Commission on Crystallographic Computing

Integrated crystallography: the CRYSTALS experience

David Watkin
Chemical Crystallography Laboratory, Oxford, UK

The CRYSTALS program grew out of a multi-centre collaboration started in the 1960's, focussed on the needs of what would now be called 'small molecule' crystallographers. The project is, after 40 years, nearing the end of active development. The introductory talk will look at the overall design of a complex program system, starting with the initial design of the underlying data structure, and following developments forced on the system by changes in computing technology and users expectations.

The talk will try to explore the reasons why the program has been able to survive and grow for so long, why it will be difficult to develop it much further, and what can be usefully rescued for the future.

The tutorials will consist of short demonstrations followed by group discussions of issues centred on the design and maintenance of large systems, and the problems of reacting to an active user-community.

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