Changeset 4125

Timestamp:

Aug 30, 2019 2:03:45 PM (4 years ago)

Author:

vondreele

Message:

back to incomm. mag. str. fctr.

Location:

trunk

Files:

• GSASIImath.py (modified) (6 diffs)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -1360 +1360 @@
     return ngl,nWaves,Fmod,Xmod,Umod,Mmod,glTau,glWt
 
-def MagMod(ngl,XYZ,modQ,MSSdata,SGData,SSGData):
+def MagMod(glTau,XYZ,modQ,MSSdata,SGData,SSGData):
     '''
     this needs to make magnetic moment modulations & magnitudes as 
-    fxn of ngl tau points
+    fxn of gTau points
     '''
     Am = np.array(MSSdata[:3]).T   #atoms x waves x sin pos mods
     Bm = np.array(MSSdata[3:]).T  #...cos pos mods
     nWaves = Am.shape[1]
-    tau = np.arange(ngl)/ngl
-    if not nWaves:
-        return 0.0,0.0
     SGMT = np.array([ops[0] for ops in SGData['SGOps']])        #not .T!!
     Sinv = np.array([nl.inv(ops[0]) for ops in SSGData['SSGOps']])
@@ -1386 +1383 @@
     phi = np.inner(XYZ,modQ).T
     TA = np.sum(mst[nxs,:,:]*(XYZ-SGT[:,:3][nxs,:,:]),axis=-1).T
-    tauT =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(tau[:,nxs,nxs]-SGT[:,3][nxs,:,nxs]+phi[nxs,:,:])
+    tauT =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs]-SGT[:,3][nxs,:,nxs]+phi[nxs,:,:])
     modind = np.arange(nWaves)+1.
     phase = (modind[:,nxs,nxs]*tauT)     #Nops,Natm,Nwave
     psin = np.sin(twopi*phase)
     pcos = np.cos(twopi*phase)
-    MmodB = np.sum(Bm[nxs,nxs,:,:,:]*pcos[:,:,:,nxs,nxs],axis=3)
-    MmodA = np.sum(Am[nxs,nxs,:,:,:]*psin[:,:,:,nxs,nxs],axis=3)
+    MmodA = np.sum(Bm[nxs,nxs,:,:,:]*pcos[:,:,:,nxs,nxs],axis=3)
+    MmodB = np.sum(Am[nxs,nxs,:,:,:]*psin[:,:,:,nxs,nxs],axis=3)
     if SGData['SGGray']:
         MmodA = -np.sum(SGMT[nxs,:,nxs,:,:]*MmodA[:,:,:,nxs,:],axis=-1)*detSM[nxs,:,nxs,nxs]
@@ -1399 +1396 @@
         MmodA = np.sum(SGMT[nxs,:,nxs,:,:]*MmodA[:,:,:,nxs,:],axis=-1)*SGData['MagMom'][nxs,:,nxs,nxs]
         MmodB = np.sum(SGMT[nxs,:,nxs,:,:]*MmodB[:,:,:,nxs,:],axis=-1)*SGData['MagMom'][nxs,:,nxs,nxs]
-    Mmod = MmodA+MmodB
-    return Mmod,MmodA,MmodB    #Ntau,Nops,Natm,,Mxyz; sum,sin & cos parts
+    return MmodA,MmodB    #Ntau,Nops,Natm,,Mxyz; cos & sin parts; sum matches drwa
         
 def MagMod2(XYZ,modQ,MSSdata,SGData,SSGData):
@@ -1425 +1421 @@
     epsinv = Sinv[:,3,3]            #Nops
     kdr = np.inner(XYZ,modQ).T      #Nops,Natm
-#    phase = kdr+(epsinv*(np.inner(SGT[:,:3],modQ)-SGT[:,3]))[:,nxs]     #Nops,Natm
     
