Changeset 4556

Timestamp:

Aug 31, 2020 9:10:01 AM (3 years ago)

Author:

vondreele

Message:

Change color of As from "blue" to "orange".
Implement a sampling fraction for the Compare operation for atom polyhedra to octahedra/tetrahedra - part of RMCProfile/fullrmc results analysis

Location:

trunk

Files:

• ElementTable.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/ElementTable.py

@@ -54 +54 @@
     (["Ga","Ga+3"],               12,3, "Gallium",     SemMetcolor,      0.104,(194,143,143)),
     (["Ge","Ge+4"],               13,3, "Germanium",   SemMetcolor,      0.114,(102,143,143)),
-    (["As",],                     14,3, "Arsenic",     NonMetcolor,      0.120,(189,128,227)),
+    (["As",],                     14,3, "Arsenic",     NonMetcolor,      0.120,(255,0,255)),
     (["Se",],                     15,3, "Selenium",    NonMetcolor,      0.132,(255,161,0)),
     (["Br","Br-1"],               16,3, "Bromine",     NonMetcolor,      0.141,(166,41,41)),

trunk/GSASIIphsGUI.py

@@ -1672 +1672 @@
             del generalData['Flip']['Resolution']
         if 'Compare' not in generalData:
-            generalData['Compare'] = {'Oatoms':'','Tatoms':'','Tilts':{'Otilts':[],'Ttilts':[]},
+            generalData['Compare'] = {'Oatoms':'','Tatoms':'',
+                    'Tilts':{'Otilts':[],'Ttilts':[]},
                 'Bonds':{'Obonds':[],'Tbonds':[]},'Vects':{'Ovec':[],'Tvec':[]},
-                'dVects':{'Ovec':[],'Tvec':[]}}
+                'dVects':{'Ovec':[],'Tvec':[]},'Sampling':1.0}
+        if 'Sampling' not in generalData['Compare']:
+            generalData['Compare']['Sampling'] = 1.0
                 
 # end of patches
@@ -2851 +2854 @@
             tatmsel.Bind(wx.EVT_COMBOBOX,OnTatmOsel)
             atmselSizer.Add(tatmsel,0,WACV)
+            
+            atmselSizer.Add(wx.StaticText(General,label=' Sampling fraction:: '),0,WACV)
+            atmselSizer.Add(G2G.ValidatedTxtCtrl(General,generalData['Compare'],'Sampling',nDig=(8,3),xmin=0.0,xmax=1.0,),0,WACV)
             
             try:
@@ -3064 +3070 @@
         for iatm,atom in enumerate(data['Atoms']):
             if atom[ct] == Oatoms:
+                if ran.random() > generalData['Compare']['Sampling']:
+                    iAtm += 1
+                    continue
                 results = G2mth.FindAllNeighbors(data,atom[ct-1],atNames,Orig=iatm)[0]      #slow step
                 if len(results) == 4: