Changeset 1987 for trunk/GSASIIstrMath.py

Timestamp:

Oct 6, 2015 9:27:27 AM (7 years ago)

Author:

vondreele

Message:

set up wave derivatives

File:

• trunk/GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIIstrMath.py

@@ -1271 +1271 @@
         fot = (FF+FP-Bab)*occ*Tcorr     #ops x atoms
         fotp = FPP*occ*Tcorr            #ops x atoms
-        GfpuA = G2mth.ModulationDerv(waveTypes,Uniq,FSSdata,XSSdata,USSdata,Mast)
-        #need ModulationDerv here dGAdXsin, etc  
+        GfpuA,dGdAf,dGdBf,dGdAx,dGdBx,dGdAu,dGdBu =     \
+            G2mth.ModulationDerv(waveTypes,Uniq,FSSdata,XSSdata,USSdata,Mast)
         fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-Flack*FPP*sinp*Tcorr]) # array(2,nTwin,nEqv,nAtoms)
         fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,Flack*FPP*cosp*Tcorr])
@@ -1289 +1289 @@
         dfadui = np.sum(-SQfactor*fag,axis=1)
         if nTwin > 1:
-            dfadx = np.array([np.sum(twopi*Uniq[it]*np.swapaxes(fax,-2,-1)[:,it,:,:,np.newaxis],axis=-2) for it in range(nTwin)])
+            dfadx = np.array([np.sum(twopi*Uniq[it,:,:3]*np.swapaxes(fax,-2,-1)[:,it,:,:,np.newaxis],axis=-2) for it in range(nTwin)])
             dfadua = np.array([np.sum(-Hij[it]*np.swapaxes(fa,-2,-1)[:,it,:,:,np.newaxis],axis=-2) for it in range(nTwin)])
             # array(nTwin,2,nAtom,3) & array(nTwin,2,nAtom,6)
         else:
-            dfadx = np.sum(twopi*Uniq*np.swapaxes(fax,-2,-1)[:,:,:,np.newaxis],axis=-2)
+            dfadx = np.sum(twopi*Uniq[:,:3]*np.swapaxes(fax,-2,-1)[:,:,:,np.newaxis],axis=-2)
             dfadua = np.sum(-Hij*np.swapaxes(fa,-2,-1)[:,:,:,np.newaxis],axis=-2)
             # array(2,nAtom,3) & array(2,nAtom,6)