Changeset 3853

Timestamp:

Mar 15, 2019 8:37:20 AM (3 years ago)

Author:

vondreele

Message:

incomm.mag. mods

Location:

trunk

Files:

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

trunk/GSASIImath.py

@@ -1356 +1356 @@
     return ngl,nWaves,Fmod,Xmod,Umod,Mmod,glTau,glWt
 
-def MagMod(XYZ,modQ,MSSdata):
+def MagMod(XYZ,modQ,MSSdata,SSGData):
     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
+    nCen = len(SSGData['SSGCen'])
+    nEqv = XYZ.shape[1]         #full no. of equivalent pos incl centering
+    mEqv = nEqv//nCen           #no. operators not with centering; includes inversion
     if nWaves:
         modind = np.arange(nWaves)+1.
         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
+        if nCen > 0:
+            phshp = phase.shape
+            phase = np.reshape(phase,(nCen,mEqv,phshp[1],-1))
+            for ic,cen in enumerate(SSGData['SSGCen']):
+                phase[ic] += twopi*cen[3]/2.
+            phase = np.reshape(phase,phshp)                
         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])

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,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]
+        MmodA,MmodB = G2mth.MagMod(mXYZ,modQ,MSSdata,SSGData)   #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))