Ignore:
Timestamp:
Oct 12, 2016 1:06:57 PM (5 years ago)
Author:
vondreele
Message:

fix mag form factor lookup - some aren't chemical valences (e.g. Fe+4)
fix mag form factor periodic table - nonmagnetic atoms now not shown
fix powder reflection mark & diff curve placement issues
fix issues with mag structure drawings - fill unit cell, etc.
fix structure transform to make magnetic cells (still needs making of constraints)
fix problem of mustrain & hstrain coeff changes with change in space group
add print to file of covariance matrix - user request
fix magnetic moment site symmetry restrictions
work on mag structure factor calcs.
change EXP file importer to ignore magnetic symmetry from GSAS

File:
1 edited

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  • trunk/GSASIIlattice.py

    r2484 r2486  
    282282        if cm:
    283283            mag = np.sqrt(np.sum(np.array(atom[cm:cm+3])**2))
    284             mom = np.inner(np.array(atom[cm:cm+3]),oBmat)
    285             mom = np.inner(mom,invTrans.T)
    286             mom = np.inner(mom,nAmat)
    287             mom /= np.sqrt(np.sum(mom**2))
    288             atom[cm:cm+3] = mom*mag
     284            if mag:
     285                mom = np.inner(np.array(atom[cm:cm+3]),oBmat)
     286                mom = np.inner(mom,invTrans.T)
     287                mom = np.inner(mom,nAmat)
     288                mom /= np.sqrt(np.sum(mom**2))
     289                atom[cm:cm+3] = mom*mag
    289290    newPhase['Atoms'] = newAtoms
    290291    newPhase['Atoms'] = GetUnique(newPhase)
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