Changeset 4859 for trunk


Ignore:
Timestamp:
Mar 20, 2021 9:15:07 AM (6 months ago)
Author:
vondreele
Message:

use new symmetry constraint scheme in MakeRBParms

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrIO.py

    r4854 r4859  
    13751375        Sytsym = G2spc.SytSym(RB['Orig'][0],SGData)[0]
    13761376        xId,xCoef = G2spc.GetCSxinel(Sytsym) # gen origin site sym
    1377         equivs = [[],[],[]]
     1377        equivs = {1:[],2:[],3:[]}
    13781378        for i in range(3):
    13791379            name = pfxRB+pstr[i]+':'+str(iRB)+':'+rbid
     
    13821382                if xId[i] > 0:                               
    13831383                    phaseVary += [name,]
    1384                     equivs[xId[i]-1].append([name,xCoef[i]])
     1384                    equivs[xId[i]].append([name,xCoef[i]])
    13851385                elif symHold is not None: #variable is held due to symmetry
    13861386                    symHold.append(name)
    13871387        for equiv in equivs:
    13881388            if len(equiv) > 1:
    1389                 name = equiv[0][0]
    1390                 coef = equiv[0][1]
    1391                 for eqv in equiv[1:]:
     1389                name = equivs[equiv][0][0]
     1390                coef = equivs[equiv][0][1]
     1391                for eqv in equivs[equiv][1:]:
    13921392                    eqv[1] /= coef
    13931393                    G2mv.StoreEquivalence(name,(eqv,))
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