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DIALS core meeting 2024-02-08

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ASB / DP visit to DLS

Pink Indexer

Pink indexer as per Acta Cryst A 2020 76 121-131 - Rick has been trying to make DIALS work for Laue, brute force indexing algorithm, like the real space grid search. Works with mono and poly chromatic data. Implementation of low resolution spot match #884 and added a new lattice search strategy and a new entry point.

Indexer class infers lattices, strategy class used upstream to do the calculations. Written almost purely in numpy and scipy: has some “hyperparameters”. It is memory intensive so limits the number of reflections e.g. to 50 - for sparse patterns. Bandwidth percentage parameter is one of the most important, also encodes an uncertainty in the cell constants - some balance between memory use and accuracy of result. Defaults found to be reasonable. PR includes a small example: this should go on the dials-data repo. Example case seems OK but is not curated reference - please try and run this and provide feedback.

Note for record: PR build failed because of lack of news fragment => we should add a contributors guide. We have this which for future reference at:

Please can we link this more obviously on the front page documentation.

Description of algorithm from

Kevin notes that the current version is not well supported, does not work with recent crystFEL - so re-implementation for the greater good. Current implementation makes a mild assumption about you having a monochromatic-ish energy distribution. Laue DIALS will need a refactor.

H5 on-disk reflection table format

Removing setting batch offset when creating imagesets

Adding xia2 to conda-forge

JBE Demos

DIALS West visit to East

11th ASB & co. staying at the Bear, later than that staying at Ridgeway house. Could do a pub visit Sunday night? Coordinate via dials-support Slack.


Next meeting

Thursday, February 22nd, 4pm (GMT), 8am (PST)