Changeset 1300

Timestamp:

Apr 25, 2014 12:47:06 PM (8 years ago)

Author:

vondreele

Message:

Add additional column to SASD profile - contains fixed background
remove contour plotting from SASD data
Add background file to SASD models GUI
this change breaks old SASD gpx files, they will need to be recreated!

Location:

trunk

Files:

• GSASIIIO.py (modified) (1 diff)
• GSASIIplot.py (modified) (9 diffs)
• GSASIIpwdGUI.py (modified) (10 diffs)
• imports/G2sad_xye.py (modified) (4 diffs)

trunk/GSASIIIO.py

@@ -1813 +1813 @@
                 np.array(yc), # calc. intensities (zero)
                 np.array(yd), # obs-calc profiles
+                np.array(yb), # preset bkg
         '''                            
         self.comments = []

trunk/GSASIIplot.py

@@ -450 +450 @@
         elif event.key == 'e' and 'SASD' in plottype:
             G2frame.ErrorBars = not G2frame.ErrorBars
-        elif event.key == 'b' and 'PWDR' in plottype:
+        elif event.key == 'b':
             G2frame.SubBack = not G2frame.SubBack
             if not G2frame.SubBack:
@@ -479 +479 @@
             G2frame.Cmax = 1.0
             G2frame.Offset = [0,0]
-        elif event.key == 'c':
+        elif event.key == 'c' and 'PWDR' in plottype:
             newPlot = True
             G2frame.Contour = not G2frame.Contour
@@ -766 +766 @@
                     'c: contour on','q: toggle q plot','s: toggle single plot','+: no selection')
             elif 'SASD' in plottype:
-                Page.Choice = (' key press','c: contour on','n: semilog on',
+                Page.Choice = (' key press','b: toggle subtract background','n: semilog on',
                     'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
                     'q: toggle S(q) plot','s: toggle single plot','+: no selection')
@@ -775 +775 @@
                     'q: toggle q plot','s: toggle single plot','w: toggle divide by sig','+: no selection')
             elif 'SASD' in plottype:
-                Page.Choice = (' key press','c: contour on','n: loglog on','e: toggle error bars',
+                Page.Choice = (' key press','b: toggle subtract background','n: loglog on','e: toggle error bars',
                     'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
                     'q: toggle S(q) plot','s: toggle single plot','+: no selection')
@@ -896 +896 @@
             Y = xye[1]+offset*N
         elif 'SASD' in plottype:
+            B = xye[5]
             if G2frame.sqPlot:
                 Y = xye[1]*Sample['Scale'][0]*(1.005)**(offset*N)*X**4
@@ -934 +935 @@
                 elif 'SASD' in plottype:
                     if G2frame.sqPlot:
-                        D = xye[4]*X**4
+                        W = xye[4]*X**4
                         Z = xye[3]*X**4
+                        B = B*X**4
                     else:
-                        D = xye[4]
+                        W = xye[4]
+                    if G2frame.SubBack:
+                        YB = Y-B
+                        ZB = Z
+                    else:
+                        YB = Y
+                        ZB = Z+B
                     Plot.set_yscale("log",nonposy='mask')
                     Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
@@ -951 +959 @@
                         if G2frame.ErrorBars:
                             if G2frame.sqPlot:
-                                Plot.errorbar(X,Y,yerr=X**4*Sample['Scale'][0]*np.sqrt(1./(Pattern[0]['wtFactor']*xye[2])),
+                                Plot.errorbar(X,YB,yerr=X**4*Sample['Scale'][0]*np.sqrt(1./(Pattern[0]['wtFactor']*xye[2])),
                                     ecolor=colors[N%6],picker=3.,clip_on=False)
                             else:
-                                Plot.errorbar(X,Y,yerr=Sample['Scale'][0]*np.sqrt(1./(Pattern[0]['wtFactor']*xye[2])),
+                                Plot.errorbar(X,YB,yerr=Sample['Scale'][0]*np.sqrt(1./(Pattern[0]['wtFactor']*xye[2])),
                                     ecolor=colors[N%6],picker=3.,clip_on=False)
                         else:
-                            Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
-                        Plot.plot(X,D,colors[(N+2)%6],picker=False)
-                        Plot.plot(X,Z,colors[(N+1)%6],picker=False)
+                            Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
+                        Plot.plot(X,W,colors[(N+2)%6],picker=False)
+                        Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
                 elif G2frame.Weight and 'PWDR' in plottype:
                     DY = xye[1]*np.sqrt(xye[2])
@@ -970 +978 @@
                     Plot.axhline(0.,color=wx.BLACK)
                 else:
-                    if G2frame.SubBack and 'PWDR' in plottype:
+                    if G2frame.SubBack:
                         Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=3.,clip_on=False)
                         Plot.plot(X,Z-W,colors[(N+1)%6],picker=False)
@@ -981 +989 @@
                     if 'PWDR' in plottype:
                         Plot.plot(X,W,colors[(N+2)%6],picker=False)
-                    Plot.plot(X,D,colors[(N+3)%6],picker=False)
+                        Plot.plot(X,D,colors[(N+3)%6],picker=False)
                     Plot.axhline(0.,color=wx.BLACK)
                 Page.canvas.SetToolTipString('')

trunk/GSASIIpwdGUI.py

@@ -121 +121 @@
         'IPG':{'Niter':100,'Approach':0.8,'Power':-1},'Reg':{},},            
         'Particle':{'Matrix':{'Name':'vacuum','VolFrac':[0.0,False]},'Levels':[],},
-        'Current':'Size dist.',
+        'Current':'Size dist.','BackFile':'',
         }
         
