[computing] workshop at Melbourne congress

[Lutz, M.H. (Martin)]

Dear members of the computing commission,

the organizers of the IUCr congress 2023 in Melbourne are currently reviewing proposals for workshops (to be held on 21-Aug and/or 22-Aug-2023). They have received a proposal about "Novel Data Methods for Crystallography". The question is whether our commission supports this proposal, and I would like to hear your comments. Please keep in mind that we are planning a Computing School as a satellite meeting at the Melbourne synchrotron (19-Aug until 22-Aug-2022) which will overlap with the dates of the workshops. The tentative topic of our Computing School will be "Visualization".

The description of the workshop "Novel Data Methods for Crystallography":

It is said that trying different ways of doing things is what initiates invention. This workshop will bring together method-developers and end-users to share novel computational and data analysis approaches for overcoming hurdles faced in crystallography. Many of the methods presented in this workshop may also go on to help the crystallographic community in new and significant ways, ranging from providing more accurate orientation refinement for diffraction patterns, to faster ways for processing data. Plenty of time will be allocated for discussions. Example code demonstrations during the presentations are encouraged. It is hoped that the lively discussions from this workshop will fuel further developments to the methods and create fruitful collaborations among participants. Some of the topics we plan on covering include: (1) Expand-Maximise-Compress algorithm for diffraction pattern orientation refinement [1].(2) Iterative projection algorithms for real-space refinement in protein crystallography [2].(3) Diffraction pattern simulation using the reborn software [3].(4) In-memory data processing.(5) Ptychographic-inspired analysis methods for crystals. References: [1] Lan, et al. “Solving protein structure from sparse serial microcrystal diffraction data at a storage-ring synchrotron source.” IUCrJ 5, 5, pp. 548-558 (2018). [2] Lo, Kingston, and Millane. “Iterative projection algorithms in protein crystallography. II. Application.” Acta Cryst. A, 71, 4, pp. 451-459 (2015). [3] https://kirianlab.gitlab.io/reborn/index.html

Best wishes,
Martin

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Martin Lutz
Structural Biochemistry
Bijvoet Centre for Biomolecular Research
Faculty of Science
Utrecht University
Universiteitsweg 99
3584 CG Utrecht
The Netherlands
Tel. [+31] 06-22735980
<mailto:m.lutz at uu.nl>
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