Changeset 3336


Ignore:
Timestamp:
Apr 4, 2018 2:38:28 PM (4 years ago)
Author:
vondreele
Message:

fix atom multiplicity doubling if centro & magnetic imported from cif file
fix py3 error on a zip array

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r3335 r3336  
    27582758                        CSI = G2spc.GetCSuinel(atomData[row][colSS])
    27592759                    except KeyError:
    2760                         Sytsym = G2spc.SytSym(atomData[row][colX:colX+3],SGData)[0]
     2760                        Sytsym,Mult = G2spc.SytSym(atomData[row][colX:colX+3],SGData)[:2]
    27612761                        atomData[row][colSS] = Sytsym
     2762                        atomData[row][colSS+1] = Mult
    27622763                        CSI = G2spc.GetCSuinel(Sytsym)
    27632764                    Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
  • trunk/GSASIIspc.py

    r3335 r3336  
    29312931    if SGData['SGFixed']:       #already in list of operators
    29322932        inv = 1
    2933     Xeqv = GenAtom(XYZ,SGData,True)
     2933    Xeqv = list(GenAtom(XYZ,SGData,True))
    29342934#    for xeqv in Xeqv:   print(xeqv)
    29352935    IRT = PackRot(SGData['SGOps'])
     
    29562956                        Isym += 2**(jx-1)
    29572957    if Isym == 1073741824: Isym = 0
    2958     Mult = len(SGData['SGOps'])*len(SGData['SGCen'])*(int(SGData['SGInv'])+1)//Jdup
     2958    Mult = len(SGData['SGOps'])*len(SGData['SGCen'])*inv//Jdup
    29592959         
    29602960    return GetKNsym(str(Isym)),Mult,Ndup,dupDir
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