Changeset 4447 for trunk

Timestamp:

May 27, 2020 11:56:18 AM (4 years ago)

Author:

vondreele

Message:

change RMCProfie chi^{2 to log10 chi}2 to match fulrmc chi^{2 plot
fix angle restraint generator for fullrmc - remove duplicates}

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIphsGUI.py

@@ -5877 +5877 @@
                 X = np.array(X)
                 Chi = np.array(Chi).T
-                XY = [[X.T,Y.T] for Y in Chi]
+                XY = [[X.T,np.log10(Y.T)] for Y in Chi]
                 G2plt.PlotXY(G2frame,XY,labelX='no. generated',
-                    labelY=r'$\mathsf{\chi^2}$',newPlot=True,Title='RMCP Chi^2 for '+pName,
+                    labelY=r'$log_{10}$ (reduced $\mathsf{\chi^2})$',newPlot=True,Title='RMCP Chi^2 for '+pName,
                     lines=True,names=Names[3:])
 

trunk/GSASIIpwd.py

@@ -2574 +2574 @@
                 XYZ = np.array(G2mth.GetAtomItemsById(atomData,AtLookup,IdList,cx,numItems=3))
                 calAngle = G2mth.getRestAngle(XYZ,Amat)
-                if angData[0] < calAngle < angData[1]:
-                    AngleList.append(str((MidName,nbr1[0],nbr3[0])+tuple(angData))+',\n')
+                if angData[0] <= calAngle <= angData[1]:
+                    angStr = str((MidName,nbr1[0],nbr3[0])+tuple(angData))+',\n'
+                    revangStr = str((MidName,nbr3[0],nbr1[0])+tuple(angData))+',\n'
+                    if angStr not in AngleList and revangStr not in AngleList:
+                        AngleList.append(angStr)
     return AngleList