Changeset 4167

Timestamp:

Oct 2, 2019 11:53:10 AM (4 years ago)

Author:

vondreele

Message:

add 2nd setting warning
avoid a bug in pair distributioon plots (small angle stuff)

Location:

trunk

Files:

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

trunk/GSASIIphsGUI.py

@@ -1333 +1333 @@
             if 'Super' not in generalData:
                 generalData['Super'] = 1
-                generalData['SuperVec'] = [[0.,0.,0.],False,4]
+                generalData['SuperVec'] = [[0.,0.,0.],False,1]
                 generalData['SSGData'] = {}
             if '4DmapData' not in generalData:
@@ -3191 +3191 @@
         SGData = data['General']['SGData']
         G2frame.GetStatusBar().SetStatusText('',1)
+        if SGData['SpGrp'] in G2spc.spg2origins:
+            G2frame.GetStatusBar().SetStatusText('Warning: Atom positions must correspond to 2nd setting for the space group '+SGData['SpGrp'],1)
         if SGData['SGPolax']:
             G2frame.GetStatusBar().SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'],1)

trunk/GSASIIplot.py

@@ -5302 +5302 @@
     PatternId = G2frame.PatternId
     data = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Models'))
-    Bins,Dbins,BinMag = data['Pair']['Distribution']
-    Plot.set_title('Pair Distribution')
-    Plot.set_xlabel(r'$R, \AA$',fontsize=14)
-    Plot.set_ylabel(r'$Pair\ distribution,\ P(R)$',fontsize=14)
-    Plot.bar(Bins-Dbins,BinMag,Dbins,facecolor='white',edgecolor='green')       #plot diameters
-    if 'Pair Calc' in data['Pair']:
-        [Rbins,Dist] = data['Pair']['Pair Calc'].T
-        Plot.plot(Rbins,Dist,color='r')       #plot radii
-    Page.canvas.draw()
+    if len(data['Pair']['Distribution']):
+        Bins,Dbins,BinMag = data['Pair']['Distribution']
+        Plot.set_title('Pair Distribution')
+        Plot.set_xlabel(r'$R, \AA$',fontsize=14)
+        Plot.set_ylabel(r'$Pair\ distribution,\ P(R)$',fontsize=14)
+        Plot.bar(Bins-Dbins,BinMag,Dbins,facecolor='white',edgecolor='green')       #plot diameters
+        if 'Pair Calc' in data['Pair']:
+            [Rbins,Dist] = data['Pair']['Pair Calc'].T
+            Plot.plot(Rbins,Dist,color='r')       #plot radii
+        Page.canvas.draw()
 
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