Category computing

Category 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 
               for a more detailed description of computer programs and 
               their attribues, would be used instead.




Local Description

Select the computer programs used in the crystal 
structure analysis. If several programs were used at any step, enter 
the final one utilized.




Category Examples




Example 1:

    Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez and Solans [(1996). Acta
                Cryst. 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)'




Local Category Examples




Example 1:




    _computing.data_collection             'DENZO'
    _computing.data_reduction              'SCALEPACK'
    _computing.structure_solution          'PHASES'
    _computing.structure_refinement        'NUCLSQ'
    ;




Key Category Items

• _computing.entry_id



Items in Category computing

Item Name	Mandatory Code
_computing.entry_id	yes
_computing.cell_refinement	no
_computing.data_collection	no
_computing.data_reduction	no
_computing.molecular_graphics	no
_computing.publication_material	no
_computing.structure_refinement	no
_computing.structure_solution	no
_computing.ndb_structure_refinement_method	no
_computing.rcsb_data_reduction_ii	no
_computing.rcsb_data_reduction_ds	no


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This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
help@rcsb.rutgers.edu