Meeting report

ECM28 Satellite Meeting 'Introduction to Software Development for Crystallographers'

[Software attendees]

The first SIG9 computing school, an 'Introduction to Software Development for Crystallographers' was held at Warwick U., August 23-24, 2013. The school followed the general lines of recent IUCr Commission for Crystallographic Computing Schools; lectures were enhanced with in–depth tutorials and discussion among all participants.

Instructors were drawn from most areas of crystallographic application (e.g. protein, small-molecule and powder). An opening reception was held in Coventry at a West Midland Balti restaurant. Following a welcome from the organizers (H. Powell and A. Thorn), A. McCoy (UK) gave an introduction to 'Planning My Programming' and P. Emsley (UK) followed with his thoughts on 'Scripting and Automation of Existing Software'. E. Krissinael (UK) gave a tour round the 'Use and Usage of Libraries', using those from CCP4 as specific examples. R. Giordano (France) described 'Visualizing Statistics in R', a freely available statistical package which combines accessible statistical analysis functions with publication-quality plots and the ability to script together external programs. An afternoon of tutorials by the morning's speakers was followed by H. Powell's talk on fundamental guidelines of interface design.

On the second day, R. Neder (Germany) discussed computational aspects and the mathematical background for dealing with 'Matrices and Symmetry', and R. Cooper (UK) followed with 'Geometry and Space Groups' and methods to implement them in programs. L. Palatinus (Czech Republic) talked about 'Fourier Methods' and their implementation in code, while R. Read finished the lectures with how to deal with 'Structure Factors and Likelihood'. The afternoon was again given over to tutorials. Slides from the talks and some of the tutorials are available on the SIG's website at Another workshop will be held before ECM29; details will be posted on the SIG's website.