Software tools and services available for CIF

CIF Validation Tools

• vcif, a CIF syntax checker
• QUASAR, a CIF syntax checking and file manipulation tool (33560 bytes)
• CYCLOPS2, checks apparent data names in text files against their occurrence in one or more CIF dictionaries (requires CIFtbx2)

Graphical editors

• enCIFer, from the Cambridge Crystallographic Data Centre. 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
• CIFEDIT was created to view and edit CIFs, with particular emphasis on files that contain multiple blocks, which are quite important in pdCIF. For DDL 1.4 version dictionaries, CIFEDIT can use information from the dictionaries to validate CIF data items, as well as display the definitions for these items. The program is distributed as part of the NCNR CIFTOOLS and runs on Windows, MacOS (OSX) and virtually all Unix and Linux platforms.

Software Libraries for Manipulating and Validating CIFs

• Converting Fortran Applications for Use with CIF
• CIFtbx Version 3.0.1, a Fortran toolbox and dictionary checker conformant to the CIF 1.1 specification. Updates CIFtbx2
• CIFtbx2 Version 2.6.4 (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 Centre, 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
• The pdCIFplot program is used to display powder diffraction data and optionally Rietveld fits reported in CIF format. The program is distributed as part of the NCNR CIFTOOLS and runs on Windows, MacOS (OSX) and virtually all Unix and Linux 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

• printCIF for Word, an embedded Visual Basic application suitable for CIF editing and formatting within a familiar PC-based word processing environment.
• 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: 304630 bytes) [this requires QUASAR and TeX]