Changeset 4999

Timestamp:

Jul 22, 2021 2:09:36 PM (2 years ago)

Author:

vondreele

Message:

change incommensurate magneti str. fctr. equations
avoid search for modulation vector when no peaks were fitted.

Location:

trunk

Files:

• GSASIImath.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -1715 +1715 @@
     if nWaves[3]:
         tauM = np.arange(1.,nWaves[3]+1-nx)[:,nxs]*mglTau  #Mwaves x ngl
-        MmodA = Am[:,:,:,nxs]*np.sin(twopi*tauM[nxs,:,nxs,:]) #atoms X waves X 3 X ngl
+        MmodA = Am[:,:,:,nxs]*np.sin(twopi*tauM[nxs,:,nxs,:]) #atoms X waves X 3 X tau
         MmodB = Bm[:,:,:,nxs]*np.cos(twopi*tauM[nxs,:,nxs,:]) #ditto
         Mmod = np.sum(MmodA+MmodB,axis=1)
@@ -1744 +1744 @@
         Sinv = np.vstack((Sinv,Sinv))
         SGT = np.vstack((SGT,SGT+np.array([0.,0.,0.,.5])))%1.
-    mst = Sinv[:,3,:3]
     epsinv = Sinv[:,3,3]
+    mst = np.inner(Sinv[:,:3,:3],modQ)-epsinv[:,nxs]*modQ   #van Smaalen Eq. 3.3
     phi = np.inner(XYZ,modQ).T
     TA = np.sum(mst[nxs,:,:]*(XYZ-SGT[:,:3][nxs,:,:]),axis=-1).T
-    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs]-SGT[:,3][nxs,:,nxs]+phi[nxs,:,:])
+    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs]+phi[nxs,:,:])+SGT[:,3][nxs,:,nxs]
     psin = np.sin(twopi*phase)
     pcos = np.cos(twopi*phase)
@@ -1759 +1759 @@
     MmodAI = np.sum(SGMT[nxs,:,nxs,:,:]*MmodAI[:,:,:,nxs,:],axis=-1)
     MmodBI = np.sum(SGMT[nxs,:,nxs,:,:]*MmodBI[:,:,:,nxs,:],axis=-1)
-    return MmodAR,MmodBR,MmodAI,MmodBI    #Ntau,Nops,Natm,Mxyz; cos & sin parts; sum matches drawn atom moments
+    return MmodAR,MmodBR,MmodAI,MmodBI    #Ntau,Nops,Natm,Mxyz; cos & sin parts
         
 def Modulation(H,HP,nWaves,Fmod,Xmod,Umod,glTau,glWt):

trunk/GSASIIpwdGUI.py

@@ -4625 +4625 @@
         maxMH.Bind(wx.EVT_COMBOBOX, OnMaxMH)
         ssSizer.Add(maxMH,0,WACV)
-        findMV = wx.Button(G2frame.dataWindow,label="Find mod. vec.?")
-        findMV.Bind(wx.EVT_BUTTON,OnFindOneMV)
-        ssSizer.Add(findMV,0,WACV)
-        findallMV = wx.Button(G2frame.dataWindow,label="Try all?")
-        findallMV.Bind(wx.EVT_BUTTON,OnFindMV)
-        ssSizer.Add(findallMV,0,WACV)
+        if len(peaks[0]):
+            findMV = wx.Button(G2frame.dataWindow,label="Find mod. vec.?")
+            findMV.Bind(wx.EVT_BUTTON,OnFindOneMV)
+            ssSizer.Add(findMV,0,WACV)
+            findallMV = wx.Button(G2frame.dataWindow,label="Try all?")
+            findallMV.Bind(wx.EVT_BUTTON,OnFindMV)
+            ssSizer.Add(findallMV,0,WACV)
         mainSizer.Add(ssSizer,0)
 

trunk/GSASIIstrMath.py

@@ -1510 +1510 @@
         Nops *= 2
     SSGMT = np.array([ops[0].T for ops in SSGData['SSGOps']])
+    GamI = np.array([ops[0][3,3] for ops in SSGData['SSGOps']])
+    if SGData['SGInv']:
+        GamI = np.hstack((GamI,-GamI))
+    GamI = np.hstack([GamI for cen in SGData['SGCen']])
+    if SGData['SGGray']:
+        GamI = np.hstack((GamI,GamI))
     SSGT = np.array([ops[1] for ops in SSGData['SSGOps']])
     SSCen = SSGData['SSGCen']
@@ -1533 +1539 @@
 
         MmodAR,MmodBR,MmodAI,MmodBI = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sin parts sum matches drawing
+        MmodA = MmodAR+MmodBR
+        MmodB = MmodAI+MmodBI
         
         if not SGData['SGGray']:    #for fixed Mx,My,Mz
@@ -1619 +1627 @@
                 fbm0 = TMcorr[:,nxs,:,nxs]*GSdata[nxs,:,:,:]*sinm[:,:,:,nxs]
 #  calc mag. structure factors; Nref,Ntau,Nops,Natm,Mxyz                            
-            fams = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(
+            fams = TMcorr[:,nxs,nxs,:,nxs]*SGData['MagMom'][nxs,nxs,:,nxs,nxs]*np.array([np.where(H[3,i]!=0,(
                 (MmodAR+H[3,i]*MmodBR)*cosm[i,nxs,:,:,nxs]+    
-                (-MmodAI+H[3,i]*MmodBI)*sinm[i,nxs,:,:,nxs])*SGData['SpnFlp'][nxs,:,nxs,nxs],
+                GamI[nxs,:,nxs,nxs]*(-MmodAI+H[3,i]*MmodBI)*sinm[i,nxs,:,:,nxs]),
                 0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz
                         
-            fbms = TMcorr[:,nxs,nxs,:,nxs]*np.array([np.where(H[3,i]!=0,(
+            fbms = TMcorr[:,nxs,nxs,:,nxs]*SGData['MagMom'][nxs,nxs,:,nxs,nxs]*np.array([np.where(H[3,i]!=0,(
                 (MmodAR+H[3,i]*MmodBR)*sinm[i,nxs,:,:,nxs]+    
-                (-MmodAI+H[3,i]*MmodBI)*cosm[i,nxs,:,:,nxs])*SGData['SpnFlp'][nxs,:,nxs,nxs],
+                GamI[nxs,:,nxs,nxs]*(MmodAI-H[3,i]*MmodBI)*cosm[i,nxs,:,:,nxs]),
                 0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz