Changeset 4513 for trunk/GSASIIstrMath.py

Timestamp:

Jul 3, 2020 10:18:43 AM (3 years ago)

Author:

vondreele

Message:

fix problem after setting 1-->2 transformation. A block of code neededto be tabbed in once more.
better mag. str. fctr stuff - closer but not right.

File:

• trunk/GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIIstrMath.py

@@ -1512 +1512 @@
     modQ = np.array([parmDict[pfx+'mV0'],parmDict[pfx+'mV1'],parmDict[pfx+'mV2']])
 
-    if parmDict[pfx+'isMag']:       #This part correct for making modulated mag moments on equiv atoms - matched drawing & Bilbao drawings
-    
-        mTau = np.linspace(0,1.,ngl,False)    
+    if parmDict[pfx+'isMag']:       #This part correct for making modulated mag moments on equiv atoms - Mmod matched drawing & Bilbao drawings
+    
+#        mTau = np.linspace(0,1.,ngl,False)    
         mXYZ = np.array([[XYZ[0] for XYZ in list(G2spc.GenAtom(xyz,SGData,All=True,Move=True))] for xyz in (Xdata+dXdata).T]) #Natn,Nop,xyz
         if SGData['SGGray']:
             mXYZ = np.hstack((mXYZ,mXYZ))
-        MmodA,MmodB = G2mth.MagMod(mTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sim parts sum matches drawing
+        MmodA,MmodB = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sim parts sum matches drawing
         Mmod = MmodA+MmodB
         
@@ -1529 +1529 @@
             GSdata = np.swapaxes(GSdata,0,1)    #Nop,Natm,Mxyz
             Mmod += GSdata[nxs,:,:,:]
-            
-        Kdata = np.inner(Mmod,uAmat)    #Ntau,Nop,Natm,Mxyz
-        Mag = np.sqrt(np.sum(Kdata**2,axis=-1)) #ntau,nop,natm
-        Kdata /= Mag[:,:,:,nxs]     #Cartesian unit vectors
-        Kdata = np.nan_to_num(Kdata)    #Ntau,Nops,Natm,Mxyz checked against drawing   
 
     FF = np.zeros(len(Tdata))
@@ -1607 +1602 @@
             MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
             TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*Fdata*MF/(2*Nops)     #Nref,Natm
-
-#method 1     very wrong                 
             HM = np.inner(uBmat,HP.T)                            #put into cartesian space X||H,Z||H*L
             eM = (HM/np.sqrt(np.sum(HM**2,axis=0))).T              # normalize  HP  Nref,hkl=Unit vectors || Q
-            # edotK = np.sum(eM*HP.T,axis=-1)                                               #nRef
-            # Q = edotK[:,nxs,nxs,nxs,nxs]*eM[:,nxs,nxs,nxs,:]-Kdata[nxs,:,:,:,:]           #nRef,ntau,noops,natm,Mxyz      
-            # fam = Q*TMcorr[:,nxs,nxs,:,nxs]*cosm[:,nxs,:,:,nxs]*Mag[nxs,:,:,:,nxs]    #nRef,ntau,noops,natm,Mxyz
-            # fbm = Q*TMcorr[:,nxs,nxs,:,nxs]*sinm[:,nxs,:,:,nxs]*Mag[nxs,:,:,:,nxs]
-            # fama = np.sum(np.sum(fam,axis=2),axis=2)                                      #nRef,ntau,Mxyz; sum natm & nops
-            # fbma = np.sum(np.sum(fbm,axis=2),axis=2)
-            # fas = np.sum(np.sum(1./ngl*fama**2,axis=1),axis=-1)
-            # fbs = np.sum(np.sum(1./ngl*fbma**2,axis=1),axis=-1)
-            
-#method 2   sort of wrong         
+
             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]    
-#for modulated moments --> m != 0 reflections
-                        
-            fams = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(MmodA*cosm[i,nxs,:,:,nxs]-    \
-                np.sign(H[3,i])*MmodB*sinm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Nref,Ntau,Nops,Natm,Mxyz
+                fbm0 = TMcorr[:,nxs,:,nxs]*GSdata[nxs,:,:,:]*sinm[:,:,:,nxs]
+                           
+            fams = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(MmodA*cosm[i,nxs,:,:,nxs]+    \
+                np.sign(H[3,i])*MmodB*sinm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz
                         
             fbms = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(MmodA*sinm[i,nxs,:,:,nxs]+    \
-                np.sign(H[3,i])*MmodB*cosm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Nref,Ntau,Nops,Natm,Mxyz
+                np.sign(H[3,i])*MmodB*cosm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz
             
             if not SGData['SGGray']:
@@ -1638 +1621 @@
                 fbms += fbm0[:,nxs,:,:,:]
             # else:
-            #     fams *= Ncen
-            #     fbms *= Ncen
-                
-# do sum on ops, atms 1st                        
+            #     fams /= 2.
+            #     fbms /= 2.
+                                
+# # do sum on ops, atms 1st                        
             fasm = np.sum(np.sum(fams,axis=-2),axis=-2)    #Nref,Ntau,Mxyz; sum ops & atoms
-            fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)            
-#put into cartesian space
-            facm = np.inner(fasm,uAmat)
-            fbcm = np.inner(fbsm,uAmat)
-#form e.F dot product
+            fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
+# #put into cartesian space
+            facm = np.inner(fasm,uBmat.T)
+            fbcm = np.inner(fbsm,uBmat.T)
+# #form e.F dot product
             eDotFa = np.sum(eM[:,nxs,:]*facm,axis=-1)    #Nref,Ntau        
             eDotFb = np.sum(eM[:,nxs,:]*fbcm,axis=-1)
-#intensity
-            fass = np.sum(facm**2,axis=-1)-eDotFa**2
-            fbss = np.sum(fbcm**2,axis=-1)-eDotFb**2
-#do integration
+# #intensity
+            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
             
-            fas = np.sum(1./ngl*fass,axis=1)
-            fbs = np.sum(1./ngl*fbss,axis=1)
+# #do integration            
+            fas = np.sum(fass*glWt[nxs,:],axis=1)
+            fbs = np.sum(fbss*glWt[nxs,:],axis=1)
             
-            # if SGData['SGInv']:
-            #     fbs *= 4.
-            #     fas = 0.
-                
             refl.T[10] = fas+fbs   #Sum(fams**2,Mxyz) Re + Im
             refl.T[11] = atan2d(fbs,fas)