Ignore:
Timestamp:
Sep 12, 2018 3:09:51 PM (4 years ago)
Author:
vondreele
Message:

fix vector problem in FindNonstandard? that messed up nonstandard atom positions.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIlattice.py

    r3591 r3594  
    334334        newPhase['Draw Atoms'] = []
    335335    for atom in newAtoms:
    336         atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans.T,Vvec)%1.
     336        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans.T,Vvec)%1.
    337337        if atom[cia] == 'A':
    338338            atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)
     
    378378        lattSym = G2spc.getlattSym(Trans)
    379379        SpGrp = SGData['SpGrp']
    380         NUvec = np.inner(Uvec,Mats[lattSym])    #ok
    381380        NTrans = np.inner(Mats[lattSym],Trans.T)        #ok
    382381        spn[1:4] = np.inner(np.abs(Mats[lattSym]),spn[1:4])         #ok
    383         SGsym = G2spc.getlattSym(Mats[lattSym])
     382        SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]).T)
    384383       
    385384        if lattSym != 'abc':
    386             NSG = G2spc.altSettingOrtho[SpGrp].get(SGsym,SpGrp).replace("'",'').split(' ')
     385            NSG = G2spc.altSettingOrtho[SpGrp][SGsym].replace("'",'').split(' ')
    387386            Bns = ''
    388387            if bns:
     
    394393                        NSG[ifld] += "'"
    395394            Nresult = [''.join(NSG)+'  ',Bns]
    396             return Nresult,NUvec,NTrans
     395            return Nresult,Uvec,NTrans
    397396        else:
    398397            Nresult = [SpGrp,'']
Note: See TracChangeset for help on using the changeset viewer.