Changeset 4533 for trunk/GSASIIstrMath.py

Timestamp:

Jul 23, 2020 12:28:51 PM (3 years ago)

Author:

vondreele

Message:

fix math error in incomm mag str fctr stuff $ expand equations

File:

• trunk/GSASIIstrMath.py (modified) (5 diffs)

trunk/GSASIIstrMath.py

@@ -1516 +1516 @@
         if SGData['SGGray']:
             mXYZ = np.hstack((mXYZ,mXYZ))
-# this done in wrong place - should be 
-        MmodA,MmodB = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sim parts sum matches drawing
-        Mmod = MmodA+MmodB
+
+        MmodAp,MmodBp,MmodAm,MmodBm = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sim parts sum matches drawing
+#        MmodAp,MmodBp,MmodAm,MmodBm = G2mth.MagMod2(mXYZ,modQ,MSSdata,SGData,SSGData)  #Nops,Natm,Mxyz cos,sim parts sum matches drawing
         
         if not SGData['SGGray']:    #for fixed Mx,My,Mz
@@ -1527 +1527 @@
             GSdata = SGData['MagMom'][nxs,:,nxs]*GSdata   #flip vectors according to spin flip * det(opM)
             GSdata = np.swapaxes(GSdata,0,1)    #Nop,Natm,Mxyz
-            Mmod += GSdata[nxs,:,:,:]
-
-#        Kdata = np.inner(Mmod,uAmat)          #Ntau,Nops,Natm,Mxyz
-#        Kmean = np.mean(np.sqrt(np.sum(Kdata**2,axis=0)),axis=0)
-#        Kdata /= Kmean     #Ntau,Nops,Natm,Mxyz  Cartesian unit vectors along mag moments
         
     FF = np.zeros(len(Tdata))
@@ -1608 +1603 @@
             eM = (HM/np.sqrt(np.sum(HM**2,axis=0))).T    # normalize  HP  Nref,hkl=Unit vectors || Q
 
-            fam0 = 0.
-            fbm0 = 0.
+#            fam0 = 0.
+#            fbm0 = 0.
             if not SGData['SGGray']:     #correct -fixed Mx,My,Mz contribution              
                 fam0 = TMcorr[:,nxs,:,nxs]*GSdata[nxs,:,:,:]*cosm[:,:,:,nxs]    #Nref,Nops,Natm,Mxyz
                 fbm0 = TMcorr[:,nxs,:,nxs]*GSdata[nxs,:,:,:]*sinm[:,:,:,nxs]
 #  calc mag. structure factors; Nref,Ntau,Nops,Natm,Mxyz                            
-            fams = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(MmodA*cosm[i,nxs,:,:,nxs]+    
-                H[3,i]*MmodB*sinm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Nref,Ntau,Nops,Natm,Mxyz
+#            fams = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(MmodA*cosm[i,nxs,:,:,nxs]+    
+#                H[3,i]*MmodB*sinm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Nref,Ntau,Nops,Natm,Mxyz
+#                        
+#            fbms = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(MmodA*sinm[i,nxs,:,:,nxs]+    
+#                H[3,i]*MmodB*cosm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Nref,Ntau,Nops,Natm,Mxyz
+#
+#            if not SGData['SGGray']:            
+#                fams += fam0[:,nxs,:,:,:]
+#                fbms += fbm0[:,nxs,:,:,:]
+                
+            fams = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,np.where(H[3,i]>0,
+                (MmodAp*cosm[i,nxs,:,:,nxs]+MmodBp*sinm[i,nxs,:,:,nxs]),
+                (MmodAm*cosm[i,nxs,:,:,nxs]+MmodBm*sinm[i,nxs,:,:,nxs])),0.) for i in range(mRef)])  #Nref,Nops,Natm,Mxyz
                         
-            fbms = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(MmodA*sinm[i,nxs,:,:,nxs]+    
-                H[3,i]*MmodB*cosm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Nref,Ntau,Nops,Natm,Mxyz
+            fbms = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,np.where(H[3,i]>0,
+                (MmodAp*sinm[i,nxs,:,:,nxs]+MmodBp*cosm[i,nxs,:,:,nxs]),
+                (MmodAm*sinm[i,nxs,:,:,nxs]+MmodBm*cosm[i,nxs,:,:,nxs])),0.) for i in range(mRef)])  #Nref,Nops,Natm,Mxyz
 
             if not SGData['SGGray']:            
@@ -1624 +1631 @@
                 fbms += fbm0[:,nxs,:,:,:]
                 
-# this is the best, but not exactly right
 #sum ops & atms                                
-            fasm = np.sum(np.sum(fams,axis=-2),axis=-2)    #Nref,Ntau,Mxyz; sum ops & atoms
+            fasm = np.sum(np.sum(fams,axis=-2),axis=-2)    #Nref,Mxyz; sum ops & atoms
             fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
 #put into cartesian space
@@ -1635 +1641 @@
             eDotFb = np.sum(eM[:,nxs,:]*fbcm,axis=-1)
 #intensity Halpern & Johnson
-#            fass = np.sum((facm-eM[:,nxs,:]*eDotFa[:,:,nxs])**2,axis=-1)
-#            fbss = np.sum((fbcm-eM[:,nxs,:]*eDotFb[:,:,nxs])**2,axis=-1)
-            fass = np.sum(facm**2,axis=-1)-eDotFa**2
-            fbss = np.sum(fbcm**2,axis=-1)-eDotFb**2
+            fass = np.sum((facm-eM[:,nxs,:]*eDotFa[:,:,nxs])**2,axis=-1)
+            fbss = np.sum((fbcm-eM[:,nxs,:]*eDotFb[:,:,nxs])**2,axis=-1)
 ## #do integration            
             fas = np.sum(fass*glWt[nxs,:],axis=1)