@@ -2667 +2667 @@
     if 'Matrix' not in data['Particle']:
         data['Particle']['Matrix'] = {'Name':'vacuum','VolFrac':[0.0,False]}
+    if 'BackFile' not in data:
+        data['BackFile'] = ''
     #end patches
     
@@ -2719 +2721 @@
         for item in copyList:
             Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item)
-            G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Models'),
-                copy.deepcopy(data))
+            newdata = copy.deepcopy(data)
+            G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Models'),newdata)
+            if newdata['BackFile']:
+                Profile = G2frame.PatternTree.GetItemPyData(Id)[1]
+                BackId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,newdata['BackFile'])
+                BackSample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,BackId, 'Sample Parameters'))
+                Profile[5] = BackSample['Scale'][0]*G2frame.PatternTree.GetItemPyData(BackId)[1][1]
+        RefreshPlots(True)
                 
     def OnCopyFlags(event):
@@ -2754 +2762 @@
         finally:
             dlg.Destroy()
-
-        
                 
     def OnFitModelAll(event):
@@ -2818 +2824 @@
                 return
             G2sasd.SizeDistribution(Profile,ProfDict,Limits,Substances,Sample,data)
+            G2plt.PlotSASDSizeDist(G2frame)
             RefreshPlots(True)
             
@@ -2859 +2866 @@
         data['Current'] = fitSel.GetValue()
         wx.CallAfter(UpdateModelsGrid,G2frame,data)
-        
-    def OnValueChange(event):
-        Obj = event.GetEventObject()
-        itemKey,ind,fmt = Indx[Obj.GetId()]
-        try:
-            value = float(Obj.GetValue())
-        except ValueError:
-            value = 0.0
-        Obj.SetValue(fmt%(value))
-        data[itemKey][ind] = value
-        if itemKey == 'Back':
-            Profile[4][:] = value
-        RefreshPlots()
         
     def OnCheckBox(event):
@@ -3231 +3225 @@
         RefreshPlots(True)
         
+    def OnBackChange(event):
+        try:
+            value = float(backVal.GetValue())
+        except ValueError:
+            value = 0.0
+        backVal.SetValue('%.3g'%(value))
+        data['Back'][0] = value
+        Profile[4][:] = value
+        RefreshPlots()
+        
+    def OnBackFile(event):
+        data['BackFile'] = backFile.GetValue()
+        if data['BackFile']:
+            fixBack =  data['Back'][0]
+            BackId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,data['BackFile'])
+            BackSample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,BackId, 'Sample Parameters'))
+            Profile[5] = BackSample['Scale'][0]*G2frame.PatternTree.GetItemPyData(BackId)[1][1]
+            RefreshPlots(True)
+            
     Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
     Limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits'))
@@ -3236 +3249 @@
     Substances = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Substances'))
     ProfDict,Profile = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)[:2]
-
+    if data['BackFile']:
+        BackId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,data['BackFile'])
+        BackSample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,BackId, 'Sample Parameters'))
+        Profile[5] = BackSample['Scale'][0]*G2frame.PatternTree.GetItemPyData(BackId)[1][1]
     if G2frame.dataDisplay:
         G2frame.dataFrame.DestroyChildren()
@@ -3279 +3295 @@
     backVal = wx.TextCtrl(G2frame.dataDisplay,value='%.3g'%(data['Back'][0]),style=wx.TE_PROCESS_ENTER)
     Indx[backVal.GetId()] = ['Back',0,'%.3g']
-    backVal.Bind(wx.EVT_TEXT_ENTER,OnValueChange)        
-    backVal.Bind(wx.EVT_KILL_FOCUS,OnValueChange)
+    backVal.Bind(wx.EVT_TEXT_ENTER,OnBackChange)        
+    backVal.Bind(wx.EVT_KILL_FOCUS,OnBackChange)
     backSizer.Add(backVal,0,WACV)
     backVar = wx.CheckBox(G2frame.dataDisplay,label='Refine?')
@@ -3286 +3302 @@
     backVar.SetValue(data['Back'][1])
     backVar.Bind(wx.EVT_CHECKBOX, OnCheckBox)
-    backSizer.Add(backVar,0,WACV)
+    backSizer.Add(backVar,0,WACV)    
+    backSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Background file: '),0,WACV)
+    Choices = ['',]+G2gd.GetPatternTreeDataNames(G2frame,['SASD',])
+    backFile = wx.ComboBox(parent=G2frame.dataDisplay,value=data['BackFile'],choices=Choices,
+        style=wx.CB_READONLY|wx.CB_DROPDOWN)
+    backFile.Bind(wx.EVT_COMBOBOX,OnBackFile)
+    backSizer.Add(backFile)    
     mainSizer.Add(backSizer)
 

trunk/imports/G2sad_xye.py

@@ -106 +106 @@
                 np.zeros(N), # calc. intensities (zero)
                 np.zeros(N), # obs-calc profiles
+                np.zeros(N), # fix bkg
                 ]
             self.smallangleentry[0] = filename
@@ -203 +204 @@
                 np.zeros(N), # calc. intensities (zero)
                 np.zeros(N), # obs-calc profiles
+                np.zeros(N), # fix bkg
                 ]
             self.smallangleentry[0] = filename
@@ -302 +304 @@
                 np.zeros(N), # calc. intensities (zero)
                 np.zeros(N), # obs-calc profiles
+                np.zeros(N), # fix bkg
                 ]
             self.smallangleentry[0] = filename
@@ -399 +402 @@
                 np.zeros(N), # calc. intensities (zero)
                 np.zeros(N), # obs-calc profiles
+                np.zeros(N), # fix bkg
                 ]
             self.smallangleentry[0] = filename