The save_atom_site_id save frames contains a set of common attributes that apply to atom site labels and which automatically links to _atom_site.label. The attribute set also contains the following generic description:
This label is a unique identifier for a particular site in the
asymmetric unit of the crystal unit cell.
While this works in most cases, in some instances a different description might be preferred (e.g. COMCIFS/cif_restr#40) thus preventing the import of this save frame. This could maybe be resolved with import options (e.g. 'Ignore' on duplicates), however, this will ignore all duplicate attributes, not only the description.
I was wondering if it would make sense to define an new save frame that contains only the remaining core attributes, but not the description (and potentially no link to _atom_site.label). Going further, this save frame could then be imported both by save_atom_site_id and save_atom_site_label (from the same Attribute template file) thus respecting the single point of truth (SPOT) principle, however, I am unsure if this step is worth the additional introduced complexity in other places (import resolution).
Comments are very welcome.
The
save_atom_site_idsave frames contains a set of common attributes that apply to atom site labels and which automatically links to_atom_site.label. The attribute set also contains the following generic description:While this works in most cases, in some instances a different description might be preferred (e.g. COMCIFS/cif_restr#40) thus preventing the import of this save frame. This could maybe be resolved with import options (e.g. 'Ignore' on duplicates), however, this will ignore all duplicate attributes, not only the description.
I was wondering if it would make sense to define an new save frame that contains only the remaining core attributes, but not the description (and potentially no link to
_atom_site.label). Going further, this save frame could then be imported both bysave_atom_site_idandsave_atom_site_label(from the same Attribute template file) thus respecting the single point of truth (SPOT) principle, however, I am unsure if this step is worth the additional introduced complexity in other places (import resolution).Comments are very welcome.