Changeset 3795 for trunk/GSASIIstrMath.py

Timestamp:

Jan 24, 2019 12:14:33 PM (4 years ago)

Author:

vondreele

Message:

fix space group & incommensurate space group displays for mag. incomensurate cases
disable cell refine in Unit Cell List if no peaks
another shot at incommensurate mag. structure factor calc.

File:

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

trunk/GSASIIstrMath.py

@@ -1530 +1530 @@
             Q = HM[:,:,nxs,nxs,nxs]*eDotK[nxs,:,:,:,:]-Kdata[:,nxs,:,:,:] #Mxyz,Nref,Nop,Ntau,Natm
             
-            fam = Q*TMcorr[nxs,:,nxs,nxs,:]*cosm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]    #ditto
-            fbm = Q*TMcorr[nxs,:,nxs,nxs,:]*sinm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]    #ditto
+            fam = Q*TMcorr[nxs,:,nxs,nxs,:]*cosm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]*glWt[nxs,nxs,nxs,:,nxs]    #ditto
+            fbm = Q*TMcorr[nxs,:,nxs,nxs,:]*sinm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]*glWt[nxs,nxs,nxs,:,nxs]    #ditto
             
             fams = np.sum(np.sum(fam,axis=2),axis=-1)                          #xyz,Nref,ntau
             fbms = np.sum(np.sum(fbm,axis=2),axis=-1)                          #ditto
             
-            fams = np.sum(np.sum(fams**2,axis=0)*glWt[nxs,:],axis=-1)
-            fbms = np.sum(np.sum(fbms**2,axis=0)*glWt[nxs,:],axis=-1)
+            fams = np.sum(np.sum(fams,axis=0)**2,axis=-1)
+            fbms = np.sum(np.sum(fbms,axis=0)**2,axis=-1)
 
         if 'T' in calcControls[hfx+'histType']: