Changeset 2732

Timestamp:

Mar 1, 2017 4:02:01 PM (6 years ago)

Author:

vondreele

Message:

finish up LeBail? extraction option

Location:

trunk

Files:

• GSASIIddataGUI.py (modified) (4 diffs)
• GSASIIstrIO.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (6 diffs)

trunk/GSASIIddataGUI.py

@@ -819 +819 @@
         def OnLeBail(event):
             Obj = event.GetEventObject()
+            if not UseList[G2frame.hist]['LeBail']:
+                UseList[G2frame.hist]['newLeBail'] = True
+            else:
+                UseList[G2frame.hist]['newLeBail'] = False
             UseList[G2frame.hist]['LeBail'] = Obj.GetValue()
 
@@ -859 +863 @@
         if 'LeBail' not in UseList[G2frame.hist]:
             UseList[G2frame.hist]['LeBail'] = False
+        if 'newLeBail' not in UseList[G2frame.hist]:
+            UseList[G2frame.hist]['newLeBail'] = True
         if 'Babinet' not in UseList[G2frame.hist]:
             UseList[G2frame.hist]['Babinet'] = {'BabA':[0.0,False],'BabU':[0.0,False]}
@@ -872 +878 @@
             lebail.SetValue(UseList[G2frame.hist]['LeBail'])
             useBox.Add(lebail,0,WACV)
+            if UseList[G2frame.hist]['LeBail']:
+                G2frame.dataFrame.SetStatusText('To reset LeBail, cycle LeBail check box.')
         bottomSizer.Add(useBox,0,WACV|wx.TOP|wx.BOTTOM|wx.LEFT,5)
         
@@ -980 +988 @@
         if name in UseList:
             useList.append(name)
+    if not G2frame.dataFrame.GetStatusBar():
+        G2frame.dataFrame.CreateStatusBar()
     mainSizer = wx.BoxSizer(wx.VERTICAL)
     mainSizer.Add(wx.StaticText(DData,wx.ID_ANY,' Histogram data for '+PhaseName+':'),0,WACV|wx.LEFT,5)

trunk/GSASIIstrIO.py

@@ -2236 +2236 @@
                 if Phases[phase]['General']['doPawley']:
                     hapDict[pfx+'LeBail'] = False           #Pawley supercedes LeBail
+                    hapDict[pfx+'newLeBail'] = True
                     Tmin = G2lat.Dsp2pos(inst,dmin)
                     if 'C' in inst['Type'][1]:
@@ -2243 +2244 @@
                 else:
                     hapDict[pfx+'LeBail'] = hapData.get('LeBail',False)
+                    hapDict[pfx+'newLeBail'] = hapData.get('newLeBail',True)
                 if Phases[phase]['General']['Type'] == 'magnetic':
                     dmin = max(dmin,Phases[phase]['General']['MagDmin'])
@@ -2333 +2335 @@
                         if hapData['Babinet']['BabA'][0]:
                             PrintBabinet(hapData['Babinet'])                        
-                if resetRefList and not hapDict[pfx+'LeBail']:
+                if resetRefList and hapDict[pfx+'newLeBail']:
+                    if hapData.get('LeBail',False):
+                        hapData['newLeBail'] = False
                     refList = []
                     Uniq = []

trunk/GSASIIstrMath.py

@@ -3079 +3079 @@
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
         Vst = np.sqrt(nl.det(G))    #V*
-        if not Phase['General'].get('doPawley'):    # and not parmDict[phfx+'LeBail'] and len(refDict['FF']):
+        if not Phase['General'].get('doPawley') and not parmDict[phfx+'LeBail']:
             if im:
                 SStructureFactor(refDict,G,hfx,pfx,SGData,SSGData,calcControls,parmDict)
@@ -3254 +3254 @@
         G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
-        if not Phase['General'].get('doPawley'):    #  and not parmDict[phfx+'LeBail'] and len(refDict['FF']):
+        if not Phase['General'].get('doPawley') and not parmDict[phfx+'LeBail']:
             if im:
                 dFdvDict = SStructureFactorDerv(refDict,im,G,hfx,pfx,SGData,SSGData,calcControls,parmDict)
@@ -3449 +3449 @@
                         if Ka2 and iFin2-iBeg2:
                             depDerivDict[phfx+name][iBeg2:iFin2] += parmDict[phfx+'Scale']*dFdvDict[phfx+name][iref]*dervDict2['int']/refl[9+im]                  
-            if not Phase['General'].get('doPawley')  and not parmDict[phfx+'LeBail'] and len(refDict['FF']):
+            if not Phase['General'].get('doPawley') and not parmDict[phfx+'LeBail']:
                 #do atom derivatives -  for RB,F,X & U so far - how do I scale mixed phase constraints?
                 corr = 0.
@@ -3637 +3637 @@
             dMdv = np.sqrt(wtFactor)*dMdvh
             
+    GetFobsSq(Histograms,Phases,parmDict,calcControls)
     pNames,pVals,pWt,pWsum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
     if np.any(pVals):
@@ -3713 +3714 @@
         else:
             continue        #skip non-histogram entries
+    GetFobsSq(Histograms,Phases,parmDict,calcControls)
     pNames,pVals,pWt,pWsum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
     if np.any(pVals):
@@ -3926 +3928 @@
             M = np.concatenate((M,wtFactor*df))
 # end of HKLF processing
+    GetFobsSq(Histograms,Phases,parmDict,calcControls)
     Histograms['sumwYo'] = SumwYo
     Histograms['Nobs'] = Nobs