publCIF: software for editing, validating and formatting crystallographic information files

Abstract

publCIFis an application designed for creating, editing and validating crystallographic information files (CIFs) that are used in journal publication. It validates syntax and dictionary-defined data attributes through internal routines, and also provides a web interface to thecheckCIFservice of the International Union of Crystallography (IUCr), which provides a full crystallographic analysis of the structural data. The graphical interface allows users to edit the CIF either in its `raw' ASCII form (using a text editor with context-sensitive data validation and input facilities) or as a formatted representation of a structure report (using a word-processing environment), as well asviaa number of convenience tools (e.g.spreadsheet representations of looped data). Beyond file and data validation,publCIFprovides access to resources to facilitate preparation of a structure report (e.g.databases of author details, experimental data, standard referencesetc., either distributed with the program or collected during its use), along with tools for reference parsing, spell checking, structure visualization and image management.publCIFwas commissioned by the IUCr, both as free software for authors and as a tool for in-house journal production; the tool for authors is described here. Binary distributions for Linux, MacOS and Windows operating systems are available.