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DIALS 3.18.0
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@DiamondLightSource-build-server DiamondLightSource-build-server released this 22 Feb 17:23
· 3 commits to dials-3.18 since this release
v3.18.0
becf275

2024-02-22:

Features

  • dials.slice_sequence: Add exclude_images_multiple= option to split a scan at calibration images, as an alternative to excluding those images in dials.integrate. (#2565)
  • dials.index: Add indexing.method=pink_indexer for still images, based on Gevorkov Y et al. pinkIndexer – a universal indexer for pink-beam X-ray and electron diffraction snapshots <https://doi.org/10.1107/S2053273319015559>_. (#2604)
  • dxtbx: XTC Format has a new parameter, spectrum_required=, to better handle spectra calibration for bad data. (cctbx/dxtbx#674)
  • dxtbx: Add Bruker and miniCBF format readers for the ELDICO ED-1 electron diffractometer with DECTRIS QUADRO detector. (cctbx/dxtbx#682)
  • dxtbx: FormatSMVTimePix_SU: Always mask out the central cross of virtual pixels that have been reconstructed from wide edge pixels. (cctbx/dxtbx#683)
  • dxtbx: Add format reader for ISIS SXD detector. (cctbx/dxtbx#687)

Bugfixes

  • dials.index: Correctly output imageset id when joint_indexing=False and max_lattices>1 (#2538)
  • dials.index: Ensure the unindexed_reflections table in the indexer classes is updated during refinement. (#2545)
  • dials.cosym: Ensure correct reindexing of low symmetry data to the correct setting. (#2548)
  • dials.export: Unmerged MTZ output now uses gemmi, fixing various longstanding issues. (#2549)
  • dials.symmetry/dials.cosym: Avoid crashes when unable to find consistent symmetry during cell reduction routine. (#2552)
  • dials.sequence_to_stills: Avoid creating an experiment for an image with no reflections on it. (#2554)
  • dials.reciprocal_lattice_viewer: Fix toggling of ids on spotfinding output when viewing multiple files. (#2566)
  • dials.estimate_resolution: Fix bug causing fitting failures for isigma, misigma curves. (#2568)
  • dials.reciprocal_lattice_viewer: Ensure the correct panel for the beam centre is recorded when loading models. (#2572)
  • dials.reindex: When reindexing against a reference, use the best cell when determining lattice symmetry. (#2573)
  • dials.cosym: Filter out datasets that can't be mapped through a consistent best cell, rather than exiting. (#2574)
  • dials.export_bitmaps: Fix for use of imageset_index parameter on image sets that don't start at image numbers of 1. (#2591)
  • Reorganize imports in export_mtz.py so that its gemmi-less objects can be used by other gemmi-less software. (#2592)
  • dials.image_viewer: Fix for stills experiments viewing crash. (#2594)
  • dxtbx: Importing the (deprecated and removed) dxtbx.datablock module failed to display warning properly. (cctbx/dxtbx#665)
  • dxtbx: Fix scan comparison for scan properties changes. (cctbx/dxtbx#669)
  • dxtbx: Eiger support: Following bug fix in DECTRIS file writer, invert the module dimensions, but only for older firmware versions. (cctbx/dxtbx#676)
  • dxtbx: FormatMRC: Better handling of extended headers. (ccpem/mrcfile#50), and extended headers are ignored if they contain junk values. (cctbx/dxtbx#679)
  • dxtbx: Fixed Scan.from_dict bug where some properties were not correctly parsed. (cctbx/dxtbx#688)
  • dxtbx: In DXTBX do not assert the rotation angles for images are positive, and invert in import with an axis inversion if needed. (cctbx/dxtbx#690)
  • dxtbx: For dials.import: use natural sorting on input data in preference to strict sorting (cctbx/dxtbx#697)
  • xia2.multiplex: Avoid space group analysis, if given reference file. (xia2/xia2#770)

For a more complete list of changes and fixed bugs check the dials, dxtbx and xia2 changelogs.

Assets 6