Changeset 2786

Timestamp:

Apr 16, 2017 4:16:30 PM (5 years ago)

Author:

vondreele

Message:

fix seq REFD results display
fix 'Rough' problems

Location:

trunk

Files:

• GSASIIgrid.py (modified) (3 diffs)
• GSASIIpwd.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (4 diffs)

trunk/GSASIIgrid.py

@@ -3958 +3958 @@
         Types += [wg.GRID_VALUE_FLOAT+':10,3',]
     # add % change in Chi^2 in last cycle
-    if histNames[0][:4] not in ['SASD','IMG '] and Controls.get('ShowCell'):
+    if histNames[0][:4] not in ['SASD','IMG ','REFD'] and Controls.get('ShowCell'):
         G2frame.colList += [[100.*data[name]['Rvals'].get('DelChi2',-1) for name in histNames]]
         G2frame.colSigs += [None]
@@ -4218 +4218 @@
         G2frame.dataFrame.setSizePosLeft([700,350])
     # highlight unconverged shifts 
-    if histNames[0][:4] not in ['SASD','IMG ']:
+    if histNames[0][:4] not in ['SASD','IMG ','REFD',]:
         for row,name in enumerate(histNames):
             deltaChi = G2frame.SeqTable.GetValue(row,deltaChiCol)
@@ -4671 +4671 @@
         prfx = G2frame.PatternTree.GetItemText(item).split()[0]
         prfx1 = G2frame.PatternTree.GetItemText(parentID).split()[0]
-        if prfx in ('IMG','PKS','PWDR','SASD','HKLF','PDF',):
+        if prfx in ('IMG','PKS','PWDR','SASD','HKLF','PDF','refd',):
             G2frame.dataFrame.helpKey = prfx
-        elif prfx1 in ('IMG','PKS','PWDR','SASD','HKLF','PDF',):
+        elif prfx1 in ('IMG','PKS','PWDR','SASD','HKLF','PDF','REFD',):
             suffix = G2frame.PatternTree.GetItemText(item)
             suffix1 = suffix.split()[0]

trunk/GSASIIpwd.py

@@ -1989 +1989 @@
             for parm in ['Thick','Rough','DenMul','Mag SLD','iDenMul']:
                 if parm in layer:
-                    layer[parm][0] = parmDict[cid+parm]
+                    if parm == 'Rough':
+                        layer[parm][0] = abs(parmDict[cid+parm])    #make positive
+                    else:
+                        layer[parm][0] = parmDict[cid+parm]
                     line += ' %s: %.3f'%(parm,layer[parm][0])
                     if cid+parm in varyList:
@@ -2062 +2065 @@
     if varyList:
         if data['Minimizer'] == 'LMLS': 
-            result = so.leastsq(calcREFD,values,full_output=True,epsfcn=1.e-8,   #ftol=Ftol,
+            result = so.leastsq(calcREFD,values,full_output=True,epsfcn=1.e-8,ftol=1.e-6,
                 args=(Q[Ibeg:Ifin],Io[Ibeg:Ifin],wtFactor*wt[Ibeg:Ifin],Qsig[Ibeg:Ifin],parmDict,varyList))
             parmDict.update(zip(varyList,result[0]))
@@ -2128 +2131 @@
             indx = Negs.nonzero()
             name = varyList[indx[0][0]]
-            if name != 'FltBack' and name.split(';')[1] in ['Thick','Rough']:
+            if name != 'FltBack' and name.split(';')[1] in ['Thick',]:
                 Msg += ' negative coefficient for '+name+'!'
                 raise ValueError

trunk/GSASIIpwdGUI.py

@@ -559 +559 @@
             Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential peak fit results')
         SeqResult = {'SeqPseudoVars':{},'SeqParFitEqList':[]}
+        SeqResult['histNames'] = names
         Reverse = False
         CopyForward = False
@@ -4171 +4172 @@
                 SeqResult = {}
                 Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential SASD results')
-            SeqResult['histNames'] = choices
+            SeqResult['histNames'] = names
             SeqResult = {'SeqPseudoVars':{},'SeqParFitEqList':[]}
         else:
@@ -4840 +4841 @@
                 SeqResult = {}
                 Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential REFD results')
-            SeqResult['histNames'] = choices
             SeqResult = {'SeqPseudoVars':{},'SeqParFitEqList':[]}
+            SeqResult['histNames'] = names
         else:
             dlg.Destroy()
@@ -4872 +4873 @@
                 if i and CopyForward:
                     G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Models'),JModel)
-                IProfDict,IProfile = G2frame.PatternTree.GetItemPyData(Id)[:2]
+                IProfDict,IProfile = G2frame.PatternTree.GetItemPyData(sId)[:2]
                 IModel = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Models'))
-                ISubstances = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Substances'))
+                ISubstances = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Substances'))['Substances']
                 ILimits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Limits'))
                 IfOK,result,varyList,sig,Rvals,covMatrix,parmDict,Msg = G2pwd.REFDRefine(IProfile,IProfDict,Inst,ILimits,ISubstances,IModel)