Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

_atom_site.refinement_flags

Name:
'_atom_site.refinement_flags'

Definition:

   A concatenated series of single-letter codes which indicate the
   refinement restraints or constraints applied to this site.  This
   item should not be used.  It has been replaced by
   _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is
   retained in this dictionary only to provide compatibility with
   old CIFs.

Type: code

Mandatory item: no

Alias:
_atom_site_refinement_flags (cif_core.dic version 2.3)

Related items: _atom_site.refinement_flags_posn (replaces)
_atom_site.refinement_flags_adp (replaces)
_atom_site.refinement_flags_occupancy (replaces)

The data value must be one of the following:


. 		no refinement constraints

S 		special-position constraint on site

G 		rigid-group refinement of site

R 		riding-atom site attached to non-riding atom

D 		distance or angle restraint on site

T 		thermal displacement constraints

U 		Uiso or Uij restraint (rigid bond)

P 		partial occupancy constraint

Category: atom_site


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.