Changeset 4182

Timestamp:

Oct 18, 2019 3:01:27 PM (4 years ago)

Author:

vondreele

Message:

mag. str. fctr. changes

Location:

trunk

Files:

• GSASIImath.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -1378 +1378 @@
     Sinv = np.vstack([Sinv for cen in SGData['SGCen']])
     SGT = np.vstack([SGT+cen for cen in SSGData['SSGCen']])%1.
+    if SGData['SGGray']:
+        SGMT = np.vstack((SGMT,SGMT))
+        Sinv =np.vstack((Sinv,Sinv))
+        SGT = np.vstack((SGT,SGT+.5))%1.
     detSM = nl.det(SGMT)
     mst = Sinv[:,3,:3]
@@ -1390 +1394 @@
     MmodA = np.sum(Am[nxs,nxs,:,:,:]*pcos[:,:,:,nxs,nxs],axis=3)    #cos term
     MmodB = np.sum(Bm[nxs,nxs,:,:,:]*psin[:,:,:,nxs,nxs],axis=3)    #sin term
-    if SGData['SGGray']:
-        MmodA = -np.sum(SGMT[nxs,:,nxs,:,:]*MmodA[:,:,:,nxs,:],axis=-1)*detSM[nxs,:,nxs,nxs]
-        MmodB = -np.sum(SGMT[nxs,:,nxs,:,:]*MmodB[:,:,:,nxs,:],axis=-1)*detSM[nxs,:,nxs,nxs]
-    else:
-        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]
+#    if SGData['SGGray']:
+#        MmodA = -np.sum(SGMT[nxs,:,nxs,:,:]*MmodA[:,:,:,nxs,:],axis=-1)*detSM[nxs,:,nxs,nxs]
+#        MmodB = -np.sum(SGMT[nxs,:,nxs,:,:]*MmodB[:,:,:,nxs,:],axis=-1)*detSM[nxs,:,nxs,nxs]
+#    else:
+    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]
     return MmodB,MmodA    #Ntau,Nops,Natm,,Mxyz; cos & sin parts; sum matches drawn atom moments
         

trunk/GSASIIstrMath.py

@@ -1489 +1489 @@
     Ncen = len(SGData['SGCen'])
     Nops = len(SGMT)*(1+SGData['SGInv'])
+    if SGData['SGGray']:
+        Nops *= 2
     SSGMT = np.array([ops[0].T for ops in SSGData['SSGOps']])
     SSGT = np.array([ops[1] for ops in SSGData['SSGOps']])
@@ -1510 +1512 @@
         
         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(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sim parts sum matches drawing
         Mmod = MmodA+MmodB
@@ -1636 +1640 @@
             fass = np.sum(facm**2,axis=-1)-eDotFa**2
             fbss = np.sum(fbcm**2,axis=-1)-eDotFb**2
-#do integration            
+#do integration
+            
             fas = np.sum(glWt*fass,axis=1)/2.
             fbs = np.sum(glWt*fbss,axis=1)/2.
             
+            if SGData['SGInv']:
+                fbs *= 4.
+                fas = 0.
+            
             refl.T[10] = fas+fbs   #Sum(fams**2,Mxyz) Re + Im
-            refl.T[11] = atan2d(fbs,fas) #- what is phase for mag refl?
+            refl.T[11] = atan2d(fbs,fas)
 
         else: