Changeset 1782

Timestamp:

Apr 8, 2015 11:42:52 AM (8 years ago)

Author:

vondreele

Message:

fix display of fixed wavelength selection
show no. user rejected refl. in lst file after least squares
improve color display for Refl. Lists
skip user rejected reflections in single crystal cif output

Location:

trunk

Files:

• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIstrIO.py (modified) (1 diff)
• GSASIIstrMain.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (6 diffs)
• exports/G2export_CIF.py (modified) (1 diff)

trunk/GSASIIpwdGUI.py

@@ -1343 +1343 @@
                     if 'Source' not in data: data['Source'] = ['CuKa','?']
                     choice = ['TiKa','CrKa','FeKa','CoKa','CuKa','MoKa','AgKa']
-                    lamPick = wx.ComboBox(G2frame.dataDisplay,value=data['Source'][0],choices=choice,style=wx.CB_READONLY|wx.CB_DROPDOWN)
+                    lamPick = wx.ComboBox(G2frame.dataDisplay,value=data['Source'][1],choices=choice,style=wx.CB_READONLY|wx.CB_DROPDOWN)
                     lamPick.Bind(wx.EVT_COMBOBOX, OnLamPick)
                     waveSizer.Add(lamPick,0)
@@ -2954 +2954 @@
         for row in rowList:
             data[1]['RefList'][row][3+im] *= -1 #toggles mul & -mul
+            if data[1]['RefList'][row][3+im] < 0:
+                G2frame.refTable[phaseName].SetCellBackgroundColour(row,3+im,wx.RED)
+            else:
+                G2frame.refTable[phaseName].SetCellBackgroundColour(row,3+im,wx.WHITE)
+        G2frame.refTable[phaseName].ClearSelection()
         ShowReflTable(phaseName)
         

trunk/GSASIIstrIO.py

@@ -2522 +2522 @@
                     
                 elif 'HKLF' in histogram:
-                    print >>pFile,' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections'   \
-                        %(Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'])
+                    print >>pFile,' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections (%d user rejected)'   \
+                        %(Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'],Histogram['Residuals'][pfx+'Nrej'])
                     print >>pFile,' HKLF histogram weight factor = ','%.3f'%(Histogram['wtFactor'])
                     if pfx+'Scale' in ScalExtSig:

trunk/GSASIIstrMain.py

@@ -92 +92 @@
         Rvals['Rwp'] = np.sqrt(Rvals['chisq']/Histograms['sumwYo'])*100.      #to %
         Rvals['GOF'] = np.sqrt(Rvals['chisq']/(Histograms['Nobs']-len(varyList)))
-        print >>printFile,' Number of function calls:',result[2]['nfev'],' Number of observations: ',Histograms['Nobs'],' Number of parameters: ',len(varyList)
+        print >>printFile,' Number of function calls:',result[2]['nfev'],   \
+            ' Number of observations: ',Histograms['Nobs'],' User rejected: ',Histograms['Nrej'],   \
+            ' Number of parameters: ',len(varyList)
         print >>printFile,' Refinement time = %8.3fs, %8.3fs/cycle, for %d cycles'%(runtime,runtime/ncyc,ncyc)
         print >>printFile,' wR = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF']**2)

trunk/GSASIIstrMath.py

@@ -2618 +2618 @@
     SumwYo = 0
     Nobs = 0
+    Nrej = 0
     ApplyRBModels(parmDict,Phases,rigidbodyDict)
     histoList = Histograms.keys()
@@ -2697 +2698 @@
             sumdF2 = 0
             nobs = 0
+            nrej = 0
             if calcControls['F**2']:
                 for i,ref in enumerate(refDict['RefList']):
@@ -2713 +2715 @@
                             df[i] = -w*(ref[5+im]-ref[7+im])
                             sumwYo += (w*ref[5+im])**2
+                        else:
+                            nrej += 1
             else:
                 for i,ref in enumerate(refDict['RefList']):
@@ -2730 +2734 @@
                             df[i] = -w*(Fo-Fc)
                             sumwYo += (w*Fo)**2
+                        else:
+                            nrej += 1
             Histogram['Residuals']['Nobs'] = nobs
             Histogram['Residuals']['sumwYo'] = sumwYo
@@ -2737 +2743 @@
             Histogram['Residuals'][phfx+'Rf^2'] = 100.*sumdF2/sumFo2
             Histogram['Residuals'][phfx+'Nref'] = nobs
+            Histogram['Residuals'][phfx+'Nrej'] = nrej
             Nobs += nobs
+            Nrej += nrej
             if dlg:
                 dlg.Update(Histogram['Residuals']['wR'],newmsg='For histogram %d Rw=%8.3f%s'%(hId,Histogram['Residuals']['wR'],'%'))[0]
@@ -2744 +2752 @@
     Histograms['sumwYo'] = SumwYo
     Histograms['Nobs'] = Nobs
+    Histograms['Nrej'] = Nrej
     Rw = min(100.,np.sqrt(np.sum(M**2)/SumwYo)*100.)
     if dlg:

trunk/exports/G2export_CIF.py

@@ -1207 +1207 @@
             refcount = len(histblk['Data']['RefList'])
             for ref in histblk['Data']['RefList']:
+                if ref[3] < 0:      #skip user rejected reflections (mul < 0)
+                    continue
                 s = "  "
                 if hklmin is None: