Changeset 2316 for trunk/GSASIIobj.py

Timestamp:

Jun 12, 2016 8:22:48 PM (7 years ago)

Author:

toby

Message:

prototype distance calc.

File:

• trunk/GSASIIobj.py (modified) (6 diffs)

trunk/GSASIIobj.py

@@ -1661 +1661 @@
         (list of 1-3 str values)'''
 
+        self.distance_stuff = None  # to be used for defining atom distances
+        self.distance_atoms = None  # to be used for defining atom distances
+
     def LoadExpression(self,expr,exprVarLst,varSelect,varName,varValue,varRefflag):
         '''Load the expression and associated settings into the object. Raises
@@ -1939 +1942 @@
             if not isinstance(self.eObj.assgnVars[v], basestring):
                 self.eObj.assgnVars[v] = self.eObj.assgnVars[v][0]
+        self.parmDict = {}
+        '''A copy of the parameter dictionary, for distance and angle computation
+        '''
 
     def SetupCalc(self,parmDict):
@@ -1944 +1950 @@
         Adds the free parameter values to the parameter dict (parmDict).
         '''
+        if self.eObj.expression.startswith('Dist'):
+            return
         self.fxnpkgdict = self.eObj.CheckVars()
         # all is OK, compile the expression
@@ -2011 +2019 @@
         :param list parmDict: a dict of values some of which may be in use here
         '''
+        if self.eObj.expression.startswith('Dist'):
+            self.parmDict = parmDict
+            return
         for var in parmDict:
             if var in self.lblLookup:
@@ -2030 +2041 @@
         then the result will be ``4.0``.
         '''
+        if self.eObj.expression.startswith('Dist'):
+            dist = 0
+            #dist = CalcDist(self.eObj.distance_stuff, self.eObj.distance_atoms, self.parmDict)
+            return dist 
         if self.compiledExpr is None:
             raise Exception,"EvalExpression called before SetupCalc"
@@ -2061 +2076 @@
     obj.freeVars =  {'A': [u'A', 0.5, True]}
     #obj.CheckVars()
+    calcobj = ExpressionCalcObj(obj)
+
+    obj1 = ExpressionObj()
+    obj1.expression = "A*np.exp(B)"
+    obj1.assgnVars =  {'B': '0::Afrac:*'}
+    obj1.freeVars =  {'A': [u'Free Prm A', 0.5, True]}
+    #obj.CheckVars()
+    calcobj1 = ExpressionCalcObj(obj1)
+
+    obj2 = ExpressionObj()
+    obj2.distance_stuff = np.array([[0,1],[1,-1]])
+    obj2.expression = "Dist(1,2)"
+    GSASIIpath.InvokeDebugOpts()
     parmDict2 = {'0::Afrac:0':[0.0,True], '0::Afrac:1': [1.0,False]}
-    calcobj = ExpressionCalcObj(obj)
+    calcobj2 = ExpressionCalcObj(obj2)
+    calcobj2.SetupCalc(parmDict2)
+    showEQ(calcobj2)
+    
+    parmDict1 = {'0::Afrac:0':1.0, '0::Afrac:1': 1.0}
+    print '\nDict = ',parmDict1
+    calcobj.SetupCalc(parmDict1)
+    showEQ(calcobj)
+    calcobj1.SetupCalc(parmDict1)
+    showEQ(calcobj1)
+
+    parmDict2 = {'0::Afrac:0':[0.0,True], '0::Afrac:1': [1.0,False]}
+    print 'Dict = ',parmDict2
     calcobj.SetupCalc(parmDict2)
     showEQ(calcobj)
-
-    obj.expression = "A*np.exp(B)"
-    obj.assgnVars =  {'B': '0::Afrac:*'}
-    obj.freeVars =  {'A': [u'Free Prm A', 0.5, True]}
-    #obj.CheckVars()
-    parmDict1 = {'0::Afrac:0':1.0, '0::Afrac:1': 1.0}
-    calcobj = ExpressionCalcObj(obj)
-    calcobj.SetupCalc(parmDict1)
-    showEQ(calcobj)
-
-    calcobj.SetupCalc(parmDict2)
-    showEQ(calcobj)
+    calcobj1.SetupCalc(parmDict2)
+    showEQ(calcobj1)
+    calcobj2.SetupCalc(parmDict2)
+    showEQ(calcobj2)