Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category COMPUTING

Name:
'computing'

Description:

   Data items in the COMPUTING category record details about the
   computer programs used in the crystal structure analysis.

   Data items in this category would not, in general, be used in
   a macromolecular CIF.  The category SOFTWARE, which allows
   a more detailed description of computer programs and
   their attributes to be given, would be used instead.

Example:

Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417].
 
    _computing.data_collection      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.cell_refinement      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.data_reduction       'CFEO (Solans, 1978)'
    _computing.structure_solution   'SHELXS86 (Sheldrick, 1990)'
    _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'
    _computing.molecular_graphics   'ORTEPII (Johnson, 1976)'
    _computing.publication_material 'PARST (Nardelli, 1983)'



Category groups:
    inclusive_group
    computing_group
Category key:
    _computing.entry_id

Mandatory category: no