Changeset 4361 for trunk/exports/G2export_CIF.py
- Timestamp:
- Mar 11, 2020 4:43:45 PM (3 years ago)
- File:
-
- 1 edited
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- Unmodified
- Added
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trunk/exports/G2export_CIF.py
r4289 r4361 1417 1417 ' '+datablockidDict[phasenam] 1418 1418 ) 1419 el se:1419 elif len(self.Phases) == 1: 1420 1420 # 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)+':' 1422 1424 WriteCIFitem(self.fp, '_refine_ls_R_F_factor ','%.5f'%(histblk[pfx+'Rf']/100.)) 1423 1425 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 1430 1435 1431 1436 if histblk['Instrument Parameters'][0]['Type'][1][1] == 'X':
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