Changeset 2089 for trunk/GSASIIstrMath.py

Timestamp:

Dec 11, 2015 1:34:43 PM (9 years ago)

Author:

vondreele

Message:

fix mod vector derivs
work on ZigZag/Block? derivs - seem ok on value & powder data, not pos or single xtal.

File:

• trunk/GSASIIstrMath.py (modified) (8 diffs)

trunk/GSASIIstrMath.py ¶

@@ -888 +888 @@
             dfbdfl = 0.0
         #NB: the above have been checked against PA(1:10,1:2) in strfctr.for for Al2O3!    
+        SA = fas[0]+fas[1]
+        SB = fbs[0]+fbs[1]
         if 'P' in calcControls[hfx+'histType']: #checked perfect for centro & noncentro
             dFdfr[iref] = 2.*(fas[0]*dfadfr[0]+fas[1]*dfadfr[1])*Mdata/len(Uniq)+   \
@@ -898 +900 @@
                 2.*(fbs[0]*dfbdua[0]+fbs[1]*dfbdua[1])
         else:
-            SA = fas[0]+fas[1]
-            SB = fbs[0]+fbs[1]
             if nTwin > 1:
                 dFdfr[iref] = [2.*TwMask[it]*(SA[it]*dfadfr[0][it]+SA[it]*dfadfr[1][it]+SB[it]*dfbdfr[0][it]+SB[it]*dfbdfr[1][it])*Mdata/len(Uniq[it]) for it in range(nTwin)]
@@ -1258 +1258 @@
             dfadGu = np.sum(fa[:,:,:,nxs,nxs]*dGdu[0][nxs,:,:,:,:]-fb[:,:,:,nxs,nxs]*dGdu[1][nxs,:,:,:,:],axis=1)
             dfbdGu = np.sum(fb[:,:,:,nxs,nxs]*dGdu[0][nxs,:,:,:,:]+fa[:,:,:,nxs,nxs]*dGdu[1][nxs,:,:,:,:],axis=1)   
+#        GSASIIpath.IPyBreak()
         if not SGData['SGInv'] and len(TwinLaw) == 1:   #Flack derivative
             dfadfl = np.sum(-FPP*Tcorr*sinp)
@@ -1268 +1269 @@
         SB = fbs[0]+fbs[1]      #float = B+B' (might be array[nTwin])
         if 'P' in calcControls[hfx+'histType']: #checked perfect for centro & noncentro
-            dFdfr[iref] = 2.*(SA*dfadfr[0]+SA*dfadfr[1]+SB*dfbdfr[0]+SB*dfbdfr[1])*Mdata/len(Uniq) #array(nRef,nAtom)
-            dFdx[iref] = 2.*(SA*dfadx[0]+SA*dfadx[1]+SB*dfbdx[0]+SB*dfbdx[1])    #array(nRef,nAtom,3)
-            dFdui[iref] = 2.*(SA*dfadui[0]+SA*dfadui[1]+SB*dfbdui[0]+SB*dfbdui[1])   #array(nRef,nAtom)
-            dFdua[iref] = 2.*(SA*dfadua[0]+SA*dfadua[1]+SB*dfbdua[0]+SB*dfbdua[1])    #array(nRef,nAtom,6)
             dFdfl[iref] = -SA*dfadfl-SB*dfbdfl                  #array(nRef,) 
-                           
-            dFdGf[iref] = 2.*(SA*dfadGf[0]+SB*dfbdGf[1])      #array(nRef,natom,nwave,2)
-            dFdGx[iref] = 2.*(SA*dfadGx[0]+SB*dfbdGx[1])      #array(nRef,natom,nwave,6)
-            dFdGz[iref] = 2.*(SA*dfadGz[0]+SB*dfbdGz[1])      #array(nRef,natom,5)
-            dFdGu[iref] = 2.*(SA*dfadGu[0]+SB*dfbdGu[1])      #array(nRef,natom,nwave,12)
-#            dFdfr[iref] = 2.*(fas[0]*dfadfr[0]+fas[1]*dfadfr[1])*Mdata/len(Uniq)+   \
-#                2.*(fbs[0]*dfbdfr[0]-fbs[1]*dfbdfr[1])*Mdata/len(Uniq)
-#            dFdx[iref] = 2.*(fas[0]*dfadx[0]+fas[1]*dfadx[1])+  \
-#                2.*(fbs[0]*dfbdx[0]+fbs[1]*dfbdx[1])
-#            dFdui[iref] = 2.*(fas[0]*dfadui[0]+fas[1]*dfadui[1])+   \
-#                2.*(fbs[0]*dfbdui[0]-fbs[1]*dfbdui[1])
