Changeset 3851

Timestamp:

Mar 13, 2019 4:58:05 PM (3 years ago)

Author:

vondreele

Message:

incommensurate mag. str. fctr. agaiin - now close

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -1357 +1357 @@
 
 def MagMod(XYZ,modQ,MSSdata):
-    Am = np.array(MSSdata[:3]).T   #atoms x waves x sin pos mods
-    Bm = np.array(MSSdata[3:]).T   #...cos pos mods
+    Bm = np.array(MSSdata[:3]).T   #atoms x waves x sin pos mods
+    Am = np.array(MSSdata[3:]).T   #...cos pos mods
     nWaves = Am.shape[1]
-    MmodA = 0.
-    MmodB = 0.
+    MmodA = 0; MmodB = 0
     if nWaves:
         modind = np.arange(nWaves)+1.
-        phase = twopi*XYZ[:,:,nxs,:]*modind[nxs,nxs,:,nxs]*modQ[nxs,nxs,nxs,:]
-        MmodA = np.sum(Bm[:,nxs,:,:]*np.cos(phase),axis=2) #natm,Nops,Mxyz
-        MmodB = np.sum(Am[:,nxs,:,:]*np.sin(phase),axis=2)
-    return np.swapaxes(MmodA,0,1),np.swapaxes(MmodB,0,1)    #Nops,Natm,Mxyz
+        phase = np.sum(twopi*XYZ[:,:,nxs,:]*modind[nxs,nxs,:,nxs]*modQ[nxs,nxs,nxs,:],axis=-1)
+        phase = np.swapaxes(phase,0,1)  #Nops,Natm,Nwave
+        MmodA = Am[nxs,:,:,:]*np.cos(phase[:,:,:,nxs])-Bm[nxs,:,:,:]*np.sin(phase[:,:,:,nxs])
+        MmodB = Am[nxs,:,:,:]*np.sin(phase[:,:,:,nxs])+Bm[nxs,:,:,:]*np.cos(phase[:,:,:,nxs])
+    return MmodA,MmodB    #cos & sin Nops,Natm,Nwaves,Mxyz
         
 def Modulation(H,HP,nWaves,Fmod,Xmod,Umod,glTau,glWt):

trunk/GSASIIstrMath.py

@@ -1518 +1518 @@
         
         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
-#        MmodA,MmodB = G2mth.MagMod(mXYZ,modQ,MSSdata)   #Re cos/Im sin,Nops,Natm,Mxyz
-#        MmodA = np.inner(MmodA,uAmat.T)*SGData['SpnFlp']                   #make cartesian
-#        MmodB = np.inner(MmodB,uAmat.T)*SGData['SpnFlp']
-        MmodA = np.array(MSSdata[3:]).T         #cos Natm,Nwave,Mxyz
-        MmodB = np.array(MSSdata[:3]).T         #sin 
+        MmodA,MmodB = G2mth.MagMod(mXYZ,modQ,MSSdata)   #Re cos/Im sin,Nops,Natm,Nwaves,Mxyz
+        MmodA = np.inner(MmodA,uAmat.T)         #*(SGData['MagMom']/SGData['SpnFlp'])[:,nxs,nxs,nxs]   #make cartesian * apply det(ops)
+        MmodB = np.inner(MmodB,uAmat.T)         #*(SGData['MagMom']/SGData['SpnFlp'])[:,nxs,nxs,nxs]
         
-
     FF = np.zeros(len(Tdata))
     if 'NC' in calcControls[hfx+'histType']:
@@ -1611 +1608 @@
 #for modulated moments --> m != 0 reflections
             M = np.array(np.abs(H[3]),dtype=np.int)-1
-            fam = TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(MmodA[nxs,:,M[i],:]*cosm[i,:,:,nxs]-np.sign(H[3])[i,nxs,nxs,nxs]*MmodB[nxs,:,M[i],:]*sinm[i,:,:,nxs]),0.) for i in range(mRef)])
-            fbm = TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(MmodA[nxs,:,M[i],:]*sinm[i,:,:,nxs]+np.sign(H[3])[i,nxs,nxs,nxs]*MmodB[nxs,:,M[i],:]*cosm[i,:,:,nxs]),0.) for i in range(mRef)])
+            fam = TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(MmodA[:,:,M[i],:]*cosm[i,:,:,nxs]-np.sign(H[3])[i,nxs,nxs,nxs]*MmodB[:,:,M[i],:]*sinm[i,:,:,nxs]),0.) for i in range(mRef)])
+            fbm = TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(MmodA[:,:,M[i],:]*sinm[i,:,:,nxs]+np.sign(H[3])[i,nxs,nxs,nxs]*MmodB[:,:,M[i],:]*cosm[i,:,:,nxs]),0.) for i in range(mRef)])
                        
-            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)
+            famq = np.sum(np.sum(fam/2.,axis=-2),axis=-2)      #Nref,Mxyz; sum ops & atoms
+            fbmq = np.sum(np.sum(fbm/2.,axis=-2),axis=-2)
             
             fas = np.sum(famq,axis=-1)**2-np.sum(HM.T*famq,axis=-1)**2      #mag intensity calc F^2-(e.F)^2