Changeset 2486 for trunk/GSASIIlattice.py

Timestamp:

Oct 12, 2016 1:06:57 PM (9 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:

• trunk/GSASIIlattice.py (modified) (1 diff)

trunk/GSASIIlattice.py ¶

@@ -282 +282 @@
         if cm:
             mag = np.sqrt(np.sum(np.array(atom[cm:cm+3])**2))
-            mom = np.inner(np.array(atom[cm:cm+3]),oBmat)
-            mom = np.inner(mom,invTrans.T)
-            mom = np.inner(mom,nAmat)
-            mom /= np.sqrt(np.sum(mom**2))
-            atom[cm:cm+3] = mom*mag
+            if mag:
+                mom = np.inner(np.array(atom[cm:cm+3]),oBmat)
+                mom = np.inner(mom,invTrans.T)
+                mom = np.inner(mom,nAmat)
+                mom /= np.sqrt(np.sum(mom**2))
+                atom[cm:cm+3] = mom*mag
     newPhase['Atoms'] = newAtoms
     newPhase['Atoms'] = GetUnique(newPhase)