Changeset 4723

Timestamp:

Jan 5, 2021 4:22:19 PM (3 years ago)

Author:

vondreele

Message:

add automatic valence bond sum calculator to dist/angle calculator in Atoms tab

Location:

trunk

Files:

• GSASIIstrMain.py (modified) (3 diffs)
• atmdata.py (modified) (1 diff)

trunk/GSASIIstrMain.py

@@ -37 +37 @@
 import GSASIIobj as G2obj
 import GSASIIfiles as G2fil
+import GSASIIElem as G2elem
+import atmdata
 
 sind = lambda x: np.sin(x*np.pi/180.)
@@ -1019 +1021 @@
             line += '%12s'%(AtomLabels[dist[0]].center(12))
         MyPrint('  To       cell +(sym. op.)      dist.  '+line.rstrip())
+        BVS = {}
+        BVdat = {}
+        Otyp = G2elem.FixValence(Oatom[2]).split('+')[0].split('-')[0]
+        BVox = [BV for BV in atmdata.BVSoxid[Otyp] if '+' in BV]
+        if len(BVox):
+            BVS = {BV:0.0 for BV in BVox}
+            BVdat = {BV:dict(zip(['O','F','Cl'],atmdata.BVScoeff[BV])) for BV in BVox}
+            pvline = 'Bond Valence sums for: '
         for i,dist in enumerate(Dist):
             line = ''
@@ -1035 +1045 @@
             else:
                 val = '%8.4f'%(dist[3])
+            if len(BVox):
+                Tatm = G2elem.FixValence(DisAglData['TargAtoms'][dist[0]][2]).split('-')[0]
+                if Tatm in ['O','F','Cl']:
+                    for BV in BVox:
+                        BVS[BV] += np.exp((BVdat[BV][Tatm]-dist[3])/0.37)                
             tunit = '[%2d%2d%2d]'% dist[1]
             MyPrint(('  %8s%10s+(%4d) %12s'%(AtomLabels[dist[0]].ljust(8),tunit.ljust(10),dist[2],val.center(12)))+line.rstrip())
+        if len(BVox):
+            MyPrint(80*'*')
+            for BV in BVox:
+                pvline += ' %s: %.3f  '%(BV,BVS[BV])
+            MyPrint(pvline)
 
 def DisAglTor(DATData):

trunk/atmdata.py

@@ -403 +403 @@
     'Lu':['Lu+3',],
     'Mg':['Mg+2',],
-    'Mn':['Mn+2','Mn+3',',Mn+4','Mn+7',],
+    'Mn':['Mn+2','Mn+3','Mn+4','Mn+7',],
     'Mo':['Mo+6',],
     'N' :['N+5','N+3','N-3',],