Changeset 4055

Timestamp:

Jul 7, 2019 5:14:44 PM (2 years ago)

Author:

vondreele

Message:

minor changes to incomm. mag. srt. fctr. stuff. Still wrong.

Location:

trunk

Files:

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

trunk/GSASIImath.py

@@ -1416 +1416 @@
     if SGData['SGInv']:
         SGMT = np.vstack((SGMT,-SGMT))
-        Sinv =np.vstack((Sinv,-Sinv))
+        Sinv = np.vstack((Sinv,-Sinv))
         SGT = np.vstack((SGT,-SGT))
     SGMT = np.vstack([SGMT for cen in SGData['SGCen']])     #Nops,3,3
     Sinv = np.vstack([Sinv for cen in SGData['SGCen']])     #Nops,4,4
     SGT = np.vstack([SGT+cen for cen in SSGData['SSGCen']])%1.
-    detSM = nl.det(SGMT)            #Nops
     epsinv = Sinv[:,3,3]            #Nops
     kdr = np.inner(XYZ,modQ).T      #Nops,Natm
-    phase = kdr+(epsinv*(np.inner(modQ,SGT[:,:3])-SGT[:,3]))[:,nxs]     #Nops,Natm
+    phase = kdr+(epsinv*(np.inner(SGT[:,:3],modQ)-SGT[:,3]))[:,nxs]     #Nops,Natm
     
     psin = np.sin(twopi*phase)      #Nops,Natm
@@ -1430 +1429 @@
     MmodB = np.sum(Bm[nxs,:,:,:]*pcos[:,:,nxs,nxs],axis=2)      #Nops,Natm,3
     MmodA = np.sum(Am[nxs,:,:,:]*psin[:,:,nxs,nxs],axis=2)
-#    if SGData['SGGray']:
-#        MmodA = -np.sum(SGMT[:,nxs,:,:]*MmodA[:,:,nxs,:],axis=-1)*detSM[:,nxs,nxs]*SGData['SpnFlp'][:,nxs,nxs]
-#        MmodB = -np.sum(SGMT[:,nxs,:,:]*MmodB[:,:,nxs,:],axis=-1)*detSM[:,nxs,nxs]*SGData['SpnFlp'][:,nxs,nxs]
-#    else:
     MmodA = np.sum(SGMT[:,nxs,:,:]*MmodA[:,:,nxs,:],axis=-1)*SGData['MagMom'][:,nxs,nxs]
     MmodB = np.sum(SGMT[:,nxs,:,:]*MmodB[:,:,nxs,:],axis=-1)*SGData['MagMom'][:,nxs,nxs]
-    Mmod = MmodA+MmodB
-    return Mmod,MmodA,MmodB    #Nops,Natm,,Mxyz; sum,sin & cos parts
+    return MmodA,MmodB    #Nops,Natm,,Mxyz; sin & cos 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
-        Tmag,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-Tmag matches drawing moments
         
         if not SGData['SGGray']:    #for fixed Mx,My,Mz
@@ -1614 +1614 @@
             fam = 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)])
+            
             fbm = 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)])