Changeset 4843 for trunk

Timestamp:

Mar 7, 2021 5:46:32 PM (2 years ago)

Author:

toby

Message:

fix Le Bail issues: LB before refinement; bug for combined fits; LeBail? -> Le Bail

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (5 diffs)
• GSASIIddataGUI.py (modified) (3 diffs)
• GSASIIstrMain.py (modified) (3 diffs)

trunk/GSASIIdataGUI.py

@@ -760 +760 @@
         self.Refine.append(item)
         self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId())
-        item = parent.Append(wx.ID_ANY,'&LeBail fit\tCTRL+B','Fit LeBail intensities only')
+        item = parent.Append(wx.ID_ANY,'&Le Bail fit\tCTRL+B','Fit Le Bail intensities only')
         item.Enable(state)
         self.Refine.append(item)
@@ -802 +802 @@
             
         for item in self.Refine:
-            if 'LeBail' in item.GetItemLabel():
+            if 'Le Bail' in item.GetItemLabel():
                 if seqSetting: item.Enable(False)
             elif seqSetting:
@@ -5260 +5260 @@
         item = GetGPXtreeItemId(self,self.root,'Covariance')
         covData = self.GPXtree.GetItemPyData(item)
-        GOF0 = covData['Rvals']['GOF']
+        try:
+            rChi2initial = '{:.3f}'.format(covData['Rvals']['GOF']**2)
+        except:
+            rChi2initial = '?'
         
         dlg = wx.ProgressDialog('Residual','All data Rw =',101.0, 
@@ -5283 +5286 @@
         if OK:
             text = ''
-            rtext = 'LeBail+only fit done. '
+            rtext = 'Le Bail-only fit done. '
             Rwp = Rvals.get('Rwp','?')
             if 'GOF' in Rvals:
-                txt = 'Final Reduced Chi^2: {:.3f} (before ref: {:.3f})\n'.format(
-                    Rvals['GOF']**2,GOF0**2)
+                txt = 'Final Reduced Chi^2: {:.3f} (before ref: {})\n'.format(
+                    Rvals['GOF']**2,rChi2initial)
                 text += txt
                 rtext += txt
             text += '\nLoad new result?'
-            dlg2 = wx.MessageDialog(self,text,'LeBail fit: Rwp={:.3f}'
+            dlg2 = wx.MessageDialog(self,text,'Le Bail fit: Rwp={:.3f}'
                                             .format(Rwp),wx.OK|wx.CANCEL)
             dlg2.CenterOnParent()
@@ -5303 +5306 @@
                 dlg2.Destroy()
         else:
-            self.ErrorDialog('LeBail error',Rvals['msg'])
+            self.ErrorDialog('Le Bail error',Rvals['msg'])
             
     def reloadFromGPX(self,rtext=None):

trunk/GSASIIddataGUI.py

@@ -842 +842 @@
             if not UseList[G2frame.hist]['LeBail']:
                 UseList[G2frame.hist]['newLeBail'] = True
-                Obj.SetLabel('Do new LeBail extraction?')
+                Obj.SetLabel('Do new Le Bail extraction?')
             UseList[G2frame.hist]['LeBail'] = Obj.GetValue()
 
@@ -909 +909 @@
         useBox.Add(useData,0,WACV)
         if not generalData['doPawley'] and 'PWDR' in G2frame.hist[:4]:
-            lbLabel = 'Redo LeBail extraction?   '
+            lbLabel = 'Redo Le Bail extraction?   '
             if UseList[G2frame.hist]['newLeBail']:
-                lbLabel = 'Do new LeBail extraction?'
+                lbLabel = 'Do new Le Bail extraction?'
             lebail = wx.CheckBox(DData,wx.ID_ANY,label=lbLabel)
             lebail.Bind(wx.EVT_CHECKBOX, OnLeBail)
@@ -917 +917 @@
             useBox.Add(lebail,0,WACV)
             if UseList[G2frame.hist]['LeBail']:
-                G2frame.SetStatusText('To reset LeBail, cycle LeBail check box.',1)
+                G2frame.SetStatusText('To reset Le Bail, cycle Le Bail check box.',1)
         bottomSizer.Add(useBox,0,wx.TOP|wx.BOTTOM|wx.LEFT,5)
         if G2frame.testSeqRefineMode():

trunk/GSASIIstrMain.py

@@ -299 +299 @@
     if IfOK:
         if CheckLeBail(Phases):   # only needed for LeBail extraction
-            G2stMth.errRefine(values,[Histograms,Phases,restraintDict,rigidbodyDict],
-                                parmDict,varyList,calcControls,pawleyLookup,dlg)
-
+            G2stMth.errRefine([],[Histograms,Phases,restraintDict,rigidbodyDict],
+                                parmDict,[],calcControls,pawleyLookup,dlg)
         G2stMth.GetFobsSq(Histograms,Phases,parmDict,calcControls)
     if chisq0 is not None:
@@ -562 +561 @@
     parmDict.update(histDict)
     G2stIO.GetFprime(calcControls,Histograms)
-    parmFrozenList = Controls['parmFrozen']['FrozenList']
     try:
         for i in range(cycles):
@@ -580 +578 @@
                        'freshCOV':True}
         
-        G2stIO.SetUsedHistogramsAndPhases(GPXfile,Histograms,Phases,rigidbodyDict,covData,parmFrozenList,True)
+        G2stIO.SetUsedHistogramsAndPhases(GPXfile,Histograms,Phases,rigidbodyDict,covData,[],True)
         G2fil.G2Print (' ***** LeBail fit completed *****')
         return True,Rvals