Changeset 3224

Timestamp:

Jan 14, 2018 3:58:51 PM (6 years ago)

Author:

vondreele

Message:

fix phase offset in modulations
mark places to fix mag structure factor calc & derivs.
fix mag phase import from GSAS EXP files

Location:

trunk

Files:

• GSASIIspc.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (4 diffs)
• imports/G2phase.py (modified) (3 diffs)

trunk/GSASIIspc.py

@@ -2115 +2115 @@
     
 def getTauT(tau,sop,ssop,XYZ,wave=np.zeros(3)):
-    phase = 4.*np.pi*np.sum(XYZ*wave)
+    phase = np.sum(XYZ*wave)
     ssopinv = nl.inv(ssop[0])
     mst = ssopinv[3][:3]

trunk/GSASIIstrMath.py

@@ -684 +684 @@
     if not Xdata.size:          #no atoms in phase!
         return
-    if parmDict[pfx+'isMag']:
+    if parmDict[pfx+'isMag']:       #TODO: fix the math - mag moments now along crystal axes
         Mag = np.sqrt(np.sum(Gdata**2,axis=0))      #magnitude of moments for uniq atoms
         Gdata = np.where(Mag>0.,Gdata/Mag,0.)       #normalze mag. moments
@@ -692 +692 @@
             Gdata = np.hstack((Gdata,-Gdata))       #inversion if any
         Gdata = np.hstack([Gdata for icen in range(Ncen)])        #dup over cell centering
-#        GSASIIpath.IPyBreak()
         Gdata = SGData['MagMom'][nxs,:,nxs]*Gdata   #flip vectors according to spin flip * det(opM)
         Gdata = np.inner(Amat,Gdata.T)              #convert back to cart. space MXYZ, Natoms, NOps*Inv*Ncen
@@ -761 +760 @@
         Tindx = np.array([refDict['FF']['El'].index(El) for El in Tdata])
         FF = np.repeat(refDict['FF']['FF'][iBeg:iFin].T[Tindx].T,len(SGT)*len(TwinLaw),axis=0)
-        if 'N' in calcControls[hfx+'histType'] and parmDict[pfx+'isMag']:
+        if 'N' in calcControls[hfx+'histType'] and parmDict[pfx+'isMag']:       #TODO: math here??
             MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
             TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Fdata*Mdata*MF/(2*Nops)     #Nref,Natm
@@ -990 +989 @@
     :returns: dict dFdvDict: dictionary of derivatives
     '''
+    #TODO: fix mag math - moments parallel to crystal axes
     ast = np.sqrt(np.diag(G))
     Mast = twopisq*np.multiply.outer(ast,ast)

trunk/imports/G2phase.py

@@ -239 +239 @@
             Ptype = 'nuclear'
         elif NPhas[result] in ['2','3']:
-            Ptype = 'nuclear'
-#            Ptype = 'magnetic'
-#            MagDmin = 1.0
+            Ptype = 'magnetic'
+            MagDmin = 1.0
         elif NPhas[result] == '4':
             Ptype = 'macromolecular'
@@ -266 +265 @@
                 SpnFlp = np.where(SpnFlp==0,1,SpnFlp)
                 if SGData['SpGrp'][0] in ['A','B','C','I','R','F']:
-                    SpnFlp += [1,1,1,1]
+                    SpnFlp = list(SpnFlp)+[1,1,1,1]
             elif 'MXDSTR' in key:
                 MagDmin = float(EXPphase[key][:10])               
@@ -317 +316 @@
                         mag = np.sqrt(np.sum(mom**2))
                         mom = np.inner(Bmat,mom)*mag
-                        print (mom,mag)
                         Atoms[-1] = Atom[:7]+list(mom)+Atom[7:]
         elif Ptype == 'macromolecular':