Changeset 1837

Timestamp:

May 5, 2015 4:28:26 PM (9 years ago)

Author:

vondreele

Message:

fix Mass problem on 1st LS if General not visited after atoms added
add (hidden for now) penalty option for texture refinement

Location:

trunk

Files:

• GSASIIIO.py (modified) (1 diff)
• GSASIIddataGUI.py (modified) (1 diff)
• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (5 diffs)

trunk/GSASIIIO.py

@@ -1255 +1255 @@
                 'PFhkl':[0,0,1],
                 'PFxyz':[0,0,1],
-                'PlotType':'Pole figure'}},
+                'PlotType':'Pole figure',
+                'Penalty':[['',],0.1,False,1.0]}},
         'Atoms':[],
         'Drawing':{},

trunk/GSASIIddataGUI.py

@@ -916 +916 @@
     if DData.GetSizer():
         DData.GetSizer().Clear(True)
+    useList = []
+    for name in keyList:
+        if name in UseList:
+            useList.append(name)
     mainSizer = wx.BoxSizer(wx.VERTICAL)
     mainSizer.Add(wx.StaticText(DData,wx.ID_ANY,' Histogram data for '+PhaseName+':'),0,WACV)
     if G2frame.hist != '':
-        useList = UseList.keys()
         topSizer = wx.FlexGridSizer(1,2,5,5)
         select = wx.ListBox(DData,choices=useList,style=wx.LB_SINGLE,size=(-1,120))

trunk/GSASIImath.py

@@ -1745 +1745 @@
             break
     
-#    for hist in keyList:
-#        print ' Texture corrections for '+hist
-#        for ref in refData[hist]:
-#            print ' %d %d %d %.3f %.3f'%(int(ref[0]),int(ref[1]),int(ref[2]),ref[5],ref[6])
     if ncyc:
         for parm in parmDict:

trunk/GSASIIphsGUI.py

@@ -216 +216 @@
         generalData['F000X'] = F000X
         generalData['F000N'] = F000N
+        generalData['Mass'] = G2mth.getMass(generalData)
        
 
@@ -3614 +3615 @@
             wx.CallAfter(G2plt.PlotTexture,G2frame,data)
 
+        def SHPenalty(Penalty):
+            
+            def OnHKLList(event):
+                dlg = G2G.G2MultiChoiceDialog(G2frame, 'Select penalty hkls',
+                    'Penalty hkls',hkls,filterBox=False)
+                try:
+                    if dlg.ShowModal() == wx.ID_OK:
+                        Penalty[0] = [hkls[i] for i in dlg.GetSelections()]
+                        if not Penalty[0]:
+                            Penalty[0] = ['',]
+                    else:
+                        return
+                finally:
+                    dlg.Destroy()
+                wx.CallLater(100,UpdateTexture)
+                
+            def OnshToler(event):
+                try:
+                    value = float(shToler.GetValue())
+                    Penalty[1] = value
+                except ValueError:
+                    pass
+                shToler.SetValue('%.2f'%(Penalty[1]))
+            
+            A = G2lat.cell2A(generalData['Cell'][1:7])
+            hkls = G2lat.GenPfHKLs(10,SGData,A)    
+            shPenalty = wx.BoxSizer(wx.HORIZONTAL)
+            shPenalty.Add(wx.StaticText(Texture,wx.ID_ANY,' Negative MRD penalty list: '),0,WACV)
+            shPenalty.Add(wx.ComboBox(Texture,value=Penalty[0][0],choices=Penalty[0],
+                style=wx.CB_DROPDOWN),0,WACV)
+            hklList = wx.Button(Texture,label='Select penalty hkls')
+            hklList.Bind(wx.EVT_BUTTON,OnHKLList)
+            shPenalty.Add(hklList,0,WACV)
+            shPenalty.Add(wx.StaticText(Texture,wx.ID_ANY,' Zero MRD tolerance: '),0,WACV)
+            shToler = wx.TextCtrl(Texture,wx.ID_ANY,'%.2f'%(Penalty[1]),style=wx.TE_PROCESS_ENTER)
+            shToler.Bind(wx.EVT_TEXT_ENTER,OnshToler)
+            shToler.Bind(wx.EVT_KILL_FOCUS,OnshToler)
+            shPenalty.Add(shToler,0,WACV)
+            return shPenalty    
+        
         # UpdateTexture executable starts here
         #Texture.DestroyChildren() # bad, deletes scrollbars on Mac!
@@ -3634 +3675 @@
         except KeyError:
             textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
+        if 'Penalty' not in textureData:
+            textureData['Penalty'] = [['',],0.1,False,1.0]
         shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
         SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
@@ -3736 +3779 @@
             angSizer.Add(angVal,0,WACV|wx.LEFT,5)
         mainSizer.Add(angSizer,0,WACV|wx.LEFT,5)
+#        mainSizer.Add(SHPenalty(textureData['Penalty']),0,WACV|wx.LEFT,5)  for future
         SetPhaseWindow(G2frame.dataFrame,Texture,mainSizer)
 
@@ -5941 +5985 @@
         if Error:
             wx.MessageBox(Error,caption='Fit Texture Error',style=wx.ICON_EXCLAMATION)
+        for hist in keyList:
+            print ' Texture corrections for '+hist
+            for ref in refData[hist]:
+                print ' %d %d %d %.3f %.3f'%(int(ref[0]),int(ref[1]),int(ref[2]),ref[5],ref[6])
         UpdateTexture()
         G2plt.PlotTexture(G2frame,data,Start=False)