Changeset 4660

Timestamp:

Nov 23, 2020 5:37:49 PM (5 years ago)

Author:

vondreele

Message:

Add atom site fraction calculator for 2 atom shared sites

Location:

trunk

Files:

• GSASIIElemGUI.py (modified) (1 diff)
• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIElemGUI.py ¶

@@ -54 +54 @@
         if self.multiple:
             b = wx.Button(self,wx.ID_CLOSE,
-                          pos=wx.Point(16.5*self.butWid+25,7.75*24+24),
-                          label="Done")
+                pos=wx.Point(16.5*self.butWid+25,7.75*24+24),label="Done")
             b.Bind(wx.EVT_BUTTON, self.OnClose)
 

trunk/GSASIIdataGUI.py ¶

@@ -6176 +6176 @@
             'wxID_ATOMSPDISAGL', 'wxID_ISODISP', 'wxID_ADDHATOM', 'wxID_UPDATEHATOM',
             'wxID_ATOMSROTATE', 'wxID_ATOMSDENSITY','wxID_ATOMSBNDANGLHIST', 
-            'wxID_ATOMSSETALL', 'wxID_ATOMSSETSEL',)
+            'wxID_ATOMSSETALL', 'wxID_ATOMSSETSEL','wxID_ATOMFRACSPLIT',)
         self.AtomsMenu = wx.MenuBar()
         self.PrefillDataMenu(self.AtomsMenu)
@@ -6213 +6213 @@
         self.AtomCompute.Append(G2G.wxID_ATOMSPDISAGL,'Save Distances && Angles','Compute distances & angles for selected atoms')
         self.AtomCompute.Append(G2G.wxID_ATOMSBNDANGLHIST,'Histogram Bonds && Angles','Histogram bonds & angles for selected atoms')
+        self.AtomCompute.Append(G2G.wxID_ATOMFRACSPLIT,'Apportion atom frac','2 atom type site fraction apportion')
         self.AtomCompute.Append(G2G.wxID_ATOMSDENSITY,'Density','Compute density for current phase')
         self.AtomCompute.ISOcalc = self.AtomCompute.Append(G2G.wxID_ISODISP,'ISODISTORT mode values',

trunk/GSASIIphsGUI.py ¶

@@ -4246 +4246 @@
             print ("select one or more rows of atoms")
             G2frame.ErrorDialog('Select atom',"select one or more rows of atoms then redo")
+            
+    def OnFracSplit(event):
+        'Split atom frac accordintg to atom type & refined site fraction'    
+        cx,ct,cs,ci = getAtomPtrs(data)      
+        indx = getAtomSelections(Atoms,ct-1)
+        if indx:
+            atomData = data['Atoms']
+            colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
+            PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
+            if PE.ShowModal() == wx.ID_OK:
+                Atype2 = PE.Elem.strip()
+                AtomInfo2 = G2elem.GetAtomInfo(Atype2)
+                Z2 = AtomInfo2['Z']
+                B2 = AtomInfo2['Isotopes']['Nat. Abund.']['SL'][0]
+            PE.Destroy()
+            for ind in indx:
+                Aname1 = atomData[ind][ct-1]
+                Atype1 = G2elem.FixValence(atomData[ind][ct])
+                Afrac = atomData[ind][cx+3]
+                AtomInfo1 = G2elem.GetAtomInfo(Atype1)
+                if Atype1 == Atype2:
+                    print('ERROR - 2nd atom type must be different from selected atom')
+                    continue
+                Z1 = AtomInfo1['Z']
+                B1 = AtomInfo1['Isotopes']['Nat. Abund.']['SL'][0]
+                frac1 = (Z1*Afrac-Z2)/(Z1-Z2)
+                bfrac1 = (B1*Afrac-B2)/(B1-B2)
+                print(' For %s: X-ray based %s site fraction = %.3f, %s site fraction = %.3f'%(Aname1,Atype1,frac1,Atype2,(1.-frac1)))
+                print('        neutron based %s site fraction = %.3f, %s site fraction = %.3f\n'%(Atype1,bfrac1,Atype2,(1.-bfrac1)))
                         
     def OnValidProtein(event):
@@ -12635 +12664 @@
         G2frame.Bind(wx.EVT_MENU, OnDistAnglePrt, id=G2G.wxID_ATOMSPDISAGL)
         G2frame.Bind(wx.EVT_MENU, OnDistAngleHist, id=G2G.wxID_ATOMSBNDANGLHIST)
+        G2frame.Bind(wx.EVT_MENU, OnFracSplit, id=G2G.wxID_ATOMFRACSPLIT)
         G2frame.Bind(wx.EVT_MENU, OnDensity, id=G2G.wxID_ATOMSDENSITY)
         G2frame.Bind(wx.EVT_MENU, OnIsoDistortCalc, id=G2G.wxID_ISODISP)