Changeset 946 for trunk/exports


Ignore:
Timestamp:
Jun 11, 2013 10:08:43 AM (8 years ago)
Author:
toby
Message:

update self-docs, start work on constraints object

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/exports/G2cif.py

    r941 r946  
    394394        # the export process starts here
    395395        self.loadTree()
     396        # ====== move this later ==================================================
     397        #for key in self.OverallParms['Covariance']:
     398        #    print key
     399        #    print type(self.OverallParms['Covariance'][key])
     400        sigDict = dict(zip(
     401            self.OverallParms['Covariance']['varyList'],
     402            self.OverallParms['Covariance']['sig'])
     403                       )
     404        # get restraint info
     405        #restraintDict = self.OverallParms.get('Restraints',{})
     406        for i in  self.OverallParms['Constraints']:
     407            print i
     408            for j in self.OverallParms['Constraints'][i]:
     409                print j
     410        return
     411        parmDict = {}
     412        #G2mv.InitVars()
     413        # do constraint processing
     414        #try:
     415        #    groups,parmlist = G2mv.GroupConstraints(constrDict)
     416        #    G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList)
     417        #except:
     418        #    import GSASIIstrIO as G2stIO
     419        #    print ' *** ERROR - your constraints are internally inconsistent ***'
     420        #    errmsg, warnmsg = G2stIO.CheckConstraints(varyList,constrDict,fixedList)
     421        #    print 'Errors',errmsg
     422        #    if warnmsg: print 'Warnings',warnmsg
     423        #    raise Exception(' *** CIF creation aborted ***')
     424       
     425        # add the uncertainties into the esd dictionary (sigDict)
     426        #sigDict.update(G2mv.ComputeDepESD(
     427        #    self.OverallParms['Covariance']['covMatrix'],
     428        #    self.OverallParms['Covariance']['varyList'],
     429        #    parmDict))
     430
     431        return
     432
    396433        self.CIFdate = dt.datetime.strftime(dt.datetime.now(),"%Y-%m-%dT%H:%M")
    397434        # count phases, powder and single crystal histograms
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