Changeset 2326 for trunk/GSASIIgrid.py

Timestamp:

Jun 15, 2016 9:21:13 PM (7 years ago)

Author:

vondreele

Message:

add more to angle calc

File:

• trunk/GSASIIgrid.py (modified) (3 diffs)

trunk/GSASIIgrid.py

@@ -2807 +2807 @@
 
     def AddNewAnglePseudoVar(event):
-        print 'Add bond angle pseudo-variable here - TBD'
         dlg = G2exG.AngleDialog(
             G2frame.dataDisplay,Phases,PSvarDict,
@@ -2813 +2812 @@
             VarLabel = "New Angle")
         if dlg.ShowModal() == wx.ID_OK:
-            obj = dlg.GetSelection()
+            pName,Oatom,Tatoms = dlg.GetSelection()
+            if Tatoms:
+                Phase = Phases[pName]
+                General = Phase['General']
+                cx,ct = General['AtomPtrs'][:2]
+                pId = Phase['pId']
+                SGData = General['SGData']
+                Atoms = Phase['Atoms']
+                aNames = [atom[ct-1] for atom in Atoms]
+                tIds = []
+                symNos = []
+                cellNos = []
+                oId = aNames.index(Oatom)
+                Tatoms = Tatoms.split(';')
+                for Tatom in Tatoms:
+                    sB = Tatom.find('(')+1
+                    symNo = 0
+                    if sB:
+                        sF = Tatom.find(')')
+                        symNo = int(Tatom[sB:sF])
+                    symNos.append(symNo)
+                    cellNo = [0,0,0]
+                    cB = Tatom.find('[')
+                    if cB>0:
+                        cF = Tatom.find(']')+1
+                        cellNo = eval(Tatom[cB:cF])
+                    cellNos.append(cellNo)
+                    tIds.append(aNames.index(Tatom.split('+')[0]))
+                # create an expression object
+                obj = G2obj.ExpressionObj()
+                obj.expression = 'Angle(%s,%s,\n%s)'%(Tatoms[0],Oatom,Tatoms[1])
+                obj.angle_dict = {'pId':pId,'SGData':SGData,'symNo':symNos,'cellNo':cellNos}
+                obj.angle_atoms = [oId,tIds]
         else: 
             dlg.Destroy()
@@ -2819 +2850 @@
         dlg.Destroy()
         if obj:
-            calcobj = G2obj.ExpressionCalcObj(obj)
-            Controls['SeqPseudoVars'][calcobj.eObj.expression] = obj
+            Controls['SeqPseudoVars'][obj.expression] = obj
             UpdateSeqResults(G2frame,data,G2frame.dataDisplay.GetSize()) # redisplay variables