Changeset 1987

Timestamp:

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

Author:

vondreele

Message:

set up wave derivatives

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -1042 +1042 @@
 
     Ax = np.array(XSSdata[:3]).T   #atoms x waves x sin pos mods
+    dGdAx = np.zeros_like(Ax)
     Bx = np.array(XSSdata[3:]).T   #...cos pos mods
+    dGdBx = np.zeros_like(Bx)
     Af = np.array(FSSdata[0]).T    #sin frac mods x waves x atoms
+    dGdAf = np.zeros_like(Af)
     Bf = np.array(FSSdata[1]).T    #cos frac mods...
+    dGdBf = np.zeros_like(Bf)
     Au = Mast*np.array(G2lat.U6toUij(USSdata[:6])).T   #atoms x waves x sin Uij mods
+    dGdAu = np.zeros_like(Au)
     Bu = Mast*np.array(G2lat.U6toUij(USSdata[6:])).T   #...cos Uij mods
+    dGdBu = np.zeros_like(Bu)
     GpA = np.array(expModInt(SSUniq,Af,Bf,Ax,Bx,Au,Bu))
-    return GpA             # 2 x SGops x atoms
+    return GpA,dGdAf,dGdBf,dGdAx,dGdBx,dGdAu,dGdBu
     
 def posFourier(tau,psin,pcos,smul):

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)