Changeset 4138

Timestamp:

Sep 5, 2019 4:08:51 PM (4 years ago)

Author:

vondreele

Message:

comment out unused MagMod2 (no tau variation)
SGGray distinction in incomm. Mag. Str Fctr. - still not there!

Location:

trunk

Files:

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

trunk/GSASIImath.py

@@ -1396 +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]
-    return MmodA,MmodB    #Ntau,Nops,Natm,,Mxyz; cos & sin parts; sum matches drwa
+    return MmodA,MmodB    #Ntau,Nops,Natm,,Mxyz; cos & sin parts; sum matches drawn atom moments
         
-def MagMod2(XYZ,modQ,MSSdata,SGData,SSGData):
-    '''
-    this needs to make magnetic moment modulations & magnitudes
-    '''
-    Am = np.array(MSSdata[:3]).T   #atoms x waves x sin mag mods
-    Bm = np.array(MSSdata[3:]).T  #...cos mag mods
-    nWaves = Am.shape[1]
-    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']])
-    SGT = np.array([ops[1] for ops in SSGData['SSGOps']])
-    if SGData['SGInv']:
-        SGMT = np.vstack((SGMT,-SGMT))
-        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)
-    mst = Sinv[:,3,:3]
-    epsinv = Sinv[:,3,3]            #Nops
-    kdr = np.inner(XYZ,modQ).T      #Nops,Natm
-    
-    phase = (np.sum(mst*(XYZ-SGT[nxs,:,:3]),axis=-1)).T+epsinv[:,nxs]*(kdr-SGT[:,nxs,3])
-    
-    psin = np.sin(twopi*phase)      #Nops,Natm
-    pcos = np.cos(twopi*phase)
-    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)
-    if SGData['SGGray']:
-        MmodA = -MmodA*detSM[:,nxs,nxs]
-        MmodB = -MmodB*detSM[:,nxs,nxs]
-    else:        
-        MmodA = MmodA*SGData['MagMom'][:,nxs,nxs]
-        MmodB = MmodB*SGData['MagMom'][:,nxs,nxs]
-#MmodA+MmodB matches drawn tau=0 atom moments
-    return MmodA,MmodB    #Nops,Natm,Mxyz; cos & sin parts
-        
+#def MagMod2(XYZ,modQ,MSSdata,SGData,SSGData):
+#    '''
+#    this needs to make magnetic moment modulations & magnitudes
+#    '''
+#    Am = np.array(MSSdata[:3]).T   #atoms x waves x sin mag mods
+#    Bm = np.array(MSSdata[3:]).T  #...cos mag mods
+#    nWaves = Am.shape[1]
+#    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']])
+#    SGT = np.array([ops[1] for ops in SSGData['SSGOps']])
+#    if SGData['SGInv']:
+#        SGMT = np.vstack((SGMT,-SGMT))
+#        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)
+#    mst = Sinv[:,3,:3]
+#    epsinv = Sinv[:,3,3]            #Nops
+#    kdr = np.inner(XYZ,modQ).T      #Nops,Natm
+#    
+#    phase = (np.sum(mst*(XYZ-SGT[nxs,:,:3]),axis=-1)).T+epsinv[:,nxs]*(kdr-SGT[:,nxs,3])
+#    
+#    psin = np.sin(twopi*phase)      #Nops,Natm
+#    pcos = np.cos(twopi*phase)
+#    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)
+#    if SGData['SGGray']:
+#        MmodA = -MmodA*detSM[:,nxs,nxs]
+#        MmodB = -MmodB*detSM[:,nxs,nxs]
+#    else:        
+#        MmodA = MmodA*SGData['MagMom'][:,nxs,nxs]
+#        MmodB = MmodB*SGData['MagMom'][:,nxs,nxs]
+##MmodA+MmodB matches drawn tau=0 atom moments
+#    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-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
-#            Mmod += Gdata.T[:,nxs,:]
             GSdata = np.inner(Gdata.T,np.swapaxes(SGMT,1,2))  #apply sym. ops.--> Natm,Nops,Nxyz
             if SGData['SGInv'] and not SGData['SGFixed']:   #inversion if any
@@ -1613 +1611 @@
             
             if not SGData['SGGray']:
+                fams *= 0.5
+                fbms *= 0.5
                 fams += fam0[:,nxs,:,:,:]
                 fbms += fbm0[:,nxs,:,:,:]