Changeset 2491

Timestamp:

Oct 13, 2016 10:34:04 AM (7 years ago)

Author:

vondreele

Message:

fix bug for call to GetPhaseData? in export phase
put in stub for making magnetic phase - nuclear phase constraints
fix problem viewing reflection list with a missing phase - happens if a renamed phase is deleted
fix issues with mag structure factor calcs.

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIIO.py (modified) (1 diff)
• GSASIIconstrGUI.py (modified) (1 diff)
• GSASIIgrid.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASII.py

@@ -3008 +3008 @@
                                     if item in refList:
                                         del(refList[item])
-                            self.PatternTree.SetItemPyData(Id,refList)
+#                            self.PatternTree.SetItemPyData(Id,refList)
                         elif 'HKLF' in name:
                             data = self.PatternTree.GetItemPyData(item)
                             data[0] = {}
-                            self.PatternTree.SetItemPyData(item,data)
+#                            self.PatternTree.SetItemPyData(item,data)
                             
                         item, cookie = self.PatternTree.GetNextChild(self.root, cookie)

trunk/GSASIIIO.py

@@ -1987 +1987 @@
         self.parmDict.update(rbDict)
         rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
-        Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,maxSSwave =  G2stIO.GetPhaseData(
+        Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave =  G2stIO.GetPhaseData(
             Phases,RestraintDict=None,rbIds=rbIds,Print=False)
         self.parmDict.update(phaseDict)

trunk/GSASIIconstrGUI.py

@@ -1168 +1168 @@
     elif warnmsg:
         print 'Unexpected contraint warning:\n',warnmsg
+
+################################################################################
+#### Make nuclear-magnetic phase constraints - called by OnTransform in G2phsGUI
+################################################################################        
+        
+def MagConstraints(G2frame,oldPhase,newPhase,Trans,Vec):
+    print 'make nuclear-magnetic phase constraints here'
         
 ################################################################################

trunk/GSASIIgrid.py

@@ -531 +531 @@
         self.Common = 'abc'
         self.ifMag = False
+        self.ifConstr = True
         self.Draw()
 
@@ -623 +624 @@
         def OnMag(event):
             self.ifMag = mag.GetValue()
+            
+        def OnConstr(event):
+            self.ifConstr = constr.GetValue()
 
         self.panel.Destroy()
@@ -686 +690 @@
             mainSizer.Add(wx.StaticText(self.panel, \
                 label=' NB: Nonmagnetic atoms will be deleted from new phase'),0,WACV)
+            constr = wx.CheckBox(self.panel,label=' Make constraints between phases?')
+            constr.SetValue(self.ifConstr)
+            constr.Bind(wx.EVT_CHECKBOX,OnConstr)
+            mainSizer.Add(constr,0,WACV)
 
         TestBtn = wx.Button(self.panel,-1,"Test")
@@ -710 +718 @@
         self.Phase['General']['Name'] += ' %s'%(self.Common)
         self.Phase['General']['Cell'][1:] = G2lat.TransformCell(self.oldCell[:6],self.Trans)            
-        return self.Phase,self.Trans,self.Vec,self.ifMag
+        return self.Phase,self.Trans,self.Vec,self.ifMag,self.ifConstr
 
     def OnOk(self,event):

trunk/GSASIIphsGUI.py

@@ -50 +50 @@
 import GSASIIobj as G2obj
 import GSASIIctrls as G2G
+import GSASIIconstrGUI as G2cnstG
 import atmdata
 import numpy as np
@@ -1383 +1384 @@
         try:
             if dlg.ShowModal() == wx.ID_OK:
-                newPhase,Trans,Vec,ifMag = dlg.GetSelection()
+                newPhase,Trans,Vec,ifMag,ifConstr = dlg.GetSelection()
             else:
                 return
@@ -1405 +1406 @@
             G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases'),text=phaseName)
         G2frame.PatternTree.SetItemPyData(sub,newPhase)
+        if ifMag and ifConstr:
+            G2cnstG.MagConstraints(G2frame,data,newPhase,Trans,Vec)     #data is old phase
         G2gd.MovePatternTreeToGrid(G2frame,sub) #bring up new phase General tab
         # if nuc - mag transformtion: make constraints here? Needed for Type 4 magnetics

trunk/GSASIIpwdGUI.py

@@ -3396 +3396 @@
             pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases')
             phaseId =  G2gd.GetPatternTreeItemId(G2frame,pId,phaseName)
+            if not phaseId:         #phase deleted 
+                return None
             General = G2frame.PatternTree.GetItemPyData(phaseId)['General']
             Super = General.get('Super',0)
@@ -3490 +3492 @@
         if G2frame.refTable[phaseName].GetTable() is None:
             PeakTable = MakeReflectionTable(phaseName)
+            if PeakTable == None:
+                return
             G2frame.refTable[phaseName].SetTable(PeakTable, True)
             G2frame.refTable[phaseName].EnableEditing(False)

trunk/GSASIIstrMath.py

@@ -694 +694 @@
         if SGData['SGInv']:
             Gdata = np.hstack((Gdata,-Gdata))       #inversion if any
-            Nops *= 2
         Gdata = np.repeat(Gdata,Ncen,axis=1)        #dup over cell centering
         Gdata = SGData['MagMom'][nxs,:,nxs]*Gdata   #flip vectors according to spin flip
@@ -769 +768 @@
         if 'N' in calcControls[hfx+'histType'] and parmDict[pfx+'isMag']:
             MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
-#            TMcorr = 0.5*0.539*Tcorr[:,0,:]*MF*len(SGMT)/Mdata     #Nref,Natm
-            TMcorr = 0.539*Tcorr[:,0,:]*MF/Nops     #Nref,Natm
+            TMcorr = 0.5*0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*MF/(Nops*Ncen)     #Nref,Natm
             if SGData['SGInv']:
                 mphase = np.hstack((phase,-phase))
+                TMcorr = TMcorr/2.
             else:
                 mphase = phase