W0194

Crystallographic Computing Strategies at Bruker Nonius. Susan K. Byram, Bruker Advanced X-ray Solutions, Madison, WI 53713, USA.

Software is an essential part of each crystallographic instrument produced by Bruker Nonius. Indeed, our predecessor Syntex Analytical Instruments was founded on the then-novel premise that software was essential to automate the diffractometers, and was also feasible to solve and refine structures on the instrument minicomputer. Now more and more of the instrument development time is spent on ‘software’ as opposed to ‘hardware’. Users expect better structures (via improved software algorithms), faster data (using parallel processes for readout, transfer and computation of data), remote access to instruments via fast networking, and above all, improved ease of use. The alpha and beta testing process may consume even more resources than the initial software development.

As a commercial vendor, we use multiple resources to provide this critical software – a substantial number of direct employees, many with crystallographic degrees; long-term consultants; and occasional collaborations to integrate specific applications software with our existing packages. We move faster towards satisfying the user community if we can also adapt and integrate novel publicly-funded software. Hundreds of public developers should result in more benefit to the crystallographic community than what instrument vendors alone can fund privately. But there is a problem in the value given to software development – it is still very difficult to sell software commercially independent of the hardware. Frequent comments are heard that no funding is available to purchase software for more than a few hundred dollars, or to support software upgrades over the lifetime of a given package. If public funding for crystallographic software development is decreasing, we need to define new mechanisms to fund the real cost of novel software and its support over the typical years of use of major packages – eg by grants funding purchase of software. This would provide an incentive for independent developers, as well as ‘hardware’ vendors, to continue their innovative work.