Crystallographic Computing

This is a compilation of papers presented at the International School on Crystallographic Computing held at the Flinders University, Adelaide, in August 1987. The school was designed to serve a two-fold purpose. First, to provide instruction for less experienced crystallographers in the design and application of computers and computer software for crystallographic purposes; and second, to provide instruction on the more recent or still developmental aspects of crystallographic computing. Much of the book is concerned with methods of single-crystal structure determination, with an emphasis on direct methods and on methods applicable to protein crystallography. There are also contributions on fibre diffraction methods and on electron diffraction techniques. Programming techniques for assessing databases are presented, as are introductions to symbolic programming and programming for array processors. The work is intended to be of interest to crystallographers in chemistry, biochemistry, physics, materials science and computer graphics.Table of ContentPart 1 Data collection and structure solution: diffractometer data collection, W.T.Robinson; direct methods procedures for the solution of small and medium sized molecules, D.Viterbo; the practical use of higher invariants, H.Schenk; direct methods applications to macromolecules, Suzanne Fortier; maximum entropy methods in the X-ray phase problem, Gerard Bricogne; molecular replacement - the method and its problems, E.J.Dodson; structural analysis by the method of multiwavelength anomalous diffraction, Wayne A.Hendrickson. Part 2 Structure refinement: restraints and constraints in least squares refinement of small molecules, David Watkin; crystallographic refinement by simulated annealing, Axel T.Brunger; systematics in intensity data - avoidance, correction, detection and use, H.D.Flack; error analysis, J.S.Rollett. Part 3 Fibre diffraction: structure determination by X-ray fiber diffraction, R.P.Millane. Part 4 Electron diffraction: calculation of electron wavefunctions for electron diffraction, P.G.Self. Part 5 Accurate electron density analysis: electrostatic properties from Bragg diffraction data, B.M.Craven. Part 6 Computer graphics: anatomy of a molecular graphics program, Robert K.Stodola et al; molecular graphics - practical applications, H.L.Carrell. Part 7 Database techniques: file structures and search strategies for the Cambridge structural database, Frank H.Allen, John E.Davies; principles of databases for chemistry, G.Bergerhoff; multivariate analysis of structure data, Karel Huml, Wolfgang Hummel. Part 8 Program systems: the XTAL system - an application primer, Brian Skelton et al; crystals, for teaching and research, David Watkin; SHELX, Ward Robinson, George M.Sheldrick. Part 9 Computing methods: programming for interactive structure analysis, Eric Gabe; symbolic programming in crystallography, Uri Shmueli; programming supercomputers for crystallographic applications, R.P.Millane; networking for crystallographers, Philip E.Bourne. Part 10: brief contributions. Index.