Changeset 2786 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Apr 16, 2017 4:16:30 PM (5 years ago)
Author:
vondreele
Message:

fix seq REFD results display
fix 'Rough' problems

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIpwd.py

    r2785 r2786  
    19891989            for parm in ['Thick','Rough','DenMul','Mag SLD','iDenMul']:
    19901990                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]
    19921995                    line += ' %s: %.3f'%(parm,layer[parm][0])
    19931996                    if cid+parm in varyList:
     
    20622065    if varyList:
    20632066        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,
    20652068                args=(Q[Ibeg:Ifin],Io[Ibeg:Ifin],wtFactor*wt[Ibeg:Ifin],Qsig[Ibeg:Ifin],parmDict,varyList))
    20662069            parmDict.update(zip(varyList,result[0]))
     
    21282131            indx = Negs.nonzero()
    21292132            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',]:
    21312134                Msg += ' negative coefficient for '+name+'!'
    21322135                raise ValueError
Note: See TracChangeset for help on using the changeset viewer.