Changeset 3045

Timestamp:

Sep 4, 2017 12:46:53 PM (6 years ago)

Author:

vondreele

Message:

plot both protein vlidators (#2 still in erroe)
remove config value for choice - not needed

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIplot.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -2712 +2712 @@
                 prob = np.inner(np.inner(mtrx,b1),mtrx)
             Probs.append(prob)
-            print i,prob
         Probs += 4*[0.,]
         chainProb += Probs

trunk/GSASIIphsGUI.py

@@ -3291 +3291 @@
         
     def OnValidProtein(event):
-        old = GSASIIpath.GetConfigValue('Old_protein_validator',True)
-        resNames,Probs = G2mth.validProtein(data,old)
-        if old:             #duplicate errat.f  
-            print 'Protein validation based on errat.f'
-            print 'Ref: Colovos, C. & Yeates, T.O. Protein Science 2, 1511-1519 (1991).'
-            print 'Residue error scores >6 for 5% & >8 for 1% likelihood of being correct'
-            G2plt.PlotAAProb(G2frame,resNames,Probs,Title='Error score for %s'%(data['General']['Name']),
-                thresh=[8.0,6.0])
-        else:
-            print 'Protein validation based on erratv2.cpp; by D. Obukhov & T. Yeates'
-            print 'Ref: Colovos, C. & Yates, T.O. Protein Science 2, 1511-1519 (1991).'
-            print 'Residue error scores >11.5 for 5% & >17.2 for 1% likelihood of being correct'
-            G2plt.PlotAAProb(G2frame,resNames,Probs,Title='Error score for %s'%(data['General']['Name']),
-                thresh=[17.191,11.527])
+        resNames,Probs1 = G2mth.validProtein(data,True)
+        resNames,Probs2 = G2mth.validProtein(data,False)
+        print 'Plot 1 is Protein validation based on errat.f'
+        print 'Ref: Colovos, C. & Yeates, T.O. Protein Science 2, 1511-1519 (1991).'
+        print 'Residue error scores >6 for 5% & >8 for 1% likelihood of being correct'
+        print 'Plot 2 is Protein validation based on erratv2.cpp; by D. Obukhov & T. Yeates'
+        print 'Ref: Colovos, C. & Yates, T.O. Protein Science 2, 1511-1519 (1991).'
+        print 'Residue error scores >11.5 for 5% & >17.2 for 1% likelihood of being correct'
+        print 'NB: this calc. still in error'
+        G2plt.PlotAAProb(G2frame,resNames,Probs1,Probs2,Title='Error score for %s'%(data['General']['Name']),
+            thresh=[[8.0,6.0],[17.191,11.527]])
 
     def OnSetAll(event):

trunk/GSASIIplot.py

@@ -3151 +3151 @@
 ##### PlotHist
 ################################################################################
-def PlotAAProb(G2frame,resNames,Probs,Title='',thresh=None,newPlot=True):
+def PlotAAProb(G2frame,resNames,Probs1,Probs2,Title='',thresh=None,newPlot=True):
 
 
@@ -3170 +3170 @@
         Plot.clear()
         Plot.set_title(Title)
-        Plot.set_xlabel(r'Error score',fontsize=14)
-        Plot.set_ylabel(r'Residue',fontsize=14)
-        try:
-            Plot.barh(np.arange(len(resNames)),Probs,tick_label=resNames,)
-        except AttributeError:  #tick_label not in mpl 1.4
-            Plot.barh(np.arange(len(resNames)),Probs)
+        Plot.set_axis_off()
+        Plot1 = Page.figure.add_subplot(211)
+        Plot1.set_xlabel(r'Error score 1',fontsize=14)
+        Plot1.set_ylabel(r'Residue',fontsize=14)
+        colors = list(np.where(np.array(Probs1)>thresh[0][1],'r','b'))
+        Plot1.barh(np.arange(len(resNames)),Probs1,color=colors,linewidth=0)
         if thresh is not None:
-            for item in thresh:
-                Plot.axvline(item,dashes=(5,5),picker=False)
-        if not newPlot:
-            Page.toolbar.push_current()
-            Plot.set_xlim(xylim[0])
-            Plot.set_ylim(xylim[1])
-            xylim = []
-            Page.toolbar.push_current()
-            Page.toolbar.draw()
-            Page.canvas.draw()
-        else:
-            Page.canvas.draw()
+            for item in thresh[0]:
+                Plot1.axvline(item,dashes=(5,5),picker=False)
+        Plot2 = Page.figure.add_subplot(212)
+        Plot2.set_xlabel(r'Error score 2',fontsize=14)
+        Plot2.set_ylabel(r'Residue',fontsize=14)        
+        colors = list(np.where(np.array(Probs2)>thresh[1][1],'r','b'))
+        Plot2.barh(np.arange(len(resNames)),Probs2,color=colors,linewidth=0)
+        if thresh is not None:
+            for item in thresh[1]:
+                Plot2.axvline(item,dashes=(5,5),picker=False)
+        Page.canvas.draw()
     
     new,plotNum,Page,Plot,lim = G2frame.G2plotNB.FindPlotTab(Title,'mpl')