Changeset 4535 for trunk/GSASIIstrMath.py

Timestamp:

Jul 31, 2020 9:04:06 AM (3 years ago)

Author:

vondreele

Message:

fix X-label for pink powder patterns
revert incomm. mag. str. factor calcs to previous best one - still not correct tho.

File:

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

trunk/GSASIIstrMath.py

@@ -1517 +1517 @@
             mXYZ = np.hstack((mXYZ,mXYZ))
 
-        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
+        MmodA,MmodB = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sim parts sum matches drawing
         
         if not SGData['SGGray']:    #for fixed Mx,My,Mz
@@ -1553 +1552 @@
         for iel,El in enumerate(refDict['FF']['El']):
             refDict['FF']['FF'].T[iel] = G2el.ScatFac(FFtables[El],SQ)
-#    time0 = time.time()
 #reflection processing begins here - big arrays!
     iBeg = 0
@@ -1603 +1601 @@
             eM = (HM/np.sqrt(np.sum(HM**2,axis=0))).T    # normalize  HP  Nref,hkl=Unit vectors || Q
 
-#            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
-#                        
-#            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
+            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,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
+            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,:,:,:]
-                
+                                
 #sum ops & atms                                
             fasm = np.sum(np.sum(fams,axis=-2),axis=-2)    #Nref,Mxyz; sum ops & atoms
@@ -1668 +1652 @@
             refl.T[8] = np.copy(refl.T[10])                
         iBeg += blkSize
-#    print ('nRef %d time %.4f\r'%(nRef,time.time()-time0))
     return copy.deepcopy(refDict['RefList'])