Commission on Crystallographic Computing

COMPCOMM Chairman’s Message

In the sixties of the last century, when I started to write my own crystallographic software (on papertape), to be executed on a 1MHz air-conditioned room filling 'personal computer' in a language called ALGOL, we were largely unaware of similar but largely incompatible developments in other crystallographic departments. One of the important tasks of the IUCr computing commission in that period was to bring people working on crystallographic software together in order to exchange experience and ideas that turned out to be successful. The practical format for this was the crystallographic computing school that was organised in conjunction with the triannual IUCr congress. The concrete output of such a school was in the form of a book in which the various useful algorithms were described that were implemented on a particular platform. Others could subsequently use those successful algorithms in there own software. Much of the (early) SHELX source code can be understood with reference to those publications. Much has changed since that time and for that matter the role of the IUCr Computing Commission.  Few young crystallographers are nowadays capable to read the (FORTRAN) source code of widely used programs such as the SHELXL refinement program and thus unable to modify it to suite their new application. A lot of currently available software is in binary format only and thus not extendable and with a build-in finite lifetime.  Many of the pioneers in the field have now retired or will so soon. A new generation of knowledgeable scientific research software developers has to be trained in order to balance the current trend of commercial black-box software.

The new computing commission elected during the IUCr meeting in Geneva has choosen to provide a platform of easy information exchange using the rich facilities of the Internet. Thanks to the efforts of our commission member Lachlan Cranswick (who also manages the excellent CCP14 WEB-site full of information on free software) we can now offer the first issue of a newsletter full of largely unpublished papers on various computing topics.  The planning is that this newsletter will appear twice yearly. I would like to thank all contributors to the current issue and invite you to send your contributions for the next issue of the newsletter to Lachlan.

Ton Spek ( )

These pages are maintained by the Commission Last updated: 15 Oct 2021