Changeset 1517

Timestamp:

Oct 4, 2014 11:47:43 AM (9 years ago)

Author:

vondreele

Message:

fix UpdateSeqResults? to treat varying Sample parameters correctly in pseudovariables

File:

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

trunk/GSASIIgrid.py

@@ -4662 +4662 @@
         return parmDict
 
-    def EvalPSvarDeriv(calcobj,parmDict,var,ESD):
+    def EvalPSvarDeriv(calcobj,parmDict,sampleDict,var,ESD):
         '''Evaluate an expression derivative with respect to a
         GSAS-II variable name.
@@ -4675 +4675 @@
         results = []
         phaselist = []
+        VparmDict = sampleDict.copy()
         for incr in step,-step:
-            VparmDict = parmDict.copy()            
+            VparmDict.update(parmDict.copy())           
             # as saved, the parmDict has updated 'A[xyz]' values, but 'dA[xyz]'
             # values are not zeroed: fix that!
@@ -4684 +4685 @@
             # generate the atom positions and the direct & reciprocal cell values now, because they might
             # needed to evaluate the pseudovar
-            for item in VparmDict: 
+            for item in VparmDict:
+                if item in sampleDict:
+                    continue 
                 if ':' not in item: continue
                 key = item.split(':')
@@ -5082 +5085 @@
         colLabels += [key]
         Types += [wg.GRID_VALUE_FLOAT,]
+    sampleDict = {}
+    for i,name in enumerate(histNames):
+        sampleDict[name] = dict(zip(sampleParms.keys(),[sampleParms[key][i] for key in sampleParms.keys()])) 
     # add unique cell parameters
     if Controls.get('ShowCell',False):
@@ -5170 +5176 @@
             G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList,parmDict,SeqHist=ihst)
             derivs = np.array(
-                [EvalPSvarDeriv(calcobj,parmDict.copy(),var,ESD)
+                [EvalPSvarDeriv(calcobj,parmDict.copy(),sampleDict[name],var,ESD)
                  for var,ESD in zip(varyList,sigs)]
                 )
@@ -5177 +5183 @@
                 ))
             PSvarDict = parmDict.copy()
+            PSvarDict.update(sampleDict[name])
             UpdateParmDict(PSvarDict)
             calcobj.UpdateDict(PSvarDict)