-#            dFdua[iref] = 2.*(fas[0]*dfadua[0]+fas[1]*dfadua[1])+   \
-#                2.*(fbs[0]*dfbdua[0]+fbs[1]*dfbdua[1])
-#            dFdGf[iref] = 2.*(fas[0]*dfadGf[0]+fas[1]*dfadGf[1])+  \
-#                2.*(fbs[0]*dfbdGf[0]+fbs[1]*dfbdGf[1])
-#            dFdGx[iref] = 2.*(fas[0]*dfadGx[0]+fas[1]*dfadGx[1])+  \
-#                2.*(fbs[0]*dfbdGx[0]+fbs[1]*dfbdGx[1])
-#            dFdGu[iref] = 2.*(fas[0]*dfadGu[0]+fas[1]*dfadGu[1])+  \
-#                2.*(fbs[0]*dfbdGu[0]+fbs[1]*dfbdGu[1])
+            dFdfr[iref] = 2.*(fas[0]*dfadfr[0]+fas[1]*dfadfr[1])*Mdata/len(Uniq)+   \
+                2.*(fbs[0]*dfbdfr[0]-fbs[1]*dfbdfr[1])*Mdata/len(Uniq)
+            dFdx[iref] = 2.*(fas[0]*dfadx[0]+fas[1]*dfadx[1])+  \
+                2.*(fbs[0]*dfbdx[0]+fbs[1]*dfbdx[1])
+            dFdui[iref] = 2.*(fas[0]*dfadui[0]+fas[1]*dfadui[1])+   \
+                2.*(fbs[0]*dfbdui[0]-fbs[1]*dfbdui[1])
+            dFdua[iref] = 2.*(fas[0]*dfadua[0]+fas[1]*dfadua[1])+   \
+                2.*(fbs[0]*dfbdua[0]+fbs[1]*dfbdua[1])
+            dFdGf[iref] = 2.*(fas[0]*dfadGf[0]+fas[1]*dfadGf[1])+  \
+                2.*(fbs[0]*dfbdGf[0]+fbs[1]*dfbdGf[1])
+            dFdGx[iref] = 2.*(fas[0]*dfadGx[0]+fas[1]*dfadGx[1])+  \
+                2.*(fbs[0]*dfbdGx[0]-fbs[1]*dfbdGx[1])
+            dFdGz[iref] = 2.*(fas[0]*dfadGz[0]+fas[1]*dfadGz[1])+  \
+                2.*(fbs[0]*dfbdGz[0]+fbs[1]*dfbdGz[1])
+            dFdGu[iref] = 2.*(fas[0]*dfadGu[0]+fas[1]*dfadGu[1])+  \
+                2.*(fbs[0]*dfbdGu[0]+fbs[1]*dfbdGu[1])
         else:
             if nTwin > 1:
@@ -1315 +1309 @@
                 dFdGz[iref] = 2.*(SA*dfadGz[0]+SB*dfbdGz[1])      #array(nRef,natom,5)
                 dFdGu[iref] = 2.*(SA*dfadGu[0]+SB*dfbdGu[1])      #array(nRef,natom,nwave,12)
+#            GSASIIpath.IPyBreak()
         dFdbab[iref] = 2.*fas[0]*np.array([np.sum(dfadba*dBabdA),np.sum(-dfadba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T+ \
             2.*fbs[0]*np.array([np.sum(dfbdba*dBabdA),np.sum(-dfbdba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T
@@ -1364 +1359 @@
             dFdvDict[pfx+'U23cos:'+str(i)+':'+str(j)] = 2.*dFdGu.T[11][j][i]
             
-#    GSASIIpath.IPyBreak()
+#        GSASIIpath.IPyBreak()
     dFdvDict[phfx+'BabA'] = dFdbab.T[0]
     dFdvDict[phfx+'BabU'] = dFdbab.T[1]
@@ -1993 +1988 @@
         vec = np.array([parmDict[pfx+'mV0'],parmDict[pfx+'mV1'],parmDict[pfx+'mV2']])
         dstsq = G2lat.calc_rDsqSS(np.array([h,k,l,m]),A,vec)
+        h,k,l = [h+m*vec[0],k+m*vec[1],l+m*vec[2]]          #do proj of hklm to hkl so dPdA & dPdV come out right
     else:
         m = 0
@@ -2023 +2019 @@
         dpdDB = 1./dsp
         dpdV = np.array([2.*h*A[0]+k*A[3]+l*A[4],2*k*A[1]+h*A[3]+l*A[5],
-            2*l*A[2]+h*A[4]+k*A[5]])*m**parmDict[hfx+'difC']*dsp**3/2.
+            2*l*A[2]+h*A[4]+k*A[5]])*m*parmDict[hfx+'difC']*dsp**3/2.
         return dpdA,dpdZ,dpdDC,dpdDA,dpdDB,dpdV