Changeset 1035 for trunk/exports


Ignore:
Timestamp:
Aug 15, 2013 11:32:19 AM (8 years ago)
Author:
vondreele
Message:

further adventures in residual reporting in cif files
hId & pId must be taken from least squares run - put in appropriate places & used by G2cif.py

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/exports/G2cif.py

    r1030 r1035  
    3838reload(G2stMn)
    3939
    40 DEBUG = False    #True to skip printing of reflection/powder profile lists
     40DEBUG = True    #True to skip printing of reflection/powder profile lists
    4141
    4242def getCallerDocString(): # for development
     
    145145            # include an overall profile r-factor, if there is more than one powder histogram
    146146            if len(self.powderDict) > 1:
    147                 WriteCIFitem('\n# OVERALL POWDER R-FACTOR')
     147                WriteCIFitem('\n# OVERALL WEIGHTED R-FACTOR')
    148148                try:
    149149                    R = '%.3f'%(self.OverallParms['Covariance']['Rvals']['Rwp'])
     
    865865                WriteCIFitem('_diffrn_radiation_wavelength',G2mth.ValEsd(lam1,slam1))
    866866
    867 
    868867            if not oneblock:
    869868                if not phasebyhistDict.get(histlbl):
     
    874873                                 '\n\t_pd_phase_id' +
    875874                                 '\n\t_pd_phase_block_id' +
    876                                  '\n\t_pd_phase_mass_%')
     875                                 '\n\t_pd_phase_mass_%' +
     876                                 '\n\t_refine_ls_R_F_factor' +
     877                                 '\n\t_refine_ls_R_Fsqd_factor')
    877878                    wtFrSum = 0.
    878879                    for phasenam in phasebyhistDict.get(histlbl):
     
    894895                            str(self.Phases[phasenam]['pId']) +
    895896                            '  '+datablockidDict[phasenam]+
    896                             '  '+G2mth.ValEsd(wtFr,sig)
     897                            '  '+G2mth.ValEsd(wtFr,sig) +
     898                            '  '+G2mth.ValEsd(histblk[pfx+'Rf'],-.009)
     899                            '  '+G2mth.ValEsd(histblk[pfx+'Rf^2'],-.009)
    897900                            )
    898901
    899902            # TODO: this will need help from Bob
    900903            # WriteCIFitem('_pd_proc_ls_prof_R_factor','?')
    901             # WriteCIFitem('_pd_proc_ls_prof_wR_factor','?')
    902             # WriteCIFitem('_pd_proc_ls_prof_wR_expected','?')
    903             # WriteCIFitem('_refine_ls_R_Fsqd_factor','?')
     904            WriteCIFitem('_pd_proc_ls_prof_wR_factor','%.3f'%(histblk['wR']))
     905            WriteCIFitem('_pd_proc_ls_prof_wR_expected','?')
    904906
    905907            if histblk['Instrument Parameters'][0]['Type'][1][1] == 'X':
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