Busting out of crystallography's Sisyphean prison: from pencil and paper to structure solving at the press of a button: past, present and future of crystallographic software development, maintenance and distribution

Abstract

The history of crystallographic computing and use of crystallographic software is one which traces the escape from the drudgery of manual human calculations to a world where the user delegates most of the travail to electronic computers. In practice, this involves practising crystallographers communicating their thoughts to the crystallographic program authors, in the hope that new procedures will be implemented within their software. Against this background, the development of small-molecule single-crystal and powder diffraction software is traced. Starting with the analogue machines and the use of Hollerith tabulators of the late 1930's, it is shown that computing developments have been science led, with new technologies being harnessed to solve pressing crystallographic problems. The development of software is also traced, with a final caution that few of the computations now performed daily are really understood by the program users. Unless a sufficient body of people continues to dismantle and re-build programs, the knowledge encoded in the old programs will become as inaccessible as the knowledge of how to build the Great Pyramid at Giza.

The Roots of Bioinformatics

“…Crystallographers were early adopters of computers in aid of their laborious calculations of Fourier syntheses and the like, beginning mainly with home-brew analog computers, but by the late 1940s gradually shifting to IBM punchcard tabulators programmed via plugboards (recognizable descendants of those used for the 1890 census) [55] . The first crystallographic applications of stored-program computers were done on EDSAC [56] and the Manchester Mark II [57] in 1952–1953.…”

“…By the 1960s, crystallographers were enthusiastic users of burgeoning computer technology, not just for the tedious core calculations but for many related routines as well; dozens of codes were written in the new FORTRAN and ALGOL programming languages, as opposed to being “hand-coded” at machine level [55] . This activity extended to visualization, including interactive molecular graphics first done by Cyrus Levinthal at the Massachusetts Institute of Technology, using an early time-sharing mainframe connected to an oscilloscope display of a wireframe model controlled by a prototypic trackball [59] .…”