Changeset 1779

Timestamp:

Apr 6, 2015 3:45:25 PM (7 years ago)

Author:

vondreele

Message:

Add FWHM to exported peak lists
change default F2 refinement to False
Add histogram name to axial dist plots from DData

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIgrid.py (modified) (2 diffs)
• GSASIIplot.py (modified) (1 diff)

trunk/GSASII.py

@@ -3084 +3084 @@
                                 file.write("%s \n" % (name+' Peak List'))
                                 if len(peaks[0]) == 8:
-                                    file.write('%10s %12s %10s %10s\n'%('pos','int','sig','gam'))
+                                    file.write('%10s %12s %10s %10s %10s\n'%('pos','int','sig','gam','FWHM'))
                                 else:
-                                    file.write('%10s %12s %10s %10s %10s %10s\n'%('pos','int','alp','bet','sig','gam'))                                    
+                                    file.write('%10s %12s %10s %10s %10s %10s %10s\n'%('pos','int','alp','bet','sig','gam','FWHM'))                                    
                                 for peak in peaks:
                                     if len(peak) == 8:  #CW
-                                        file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
-                                            (peak[0],peak[2],peak[4],peak[6]))
+                                        FWHM = G2pwd.getgamFW(peak[6],peak[4])
+                                        file.write("%10.5f %12.2f %10.3f %10.3f %10.3f \n" % \
+                                            (peak[0],peak[2],peak[4],peak[6],FWHM))
                                     else:               #TOF - more cols
-                                        file.write("%10.5f %12.2f %10.3f %10.3f %10.3f %10.3f\n" % \
-                                            (peak[0],peak[2],peak[4],peak[6],peak[8],peak[10]))
+                                        FWHM = G2pwd.getgamFW(peak[10],peak[8])
+                                        file.write("%10.5f %12.2f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % \
+                                            (peak[0],peak[2],peak[4],peak[6],peak[8],peak[10],FWHM))
                             item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)                            
                     item, cookie = self.PatternTree.GetNextChild(self.root, cookie)                            

trunk/GSASIIgrid.py

@@ -2249 +2249 @@
         data['shift factor'] = 1.
         data['max cyc'] = 3        
-        data['F**2'] = True
+        data['F**2'] = False
         data['minF/sig'] = 0
     if 'shift factor' not in data:
@@ -2279 +2279 @@
             choices = GetPatternTreeDataNames(G2frame,['PWDR',])
             sel = []
-            if 'Seq Data' in data:
-                for item in data['Seq Data']:
-                    sel.append(choices.index(item))
-                sel = [choices.index(item) for item in data['Seq Data']]
+            try:
+                if 'Seq Data' in data:
+                    for item in data['Seq Data']:
+                        sel.append(choices.index(item))
+                    sel = [choices.index(item) for item in data['Seq Data']]
+            except ValueError:  #data changed somehow - start fresh
+                sel = []
             dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame, 'Sequential refinement',
-                                      'Select dataset to include',
-                                      choices)
+                'Select dataset to include',choices)
             dlg.SetSelections(sel)
             names = []

trunk/GSASIIplot.py

@@ -2640 +2640 @@
             Plot.plot(X,Y,color='k',label=str(PH))
             Plot.legend(loc='best')
-            Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase)
+            Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
             Plot.set_xlabel(r'$\psi$',fontsize=16)
             Plot.set_ylabel('MRD',fontsize=14)