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authorThomas White <taw@physics.org>2024-05-13 17:52:06 +0200
committerThomas White <taw@physics.org>2024-05-14 10:07:05 +0200
commit3c1a3ecfda9ccdcbc1ddadb8b5d3aae4e85556e1 (patch)
treeecf59adef1e002f2eb7025c9857ed7e7da8bc532 /CONTRIBUTING.md
parent77649b7aee5cef8fc0a6bd26a2f58f513db52367 (diff)
compare_reindexed_cell_parameters: Don't automatically select identity matrix
The previous behaviour gave biased cell distributions in some situations, because it preferred not to overrule the indexing algorithm. Some indexing algorithms (xgandalf) always return a certain cell variant, e.g. gamma > 90. To make the histograms interpretable, we have to randomise our choice of reduced cell in all cases. However, we need to be careful that the cells we randomise between are really equivalent. The previous behaviour here was to look only at the axis lengths. We must look at the angles as well. But that's not the end of the story. We would have to choose some weighting factor between axis lengths and angles when deciding if a new cell is "better". That would be hard. Instead, compare_rcp now compares the G6 vectors directly, which consider lengths and angles on an even footing. Fixes: https://gitlab.desy.de/thomas.white/crystfel/-/issues/95
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