Exploit improved CCTBX 'counting_sorted' binning algorithm #1130
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Co-authored-by: Ben Williams <benjaminhwilliams@users.noreply.github.com>
jbeilstenedmands
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Propagate changes to the `counting_sorted` binning algorithm in `cctbx.miller`, introduced in cctbx/cctbx_project#435. This handles small reflection counts better in `dials.util.resolutionizer`, since it prevents the creation of empty bins. Fixes #1097. Also catch cases where estimates of the constant `cc_sig_fac` in `dials.algorithms.symmetry.laue_group.LaueGroupAnalysis._estimate_cc_sig_fac` are ill-defined for small numbers of reflections. In such cases, `cc_sig_fac` is simply set to zero. Co-Authored-By: Richard Gildea <richard.gildea@diamond.ac.uk> (cherry picked from commit 6f80099)
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* Make resolution estimation more stable in presence of ice and powder rings and with small molecule data (#1097) * Fix spot finding and integration of files with index 0 (#1128, cctbx/dxtbx#133) * Fix cutoff value on recent data files from DLS I03 (cctbx/dxtbx#136) * Reduce memory usage when writing .refl files (#1115) * `dials.integrate`: Fix broken memory check in cases of high multiplicity (#1121) * `dials.symmetry`: Prevent failures when dealing with small numbers of reflections (#1130, cctbx/cctbx_project#435)
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Propagate changes to the
counting_sortedbinning algorithm incctbx.miller, introduced in cctbx/cctbx_project#435. This handles small reflection counts better indials.util.resolutionizer, since it prevents the creation of empty bins.Fixes #1097.
Also catch cases where estimates of the constant
cc_sig_facindials.algorithms.symmetry.laue_group.LaueGroupAnalysis._estimate_cc_sig_facare ill-defined for small numbers of reflections. In such cases,cc_sig_facis simply set to zero.Co-Authored-By: Richard Gildea richard.gildea@diamond.ac.uk