<i>publCIF</i>: software for editing, validating and formatting crystallographic information files

TLDR

Crystallographic information files (CIFs) are essential for journal publication, and publCIF provides a dedicated application for creating, editing, and validating them. The authors developed publCIF as free software commissioned by the IUCr to aid authors in preparing CIFs for journal publication. publCIF implements syntax and dictionary validation, offers a web interface to the IUCr checkCIF service, and provides a graphical editor for raw or formatted CIFs, spreadsheet views, and integrated tools for reference parsing, spell checking, visualization, and image management. Binary installers for Linux, macOS, and Windows are provided.

Abstract

publCIF is 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 the checkCIF service 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 as via a number of convenience tools ( e.g. spreadsheet representations of looped data). Beyond file and data validation, publCIF provides access to resources to facilitate preparation of a structure report ( e.g. databases of author details, experimental data, standard references etc ., either distributed with the program or collected during its use), along with tools for reference parsing, spell checking, structure visualization and image management. publCIF was 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.