Changeset 3097 for trunk/GSASIImath.py


Ignore:
Timestamp:
Sep 24, 2017 8:02:10 PM (4 years ago)
Author:
vondreele
Message:

fix origin shift transformation & vec,matrix, vec transformations; now works

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r3095 r3097  
    26882688        else:
    26892689            if atom[3].strip() == 'C':
    2690                 tgts = [tgt for tgt in tgts if not (cartAtoms[tgt][3].strip() == 'N' and int(cartAtoms[tgt][0]) == ires+1)]
     2690                tgts = [tgt for tgt in tgts if not (cartAtoms[tgt][3].strip() == 'N' and int(cartAtoms[tgt][0])  in [ires-1,ires+1])]
    26912691            elif atom[3].strip() == 'N':
    2692                 tgts = [tgt for tgt in tgts if not (cartAtoms[tgt][3].strip() == 'C' and int(cartAtoms[tgt][0]) == ires-1)]
     2692                tgts = [tgt for tgt in tgts if not (cartAtoms[tgt][3].strip() == 'C' and int(cartAtoms[tgt][0])  in [ires-1,ires+1])]
    26932693        for tgt in tgts:
    26942694            dsqt = np.sqrt(np.sum((XYZ[ia]-XYZ[tgt])**2))
     
    27242724                    mtrx[4] += IntAct[j]['NO']
    27252725            mtrx /= summ
     2726#            print i+1,mtrx*summ
    27262727            if old:
    27272728                mtrx -= avg_old
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