Changeset 1782 for trunk/GSASIIstrMath.py

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

File:

• trunk/GSASIIstrMath.py (modified) (6 diffs)

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: