Changeset 3793


Ignore:
Timestamp:
Jan 22, 2019 2:05:27 PM (4 years ago)
Author:
toby
Message:

add density to CIF

Location:
trunk/exports
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • trunk/exports/G2export_CIF.py

    r3780 r3793  
    12281228                    txt = G2mth.ValEsd(val,min(defsig,prevsig),True)
    12291229                WriteCIFitem(self.fp, '_cell_'+lbl,txt)
     1230               
     1231            density = G2mth.getDensity(phasedict['General'])[0]
     1232            WriteCIFitem(self.fp, '_exptl_crystal_density_diffrn',
     1233                    G2mth.ValEsd(density,-0.001))                   
    12301234
    12311235            WriteCIFitem(self.fp, '_symmetry_cell_setting',

  • trunk/exports/template_phase.cif

    r1067 r3793  
    2020
    2121_exptl_crystal_F_000               ?
    22 _exptl_crystal_density_diffrn      ?
    2322_exptl_crystal_density_meas        ?
    2423_exptl_crystal_density_method      ?
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