Changeset 1784

Timestamp:

Apr 9, 2015 11:40:32 AM (7 years ago)

Author:

vondreele

Message:

Make F refinement the default
Add a clearreject option for HKLF DataFrame?
fix problems with chi2, Rw, etc. for single xtal data - now agrees with old GSAS

Location:

trunk

Files:

• GSASIIgrid.py (modified) (5 diffs)
• GSASIIpwdGUI.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIIgrid.py

@@ -144 +144 @@
 ] = [wx.NewId() for item in range(12)]
 
-[ wxID_SELECTPHASE,wxID_PWDHKLPLOT,wxID_PWD3DHKLPLOT,wxID_REJECTHKL,
-] = [wx.NewId() for item in range(4)]
+[ wxID_SELECTPHASE,wxID_PWDHKLPLOT,wxID_PWD3DHKLPLOT,wxID_REJECTHKL,wxID_CLEARREJECT,
+] = [wx.NewId() for item in range(5)]
 
 [ wxID_PDFCOPYCONTROLS, wxID_PDFSAVECONTROLS, wxID_PDFLOADCONTROLS, 
@@ -1485 +1485 @@
         self.ReflEdit.Append(id=wxID_PWD3DHKLPLOT,kind=wx.ITEM_NORMAL,text='Plot 3D HKLs',
             help='Plot HKLs from powder pattern in 3D')
-        self.RejectHKL = self.ReflEdit.Append(id=wxID_REJECTHKL,kind=wx.ITEM_NORMAL,text='Reject selected HKL',
-            help='Reject selected HKL; make mul < 0')
+        self.RejectHKL = self.ReflEdit.Append(id=wxID_REJECTHKL,kind=wx.ITEM_NORMAL,text='Reject HKL toggle',
+            help='Reject selected HKL toggle; make mul *= -1')
+        self.ClearReject = self.ReflEdit.Append(id=wxID_CLEARREJECT,kind=wx.ITEM_NORMAL,text='Clear rejects',
+            help='Clear all rejected HKLs')
         self.PostfillDataMenu()
         
@@ -2259 +2261 @@
         data['max cyc'] = 3
     if 'F**2' not in data:
-        data['F**2'] = True
+        data['F**2'] = False
         data['minF/sig'] = 0
     if 'Author' not in data:
@@ -2280 +2282 @@
         
         def OnSelectData(event):
-            choices = GetPatternTreeDataNames(G2frame,['PWDR',])
+            choices = GetPatternTreeDataNames(G2frame,['PWDR','HKLF',])
             sel = []
             try:
@@ -2315 +2317 @@
         SeqData = data.get('Seq Data',[])
         if not SeqData:
-            lbl = ' (no powder data selected)'
+            lbl = ' (no data selected)'
         else:
             lbl = ' ('+str(len(SeqData))+' dataset(s) selected)'

trunk/GSASIIpwdGUI.py

@@ -2963 +2963 @@
         ShowReflTable(phaseName)
         
+    def OnClearReject(event):
+        phaseName = G2frame.RefList
+        pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases')
+        phaseId =  G2gd.GetPatternTreeItemId(G2frame,pId,phaseName)
+        General = G2frame.PatternTree.GetItemPyData(phaseId)['General']
+        im = General.get('Super',0)
+        for row in range(G2frame.refTable[phaseName].GetNumberRows()):
+            if data[1]['RefList'][row][3+im] < 0:
+                data[1]['RefList'][row][3+im] *= -1 #toggles mul & -mul
+                G2frame.refTable[phaseName].SetCellBackgroundColour(row,3+im,wx.WHITE)
+        UpdateReflectionGrid(G2frame,data,True,Name)
+                   
     def MakeReflectionTable(phaseName):
         '''Returns a wx.grid table (G2gd.Table) containing a list of all reflections
@@ -3115 +3127 @@
         G2frame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=G2gd.wxID_PWD3DHKLPLOT)
         G2frame.Bind(wx.EVT_MENU,OnRejectHKL, id=G2gd.wxID_REJECTHKL)
+        G2frame.Bind(wx.EVT_MENU,OnClearReject, id=G2gd.wxID_CLEARREJECT)
         G2frame.dataFrame.SelectPhase.Enable(False)
     else:
@@ -3124 +3137 @@
         G2frame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=G2gd.wxID_PWD3DHKLPLOT)
         G2frame.dataFrame.RejectHKL.Enable(False)
+        G2frame.dataFrame.ClearReject.Enable(False)
         G2frame.dataFrame.SelectPhase.Enable(False)
             

trunk/GSASIIstrMath.py

@@ -2703 +2703 @@
                     if ref[6+im] > 0:
                         ref[11+im] = SCExtinction(ref,im,phfx,hfx,pfx,calcControls,parmDict,varylist)[0]
-                        w = 1.0/ref[6+im]
+                        w = 1.0/ref[6+im]   # 1/sig(F^2)
                         ref[7+im] = parmDict[phfx+'Scale']*ref[9+im]*ref[11+im]  #correct Fc^2 for extinction
                         ref[8+im] = ref[5+im]/(parmDict[phfx+'Scale']*ref[11+im])
@@ -2714 +2714 @@
                             nobs += 1
                             df[i] = -w*(ref[5+im]-ref[7+im])
-                            sumwYo += (w*ref[5+im])**2
+                            sumwYo += (w*ref[5+im])**2      #w*Fo^2
                         else:
                             nrej += 1
@@ -2725 +2725 @@
                         Fo = np.sqrt(ref[5+im])
                         Fc = np.sqrt(ref[7+im])
-                        w = 2.0*Fo/ref[6+im]
+                        w = 2.0*(Fo/ref[6+im])**2    # 1/sig(F)?
                         if w*Fo >= calcControls['minF/sig'] and ref[3+im] > 0:  #min cutoff & user rejection
                             sumFo += Fo
@@ -2739 +2739 @@
             Histogram['Residuals']['sumwYo'] = sumwYo
             SumwYo += sumwYo
-            Histogram['Residuals']['wR'] = min(100.,np.sqrt(np.sum(df**2)/Histogram['Residuals']['sumwYo'])*100.)
+            Histogram['Residuals']['wR'] = min(100.,np.sqrt(np.sum(df**2)/sumwYo)*100.)
             Histogram['Residuals'][phfx+'Rf'] = 100.*sumdF/sumFo
             Histogram['Residuals'][phfx+'Rf^2'] = 100.*sumdF2/sumFo2