Cool News Issue 6: article 1
Oxford Cryosystems has been writing crystallographic software for fifteen years now, and if you're a practising crystallographer there's a good chance that you're already using one of our programs or software components, be it Crystallographica or Crystallographica Search-Match, PANalytical's HighScore software (which incorporates OC's search-match algorithms) or the Visualize program distributed with the ICSD (developed by OC and using Crystallographica's calculation engine). To mark the tenth anniversary of the launch of Crystallographica, we have decided to make Crystallographica available to the crystallographic community as a free download. The idea of Crystallographica first started to form in the early 1990s. A traditionally computer-literate bunch, crystallographers had long been willing to roll up their sleeves and write their own specialised programs (often in FORTRAN). En route they would often concoct sophisticated libraries of crystallographic routines, of which the Cambridge Crystallographic Subroutine Library (CCSL) is one of the most impressive. The rise of the PC and the advent of Windows had actually starting to make the writing of such software more difficult and also left the resulting console-based programs looking rather amateur. With Crystallographica we aimed to help crystallographers over these problems by supplying a pre-built graphical environment (including dialog boxes and various visualisation windows), a library of several hundred crystallographic routines (inspired by the CCSL) and finally a programming language - a unique Pascal interpreter with the crystallographic library as a fully integrated part.The actual coding of Crystallographica took a three-man team just over a year. Project leader Alex Renshaw was responsible, together with Mike Glazer, for crystallography, Ed Stephens constructed the user interface and John Ashman the Pascal interpreter. Finally Kate Crennell's crystal structure drawing routines were added, and Crystallographica was launched at the BCA meeting in 1996. Since that time there have been a number of new versions but the core of the program has remained unchanged. For some, the learning curve appears too steep, and nowadays there are certainly prettier visualisation tools available. However, those who have taken the time to get to know Crystallographica find its flexibility and power indispensable, and there is a dedicated user community spread across the crystallographic world. |
