Changeset 2786
- Timestamp:
- Apr 16, 2017 4:16:30 PM (6 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIgrid.py
r2780 r2786 3958 3958 Types += [wg.GRID_VALUE_FLOAT+':10,3',] 3959 3959 # add % change in Chi^2 in last cycle 3960 if histNames[0][:4] not in ['SASD','IMG ' ] and Controls.get('ShowCell'):3960 if histNames[0][:4] not in ['SASD','IMG ','REFD'] and Controls.get('ShowCell'): 3961 3961 G2frame.colList += [[100.*data[name]['Rvals'].get('DelChi2',-1) for name in histNames]] 3962 3962 G2frame.colSigs += [None] … … 4218 4218 G2frame.dataFrame.setSizePosLeft([700,350]) 4219 4219 # highlight unconverged shifts 4220 if histNames[0][:4] not in ['SASD','IMG ' ]:4220 if histNames[0][:4] not in ['SASD','IMG ','REFD',]: 4221 4221 for row,name in enumerate(histNames): 4222 4222 deltaChi = G2frame.SeqTable.GetValue(row,deltaChiCol) … … 4671 4671 prfx = G2frame.PatternTree.GetItemText(item).split()[0] 4672 4672 prfx1 = G2frame.PatternTree.GetItemText(parentID).split()[0] 4673 if prfx in ('IMG','PKS','PWDR','SASD','HKLF','PDF', ):4673 if prfx in ('IMG','PKS','PWDR','SASD','HKLF','PDF','refd',): 4674 4674 G2frame.dataFrame.helpKey = prfx 4675 elif prfx1 in ('IMG','PKS','PWDR','SASD','HKLF','PDF', ):4675 elif prfx1 in ('IMG','PKS','PWDR','SASD','HKLF','PDF','REFD',): 4676 4676 suffix = G2frame.PatternTree.GetItemText(item) 4677 4677 suffix1 = suffix.split()[0] -
trunk/GSASIIpwd.py
r2785 r2786 1989 1989 for parm in ['Thick','Rough','DenMul','Mag SLD','iDenMul']: 1990 1990 if parm in layer: 1991 layer[parm][0] = parmDict[cid+parm] 1991 if parm == 'Rough': 1992 layer[parm][0] = abs(parmDict[cid+parm]) #make positive 1993 else: 1994 layer[parm][0] = parmDict[cid+parm] 1992 1995 line += ' %s: %.3f'%(parm,layer[parm][0]) 1993 1996 if cid+parm in varyList: … … 2062 2065 if varyList: 2063 2066 if data['Minimizer'] == 'LMLS': 2064 result = so.leastsq(calcREFD,values,full_output=True,epsfcn=1.e-8, #ftol=Ftol,2067 result = so.leastsq(calcREFD,values,full_output=True,epsfcn=1.e-8,ftol=1.e-6, 2065 2068 args=(Q[Ibeg:Ifin],Io[Ibeg:Ifin],wtFactor*wt[Ibeg:Ifin],Qsig[Ibeg:Ifin],parmDict,varyList)) 2066 2069 parmDict.update(zip(varyList,result[0])) … … 2128 2131 indx = Negs.nonzero() 2129 2132 name = varyList[indx[0][0]] 2130 if name != 'FltBack' and name.split(';')[1] in ['Thick', 'Rough']:2133 if name != 'FltBack' and name.split(';')[1] in ['Thick',]: 2131 2134 Msg += ' negative coefficient for '+name+'!' 2132 2135 raise ValueError -
trunk/GSASIIpwdGUI.py
r2785 r2786 559 559 Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential peak fit results') 560 560 SeqResult = {'SeqPseudoVars':{},'SeqParFitEqList':[]} 561 SeqResult['histNames'] = names 561 562 Reverse = False 562 563 CopyForward = False … … 4171 4172 SeqResult = {} 4172 4173 Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential SASD results') 4173 SeqResult['histNames'] = choices4174 SeqResult['histNames'] = names 4174 4175 SeqResult = {'SeqPseudoVars':{},'SeqParFitEqList':[]} 4175 4176 else: … … 4840 4841 SeqResult = {} 4841 4842 Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential REFD results') 4842 SeqResult['histNames'] = choices4843 4843 SeqResult = {'SeqPseudoVars':{},'SeqParFitEqList':[]} 4844 SeqResult['histNames'] = names 4844 4845 else: 4845 4846 dlg.Destroy() … … 4872 4873 if i and CopyForward: 4873 4874 G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Models'),JModel) 4874 IProfDict,IProfile = G2frame.PatternTree.GetItemPyData( Id)[:2]4875 IProfDict,IProfile = G2frame.PatternTree.GetItemPyData(sId)[:2] 4875 4876 IModel = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Models')) 4876 ISubstances = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Substances')) 4877 ISubstances = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Substances'))['Substances'] 4877 4878 ILimits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,sId, 'Limits')) 4878 4879 IfOK,result,varyList,sig,Rvals,covMatrix,parmDict,Msg = G2pwd.REFDRefine(IProfile,IProfDict,Inst,ILimits,ISubstances,IModel)
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