     phase = (np.sum(mst*(XYZ-SGT[nxs,:,:3]),axis=-1)).T+epsinv[:,nxs]*(kdr-SGT[:,nxs,3])
@@ -1431 +1426 @@
     psin = np.sin(twopi*phase)      #Nops,Natm
     pcos = np.cos(twopi*phase)
-    MmodA = np.sum(Am[nxs,:,:,:]*psin[:,:,nxs,nxs],axis=2)      #Nops,Natm,3
-    MmodB = np.sum(Bm[nxs,:,:,:]*pcos[:,:,nxs,nxs],axis=2)
+    MmodA = np.sum(Bm[nxs,:,:,:]*pcos[:,:,nxs,nxs],axis=2)
+    MmodB = np.sum(Am[nxs,:,:,:]*psin[:,:,nxs,nxs],axis=2)      #Nops,Natm,3
     MmodA = np.sum(SGMT[:,nxs,:,:]*MmodA[:,:,nxs,:],axis=-1)
     MmodB = np.sum(SGMT[:,nxs,:,:]*MmodB[:,:,nxs,:],axis=-1)
@@ -1442 +1437 @@
         MmodB = MmodB*SGData['MagMom'][:,nxs,nxs]
 #MmodA+MmodB matches drawn tau=0 atom moments
-    return MmodA,MmodB    #Nops,Natm,Mxyz; sin & cos parts
+    return MmodA,MmodB    #Nops,Natm,Mxyz; cos & sin parts
         
 def Modulation(H,HP,nWaves,Fmod,Xmod,Umod,glTau,glWt):

trunk/GSASIIstrMath.py

@@ -1510 +1510 @@
         
         mXYZ = np.array([[xyz[0] for xyz in list(G2spc.GenAtom(xyz,SGData,All=True,Move=True))] for xyz in (Xdata+dXdata).T])%1. #Natn,Nop,xyz
-        TmagA,TmagB = G2mth.MagMod2(mXYZ,modQ,MSSdata,SGData,SSGData)   #Nops,Natm,Mxyz-Tmag matches drawing moments
+#        TmagA,TmagB = G2mth.MagMod2(mXYZ,modQ,MSSdata,SGData,SSGData)   #Nops,Natm,Mxyz-TmagA+TmagB matches drawing moments @ tau=0.
+        MmodA,MmodB = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz sum matches drawing
         
         if not SGData['SGGray']:    #for fixed Mx,My,Mz
@@ -1606 +1607 @@
             M = np.array(np.abs(H[3]),dtype=np.int)-1
         
-            fam = .5*TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(TmagB*cosm[i,:,:,nxs]-    \
-                np.sign(H[3,i])*TmagA*sinm[i,:,:,nxs]),0.) for i in range(mRef)])+fam0          #Nref,Nops,Natm,Mxyz
+            fams = .5*TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(M[i]>=0,(MmodA*cosm[i,nxs,:,:,nxs]-    \
+                np.sign(H[3,i])*MmodB*sinm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Ntau,Nref,Nops,Natm,Mxyz
+                        
+            fbms = .5*TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(M[i]>=0,(MmodA*sinm[i,nxs,:,:,nxs]+    \
+                np.sign(H[3,i])*MmodB*cosm[i,nxs,:,:,nxs]),0.) for i in range(mRef)])          #Ntau,Nref,Nops,Natm,Mxyz
             
-            fbm = .5*TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(TmagB*sinm[i,:,:,nxs]+    \
-                np.sign(H[3,i])*TmagA*cosm[i,:,:,nxs]),0.) for i in range(mRef)])+fbm0
-                       
-            famq = np.sum(np.sum(fam,axis=-2),axis=-2)      #Nref,Mxyz; sum ops & atoms
-            fbmq = np.sum(np.sum(fbm,axis=-2),axis=-2)
+            if not SGData['SGGray']:
+                fams += fam0[:,nxs,:,:,:]
+                fbms += fbm0[:,nxs,:,:,:]
+                        
+            famqs = np.sum(np.sum(fams,axis=-2),axis=-2)      #Ntau,Nref,Mxyz; sum ops & atoms
+            fbmqs = np.sum(np.sum(fbms,axis=-2),axis=-2)
             
-            fas = np.sum(famq,axis=-1)**2-np.sum(eM.T*famq,axis=-1)**2      #mag intensity calc F^2-(e.F)^2
-            fbs = np.sum(fbmq,axis=-1)**2-np.sum(eM.T*fbmq,axis=-1)**2
+            fass = np.sum(famqs,axis=-1)**2-np.sum(eM.T[:,nxs,:]*famqs,axis=-1)**2      #mag intensity calc F^2-(e.F)^2
+            fbss = np.sum(fbmqs,axis=-1)**2-np.sum(eM.T[:,nxs,:]*fbmqs,axis=-1)**2
             
-#            refl.T[10] = np.where(H[3],fas+fbs,fas0+fbs0)
-#            refl.T[11] = np.where(H[3],atan2d(fbs,fas),atan2d(fbs0,fas0))
+            fas = np.sum(glWt*fass,axis=1)
+            fbs = np.sum(glWt*fbss,axis=1)
+            
             refl.T[10] = fas+fbs
             refl.T[11] = atan2d(fbs,fas)