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Replace 'restr_label' with 'atom_site_id' in label imports #10

@vaitkus

Description

@vaitkus

The following data items import the restr_label save frame:

  • _restr_angle.atom_site_label_*
  • _restr_distance.atom_site_label_*
  • _restr_distance_min.atom_site_label_*
  • _restr_equal_angle.atom_site_label_*
  • _restr_equal_distance.atom_site_label_*
  • _restr_equal_torsion.atom_site_label_*
  • _restr_torsion.atom_site_label_*
  • _restr_u_rigid.atom_site_label_*
  • _restr_u_similar.atom_site_label_*

The human-readable description of restr_label from templ_attr.cif file reads:

      Labels of atom sites subtending distance or angle. Atom 2 is the apex for
      angular restraints.

Probably it is good enough, although I am unsure if it covers the _restr_u_* data items.

However, the same templ_attr.cif file contains a more generalised description of the atom label in save frame atom_site_id. The description of this save frame reads:

     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.

This description does not provide information on atom 2 being the apex, however, this information can (and currently is) provided in the definition of the RESTR_ANGLE category. All other attributes of these save frames are identical/equivalent (the Encode purpose should be changed to Link in restr_label). As such, I suggest we switch from restr_label to atom_site_id and remove restr_label from templ_attr.cif altogether.

@jamesrhester, @nautolycus is this ok, or is there a reason to keep these definitions separate?

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