IUCr Crystallographic Information File

Contents

COMCIFS
Specification
Current dictionaries
Software and services
Documentation
Work in progress
Workshops and meetings

• Terms of Reference
• Current membership
• IUCr statement of policy on the use of CIF
• COMCIFS Discussion List
• Discussion List of the Core Dictionary Maintenance Group

• Version 1.1, working specification (posted 24 February 2003)
• The original paper describing the CIF standard

Ancillary notes

• Placeholders for unknown and inapplicable values
• Format of date/time strings
• Format of telephone/fax numbers
• Format of proper names
• Recommended abbreviations within data names

• Reserved prefixes for local dictionary extensions

• Core CIF Dictionary
• Macromolecular CIF Dictionary
• Powder CIF Dictionary
• Image CIF Dictionary from the imgCIF/CBF project for image data representation
• Symmetry CIF Dictionary
• Modulated Structures CIF Dictionary
• Electron Density CIF Dictionary

• Dictionary Definition Language (DDL)

• vcif, a CIF syntax checker
• QUASAR, a CIF syntax checking and file manipulation tool (33560 bytes)
• enCIFer Graphical editor tool for single or multi-block CIFs featuring:
  • Location and reporting of syntax/format violations using the current CIF core dictionary
  • Correction of syntax/format violations
  • Editing of existing individual data items or looped data items
  • Addition of new individual data items or looped data items
  • Addition of certain standard additional information via two data entry wizards:
    • Publication wizard - basic bibliographic information required by most journals and databases that accept CIF deposition documents
    • Data wizard - chemical, physical and crystallographic property information that enhances a CIF for journal or database deposition
  • 3D visualisation of structure(s) in a CIF
• CYCLOPS2, checks apparent data names in text files against their occurrence in one or more CIF dictionaries (requires CIFtbx2)

Software Libraries for Manipulating and Validating CIFs

• Converting Fortran Applications for Use with CIF
• CIFtbx2 Version 2.6.2 (including CYCLOPS2), a Fortran toolbox and dictionary checker capable of working with DDL1 and DDL2 compliant CIFs and dictionaries. Replaces:
  • CYCLOPS, a CIF dataname checker (against the original Core CIF dictionary only)
  • CIFtbx, a toolbox of Fortran routines for handling CIF data
• The mmCIF/DDL2 libraries produced by the Nucleic Acid Database Project at Rutgers University, New Jersey. Comprises:
  • CIFLIB - a C Language application progam interface
  • CIFPARSE - a library of access tools for mmCIF
  • CIFOBJ - a class library of mmCIF dictionary access tools

Visualisation Tools

• Mercury, from the Cambridge Crystallographic Data Base, allows visualisation and exploration of crystal structures from CIFs and other formats, as well as from the Crystal Structure Database. Available for Windows, Linux Intel, Solaris and SGI Irix platforms.
• RasMol, a visualisation program for macromolecules and small molecules for Unix, VMS, Windows and Mac platforms
• Ciffilter, a utility for viewing online CIFs. Requires Xtal_GX and Tcl/Tk
• ORTEP-3 for Windows (L. Farrugia, U. Glasgow)
• PLATON for Windows (L. Farrugia, U. Glasgow)

Conversion Utilities

• cif2sx, a CIF to SHELXL93 converter.
• DIFRAC, a package for translating diffractometer output from many systems to CIF.
• pdb2cif Version 2.3.7, a filter for translating PDB format files to mmCIF.
• cif2pdb Version 1.0.1, a filter for translating mmCIF to PDB format.

Validation Utilities

• PLATON for Unix/Linux (A. L. Spek, U. Utrecht)
• PLATON for Windows (L. Farrugia, U. Glasgow)
• IUCRVAL (L. Farrugia, U. Glasgow)

Miscellaneous

• Information on using checkcif and printcif, e-mail interfaces to the IUCr CIF checking and typesetting facilities for prospective authors to Acta Crystallographica
• CIFtex, the IUCr typesetting tool (compressed tar archive for Unix: 223411 bytes) [this requires QUASAR and TeX]

• The original paper describing the CIF standard
• Talk on `Standardization - portability of crystallographic data' presented to the Veszprem Computing School, 1992
• Description of how Acta Cryst. is typeset from CIFs
• Description of the Definition Language (DDL) used in CIF dictionaries
• Informal history of the DDL
• Most recent statistics of CIF submissions to Acta C
• IUCr Statement of policy

• Diffuse scattering CIF
• The purpose and scope of the powder diffraction CIF dictionary
• HHMI work on CIF
• CBMT work on CIF
• EMBL work on CIF
• CIF proposals from Jean Richelle and Alex Vagin
• CIF proposals for modulated structures by G. Madariaga (contribution to Aperiodic '94 conference)

• mmCIF Developers' Workshop, Rutgers University, New Jersey, USA, 17-19 October 1997
• 1996 IUCr Seattle Congress CIF Workshop
• CIF Workshop, Montréal, July 1995
• European Macromolecular Crystallographic Information (mmCIF) Workshop, Brussels, 7-8 Oct. 1994
• Some informal notes on the EEC data validation meeting at York, April 1993