactor']
    26202620        Bonds = [[] for x in XYZ]
    26212621        for i,xyz in enumerate(XYZ):
     
    26572657    mcsaModels = MCSA.get('Models',[])
    26582658    if mcsaModels:
    2659             mcsaXYZ,atTypes = G2mth.UpdateMCSAxyz(Bmat,MCSA)
    2660             XYZeq = []
    2661             for xyz in mcsaXYZ:
    2662                 XYZeq += G2spc.GenAtom(xyz,SGData)[0][1:]       #skip self xyz
    2663            
    2664             mcsaBonds = FindPeaksBonds(mcsaXYZ)       
     2659        XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
     2660        mcsaXYZ = []
     2661        mcsaTypes = []
     2662        for xyz,atyp in zip(XYZs,Types):
     2663            for item in G2spc.GenAtom(xyz,SGData):
     2664                mcsaXYZ.append(item[0])
     2665                mcsaTypes.append(atyp)
     2666        mcsaBonds = FindPeaksBonds(mcsaXYZ)       
     2667#            mcsaXYZ,atTypes = G2mth.UpdateMCSAxyz(Bmat,MCSA)
     2668#            XYZeq = []
     2669#            for xyz in mcsaXYZ:
     2670#                XYZeq += G2spc.GenAtom(xyz,SGData)[0][1:]       #skip self xyz
     2671#           
     2672#            mcsaBonds = FindPeaksBonds(mcsaXYZ)       
    26652673    drawAtoms = drawingData.get('Atoms',[])
    26662674    mapData = {}
     
    35003508                color = np.array(testRBObj['AtInfo'][aType][1])
    35013509                RenderSphere(x,y,z,0.2,color/255.)
    3502 #                RenderMapPeak(x,y,z,color,1.0)
    35033510                RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
    35043511                RenderLabel(x,y,z,name,0.2,Or)
    35053512        if len(mcsaModels) > 1 and pageName == 'MC/SA':             #skip the default MD entry
    35063513            for ind,[x,y,z] in enumerate(mcsaXYZ):
    3507                 aType = atTypes[ind]
     3514                aType = mcsaTypes[ind]
    35083515                name = '  '+aType+str(ind)
    35093516                color = np.array(MCSA['AtInfo'][aType][1])
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