Changeset 2326

Timestamp:

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

Author:

vondreele

Message:

add more to angle calc

Location:

trunk

Files:

• GSASIIexprGUI.py (modified) (4 diffs)
• GSASIIgrid.py (modified) (3 diffs)
• GSASIImath.py (modified) (1 diff)
• GSASIIobj.py (modified) (3 diffs)

trunk/GSASIIexprGUI.py

@@ -830 +830 @@
         dlg.Destroy()
         self.Oatom = ''
-        self.Tatoms = ['','']
+        self.Tatoms = ''
         self.Draw()
 
@@ -851 +851 @@
             wx.CallAfter(self.Draw)            
 
-        def OnTargAtom(event):
+        def OnTargAtoms(event):
             Obj = event.GetEventObject()
-            self.Tatom = Obj.GetValue()
+            self.Tatoms = Obj.GetValue()
             wx.CallAfter(self.Draw)
 
@@ -880 +880 @@
         atomSizer.Add(origAtom,0,WACV)        
         mainSizer.Add(atomSizer)
-        mainSizer.Add(wx.StaticText(self.panel,label=' A-O-B angle for A,B: '),0,WACV)
         neigh = []
         if self.Oatom:
-#            GSASIIpath.IPyBreak()
-            neigh = G2mth.FindAllNeighbors(Phase,self.Oatom,aNames)
-        bNames = ['',]
-        if neigh:
-            bNames = [item[0]+' d=%.3f'%(item[1]) for item in neigh[0]]
+            neigh = G2mth.FindAllNeighbors(Phase,self.Oatom,aNames)[0]
+            mainSizer.Add(wx.StaticText(self.panel,label=' A-O-B angle for A,B: '),0,WACV)
+            bNames = ['',]
+            if neigh:
+#                GSASIIpath.IPyBreak()
+                for iA,aName in enumerate(neigh):
+                    for cName in neigh[iA+1:]:
+                        bNames.append('%s;%s'%(aName[0].replace(' ',''),cName[0].replace(' ','')))
+                targAtoms = wx.ComboBox(self.panel,value=self.Tatoms,choices=bNames,
+                    style=wx.CB_READONLY|wx.CB_DROPDOWN)
+                targAtoms.Bind(wx.EVT_COMBOBOX,OnTargAtoms)
+                mainSizer.Add(targAtoms,0,WACV)
 
 
@@ -907 +913 @@
 
     def GetSelection(self):
-        return []
+        return self.pName,self.Oatom,self.Tatoms
 
     def OnOk(self,event):

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
             

trunk/GSASIImath.py

@@ -1589 +1589 @@
     return Dist,sig
 
-def CalcAngle(distance_dict, distance_atoms, parmDict):
+def CalcAngle(angle_dict, angle_atoms, parmDict):
     if not len(parmDict):
         return 0.
-
-    return 0.   #angle
+    pId = angle_dict['pId']
+    pfx = '%d::'%(pId)
+    A = [parmDict['%s::A%d'%(pId,i)] for i in range(6)]
+    Amat = G2lat.cell2AB(G2lat.A2cell(A))[0]
+    Oxyz = [parmDict['%s::A%s:%d'%(pId,x,angle_atoms[0])] for x in ['x','y','z']]
+    Axyz = [parmDict['%s::A%s:%d'%(pId,x,angle_atoms[1][0])] for x in ['x','y','z']]
+    Bxyz = [parmDict['%s::A%s:%d'%(pId,x,angle_atoms[1][1])] for x in ['x','y','z']]
+    ABxyz = [Axyz,Bxyz]
+    symNo = angle_dict['symNo']
+    for i in range(2):
+        inv = 1
+        if symNo[i] < 0:
+            inv = -1
+            symNo[i] *= -1
+        cen = symNo[i]/100
+        op = symNo[i]%100-1
+        M,T = angle_dict['SGData']['SGOps'][op]
+        D = T*inv+angle_dict['SGData']['SGCen'][cen]
+        D += angle_dict['cellNo'][i]
+        ABxyz[i] = np.inner(M*inv,ABxyz[i])+D
+        ABxyz[i] = np.inner(Amat,(ABxyz[i]-Oxyz))
+        dist = np.sqrt(np.sum(ABxyz[i]**2))
+        if not dist:
+            return 0.
+        ABxyz[i] /= dist
+    angle = acosd(np.sum(ABxyz[0]*ABxyz[1]))
+    return angle
 
 def getSyXYZ(XYZ,ops,SGData):

trunk/GSASIIobj.py

@@ -1953 +1953 @@
         Adds the free parameter values to the parameter dict (parmDict).
         '''
-        if self.eObj.expression.startswith('Dist'):
+        if self.eObj.expression.startswith('Dist') or self.eObj.expression.startswith('Angle'):
             return
         self.fxnpkgdict = self.eObj.CheckVars()
@@ -2022 +2022 @@
         :param list parmDict: a dict of values some of which may be in use here
         '''
-        if self.eObj.expression.startswith('Dist'):
+        if self.eObj.expression.startswith('Dist') or self.eObj.expression.startswith('Angle'):
             self.parmDict = parmDict
             return
@@ -2051 +2051 @@
             #self.su = G2mth.CalcDistSu(self.eObj.distance_dict, self.eObj.distance_atoms, self.parmDict)
             return dist
+        elif self.eObj.expression.startswith('Angle'):
+            angle = 0
+            dist = G2mth.CalcAngle(self.eObj.angle_dict, self.eObj.angle_atoms, self.parmDict)
+            return angle
         if self.compiledExpr is None:
             raise Exception,"EvalExpression called before SetupCalc"