Ignore:
Timestamp:
Mar 11, 2020 4:43:45 PM (23 months ago)
Author:
toby
Message:

fix hist CIF export, remove dev. ver of IntPDFtool

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/exports/G2export_CIF.py

    r4289 r4361  
    14171417                            '  '+datablockidDict[phasenam]
    14181418                            )
    1419             else:
     1419            elif len(self.Phases) == 1:
    14201420                # single phase in this histogram
    1421                 pfx = '0:'+str(hId)+':'
     1421                # get the phase number here
     1422                pId = self.Phases[list(self.Phases.keys())[0]]['pId']
     1423                pfx = str(pId)+':'+str(hId)+':'
    14221424                WriteCIFitem(self.fp, '_refine_ls_R_F_factor      ','%.5f'%(histblk[pfx+'Rf']/100.))
    14231425                WriteCIFitem(self.fp, '_refine_ls_R_Fsqd_factor   ','%.5f'%(histblk[pfx+'Rf^2']/100.))
    1424 
    1425             WriteCIFitem(self.fp, '_pd_proc_ls_prof_R_factor   ','%.5f'%(histblk['R']/100.))
    1426             WriteCIFitem(self.fp, '_pd_proc_ls_prof_wR_factor  ','%.5f'%(histblk['wR']/100.))
    1427             WriteCIFitem(self.fp, '_gsas_proc_ls_prof_R_B_factor ','%.5f'%(histblk['Rb']/100.))
    1428             WriteCIFitem(self.fp, '_gsas_proc_ls_prof_wR_B_factor','%.5f'%(histblk['wRb']/100.))
    1429             WriteCIFitem(self.fp, '_pd_proc_ls_prof_wR_expected','%.5f'%(histblk['wRmin']/100.))
     1426               
     1427            try:
     1428                WriteCIFitem(self.fp, '_pd_proc_ls_prof_R_factor   ','%.5f'%(histblk['R']/100.))
     1429                WriteCIFitem(self.fp, '_pd_proc_ls_prof_wR_factor  ','%.5f'%(histblk['wR']/100.))
     1430                WriteCIFitem(self.fp, '_gsas_proc_ls_prof_R_B_factor ','%.5f'%(histblk['Rb']/100.))
     1431                WriteCIFitem(self.fp, '_gsas_proc_ls_prof_wR_B_factor','%.5f'%(histblk['wRb']/100.))
     1432                WriteCIFitem(self.fp, '_pd_proc_ls_prof_wR_expected','%.5f'%(histblk['wRmin']/100.))
     1433            except KeyError:
     1434                pass
    14301435
    14311436            if histblk['Instrument Parameters'][0]['Type'][1][1] == 'X':
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