Changeset 4460

Timestamp:

Jun 2, 2020 1:04:03 PM (3 years ago)

Author:

vondreele

Message:

correct plots for RMCProfile & fullrmc S(Q) & G(R) plots.

File:

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

trunk/GSASIIphsGUI.py

@@ -5784 +5784 @@
                                         return
                                     Z = rdfDict['total']
-                                    XY = [[X,Y],[X,Z]]
-                                    Names = ['Obs','Calc']
+                                    XY = [[X,Z],[X,Y]]
+                                    Names = ['Calc','Obs']
                                     G2plt.PlotXY(G2frame,XY,labelX=Xlab,
                                         labelY=Ylab,newPlot=True,Title=title+pName,
@@ -5832 +5832 @@
                                             G2plt.PlotBarGraph(G2frame,bondLens,Xname=r'%s $Bond,\ \AA$'%Bname,Title='%s Bond lengths for %s'%(Bname,pName),
                                                 PlotName='%s Bonds for %s'%(Bname,pName),maxBins=20)
+                                            print(' %d %s bonds found'%(len(bondLens),Bname))
                                     elif 'BondsAngleConstraint' in sitem:
                                         angles = 180.*item.get_constraint_value()['angles']/np.pi
@@ -5843 +5844 @@
                                             G2plt.PlotBarGraph(G2frame,bondAngs,Xname=r'%s Angle, deg'%Aname,Title='%s Bond angles for %s'%(Aname,pName),
                                                 PlotName='%s Angles for %s'%(Aname,pName),maxBins=20)
+                                            print(' %d %s angles found'%(len(bondAngs),Aname))
                                     elif 'DihedralAngleConstraint' in sitem:
                                         impangles = 180.*item.get_constraint_value()['angles']/np.pi
@@ -6010 +6012 @@
                             lines=True,names=Names[1:])
                     else:
-                        G2plt.PlotXY(G2frame,[Yobs,Ycalc],labelX=Labels[label][0],
+                        G2plt.PlotXY(G2frame,[Ycalc,Yobs],labelX=Labels[label][0],
                             labelY=Labels[label][1],newPlot=True,Title=Labels[label][2]+pName,
                             lines=True,names=Names[1:])
@@ -6145 +6147 @@
                     G2plt.PlotBarGraph(G2frame,bondDist,Xname=r'$Bond, \AA$',Title=title+' from Potential Energy Restraint',
                         PlotName='%s Bond for %s'%(title,pName))
+                    print(' %d %s bonds found'%(len(bondDist),title))
                 
 #alt angle histograms - from rmc6 & triplets files
@@ -6174 +6177 @@
                     G2plt.PlotBarGraph(G2frame,angles,Xname=r'$Angle, \AA$',Title=title+' from Potential Energy Restraint',
                         PlotName='%s Angle for %s'%(title,pName))
+                    print(' %d %s angles found'%(len(angles),title))
                                 
 #bond odf plots