Changeset 4322

Timestamp:

Feb 18, 2020 7:10:02 AM (3 years ago)

Author:

vondreele

Message:

fic Compare plots; some overwritten by mistake

Location:

trunk

Files:

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

trunk/GSASIIphsGUI.py

@@ -2568 +2568 @@
                     Bstd = np.std(Bonds['Obonds'])
                     title = '%s-%s Octahedral bond lengths'%(Oatoms,Tatoms)                    
-                    G2plt.PlotBarGraph(G2frame,Bonds['Obonds'],Xname=r'$Bond, \AA$',Title=title,PlotName='Bond')
+                    G2plt.PlotBarGraph(G2frame,Bonds['Obonds'],Xname=r'$Bond, \AA$',Title=title,PlotName='Oct-Bond')
                     Tilts['Otilts'] = np.array(Tilts['Otilts'])
                     Tmean = np.mean(Tilts['Otilts'])
                     Tstd = np.std(Tilts['Otilts'])                    
                     G2plt.PlotBarGraph(G2frame,Tilts['Otilts'],Xname='Tilts, deg',
-                        Title='Octahedral %s tilts'%Oatoms,PlotName='Tilts')
+                        Title='Octahedral %s tilts'%Oatoms,PlotName='Oct-Tilts')
                     dVects['Ovec'] = np.reshape(np.array(dVects['Ovec']),(-1,3))
                     for ix,aX in enumerate(['X','Y','Z']):                        
                         G2plt.PlotBarGraph(G2frame,dVects['Ovec'].T[ix],Xname=r'$%s%s, \AA$'%(GkDelta,aX),
-                            Title='%s Octahedral distortion'%Oatoms,PlotName='%s-Delta'%aX)
+                            Title='%s Octahedral distortion'%Oatoms,PlotName='Oct %s-Delta'%aX)
                     Vects['Ovec'] = np.array(Vects['Ovec'])                    #3D plot of tilt vectors                    
                     X = Vects['Ovec'].T[0]
@@ -2593 +2593 @@
                     Bstd = np.std(Bonds['Tbonds'])
                     title = '%s-%s Terahedral bond lengths'%(Oatoms,Tatoms)
-                    G2plt.PlotBarGraph(G2frame,Bonds['Tbonds'],Xname=r'$Bond, \AA$',Title=title,PlotName='Bond')
+                    G2plt.PlotBarGraph(G2frame,Bonds['Tbonds'],Xname=r'$Bond, \AA$',Title=title,PlotName='Tet-Bond')
                     Tilts['Ttilts'] = np.array(Tilts['Ttilts'])
                     Tmean = np.mean(Tilts['Ttilts'])
                     Tstd = np.std(Tilts['Ttilts'])
                     G2plt.PlotBarGraph(G2frame,Tilts['Ttilts'],Xname='Tilts, deg',
-                        Title='Tetrahedral %s tilts'%Oatoms,PlotName='Tilts')
+                        Title='Tetrahedral %s tilts'%Oatoms,PlotName='Tet-Tilts')
                     dVects['Tvec'] = np.reshape(np.array(dVects['Tvec']),(-1,3))
                     for ix,aX in enumerate(['X','Y','Z']):
                         G2plt.PlotBarGraph(G2frame,dVects['Tvec'].T[ix],Xname=r'$%s%s, \AA$'%(GkDelta,aX),
-                            Title='%s Tetrahedral distortion'%Oatoms,PlotName='%s-Delta'%aX)                
+                            Title='%s Tetrahedral distortion'%Oatoms,PlotName='Tet %s-Delta'%aX)                
                     Vects['Tvec'] = np.array(Vects['Tvec'])
                     X = Vects['Tvec'].T[0]

trunk/GSASIIpwd.py

@@ -2261 +2261 @@
                     cell = eval(atcode[1].split('+')[1])
                 fl.write('%6d%4s  [%s]%19.15f%19.15f%19.15f%6d%4d%4d%4d\n'%(       
-                        nat,atom[1],atcode[0],atom[3],atom[4],atom[5],(iat)%Natm+1,cell[0],cell[1],cell[2]))
+                        nat,atom[1].strip(),atcode[0],atom[3],atom[4],atom[5],(iat)%Natm+1,cell[0],cell[1],cell[2]))
     fl.close()
     return fname,reset