Crystallographic Information and Data Management

A Satellite Workshop to the 28th European Crystallographic Meeting

University of Warwick, Coventry, England
August 23-24, 2013


Resources

Software

Software for use by Workshop participants - complete bundle contains JsCifBrowser, a JavaScript-based web browser application for evaluating dREL methods; DDLm and core CIF dictionary implemented in DDLm; suite of dictionary checking and management tools (Fortran): DDLM_30apr13.zip (3.4 MB download)

 

Supporting materials

The following handouts will be distributed to participants in their Workshop folders.

 

Literature

The following articles provide important background information for participants.

STAR File extensions and DDLm 

Extensions to the STAR File Syntax. Nick Spadaccini and Sydney R. Hall (2012) J. Chem. Inf. Model. 52, 1901-1906 DOI: 10.1021/ci300074v

DDLm: A New Dictionary Definition Language. Nick Spadaccini and Sydney R. Hall (2012). J. Chem. Inf. Model. 52,  1907-1916 DOI: 10.1021/ci300075z

dREL: A Relational Expression Language for Dictionary Methods. Nick Spadaccini, Ian R. Castleden, Doug du Boulay and Sydney R. Hall (2012). J. Chem. Inf. Model. 52,  1917-1925 DOI: 10.1021/ci300076w

Dictionary content

General considerations when defining a CIF data item. B. McMahon (2006). International Tables for Crystallography  Vol. G, ch. 3.1, pp. 73-91 DOI: 10.1107/97809553602060000733