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DIALS 3.16.0
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@DiamondLightSource-build-server DiamondLightSource-build-server released this 14 Aug 21:16
· 4 commits to dials-3.16 since this release
v3.16.0
a309fad

2023-08-14:

Features

  • Support for building a CMake developer environment with bootstrap.py --cmake. This should be considered experimental, for now. (#2474)
  • dials.export_bitmaps: Set resolution_rings.d_spacings= to manually specify the size of resolution rings. (#2461)
  • dials.export: You can now specifying a wavelength tolerance when exporting multi-wavelength data to mtz. (#2471)
  • dials.index: Experiment number is now shown when indexing multiple experiments. (#2470)
  • dials.merge: Added stereographic projections to the html report, if merging more than one experiment. (#2476)
  • dials.scale: Absorption correction is now switched off if all scattering angles are small (cos(2ϑ) ~ 1). (#2455)
  • xia2.cluster_analysis: The cluster selection algorithm now handles edge cases more robustly. (xia2/xia2#744)
  • xia2.multiplex: Add support for multi-wavelength processing. (xia2/xia2#755)
  • xia2.multiplex: Added option reference=, to use a reference pdb for consistent indexing. (xia2/xia2#748)
  • dxtbx: Add new Beam class dxtbx.model.PolychromaticBeam, for polychromatic/multi-wavelength/wide bandpass experiments. (cctbx/dxtbx#621)
  • dxtbx: The model.Beam object now has a probe value to keep track of the type of radiation. (cctbx/dxtbx#647)
  • dxtbx: Formats: Reflect move of Eiger detector from PETRA P14 to P13. (cctbx/dxtbx#626)
  • dxtbx: Formats: CBFMini support for the EIGER2 16M detector at CHESS beamline ID7B2, which has an inverted rotation axis. (cctbx/dxtbx#649)
  • dxtbx: Formats: Support for Eiger 9M on ESRF ID23-2, which has an undeclared vertical goniometer. (cctbx/dxtbx#651)
  • dxtbx: Formats: Partial support for the Rigaku Oxford Diffraction file format, including support for multi-axis goniometers and faster decompression. (cctbx/dxtbx#645)

Bugfixes

  • dials.combine_experiments: No longer requires reflection data. (#2323)
  • dials.image_viewer: Fix crash when the detector is rotated more than 90° from the beam direction. (#2479)
  • dials.import: Now ensures manual geometry updates are only applied once to each model. This ensures invert_rotation_axis=True will only invert the rotation axis once. (#2469)
  • dials.index: indexing.refinement_protocol.mode=None now applies to both the scans and stills indexers. (#2456)
  • dials.index: Now fails with a useful error message when there are too few spots for indexing. (#2457)
  • dials.model_background: Works again for data sets that do not start from image "1". (#2405)
  • dials.reciprocal_lattice_viewer: Handle cases where a beam centre cannot be calculated, such as a detector with a high 2θ swing angle. (#2483)
  • dials.reindex: Fix crash reindexing against a reference file, for more than one input file. (#2439)
  • dials.ssx_integrate: Address issue with ellipsoid angular models by replacing with new, correct, r-dependent models. (#2463)
  • Updated DIALS to imageset slicing properly using 0-based indices. Previously, the slice had to be accessed with the original image indices. (#2411)
  • dxtbx: Panel geometry definitions in PHIL are merged by panel id before constructing panels. (cctbx/dxtbx#299)
  • dxtbx: flumpy: Fix case where incorrect flex.vec2, flex.vec3 could be generated. (cctbx/dxtbx#439)
  • dxtbx: NXmx files with multidimensional arrays (images, modules, or both) are now handled. (cctbx/dxtbx#612)
  • dxtbx: Slicing of imageset objects is now consistently 0-based, including for the sliced data accessor. Previously, the data accessor had to be accessed with the original index offsets. (cctbx/dxtbx#633)
  • dxtbx: Formats: Add fix for Eiger / NXmx data from DLS i19-2, to correctly assign the image bit depth. (cctbx/dxtbx#652)

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

Assets 6