Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category SOFTWARE

Name:
'software'

Description:

   Data items in the SOFTWARE category record details about
   the software used in the structure analysis, which implies
   any software used in the generation of any data items
   associated with the structure determination and
   structure representation.

   These data items allow computer programs to be referenced
   in more detail than data items in the COMPUTING category do.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    loop_
    _software.name
    _software.version
    _software.date
    _software.type
    _software.contact_author
    _software.contact_author_email
    _software.location
    _software.classification
    _software.citation_id
    _software.language
    _software.compiler_name
    _software.compiler_version
    _software.hardware
    _software.os
    _software.os_version
    _software.dependencies
    _software.mods
    _software.description
       Prolsq   unknown  .   program   'Wayne A. Hendrickson'  ?
       'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/'
       refinement ref5  Fortran
       'Convex Fortran' v8.0 'Convex C220' ConvexOS  v10.1
       'Requires that Protin be run first'    optimized
       'restrained least-squares refinement'


Category groups:
    inclusive_group
    computing_group
Category keys:
    _software.name
    _software.version

Mandatory category: no


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.