DIALS 3.17.0
2023-11-03:
Features
- Circular dependencies have been removed between DIALS and
cctbx.xfel
by using the newserialtbx
. (#2404) dials.import
: Enable use of an image range selection when importing a still sequence. (#2490)dials.estimate_resolution
: Improved CC½ fitting by using a weighted tanh fit. (#2499)dials.find_spots
anddials.integrate
now acceptexclude_images_multiple=N
, which will be expanded to the appropriateexclude_images=
definition that excludes every Nth image from the data set. This is intended for the sitation where a scan of diffraction images is regularly interrupted by calibration images. (#2511)dials.ssx_integrate
: Addmosaicity_max_limit=
setting, to control what mosaicity limit is considered unphysically large. (#2518)dials.ssx_integrate
: Addmax_cell_volume_change_fraction=
parameter to catch highly divergent cell refinements (#2521)- dxtbx: Add
nxmx_writer
, a tool for converting any data dxtbx can read to NeXus data. (cctbx/dxtbx#615) - dxtbx: Remove circular dependencies between dxtbx and
cctbx.xfel
, by using the newserialtbx
. (cctbx/dxtbx#627) - dxtbx: Set the beam probe to
electron
in bothFormatNXmxED
andFormatSER
. (cctbx/dxtbx#661) xia2.ssx
: Enable slicing a subset of images/templates using<filename>:start:end
syntax. (xia2/xia2#740)xia2.ssx_reduce
: Improved workflow for resolving indexing ambiguity. (xia2/xia2#761)xia2.ssx
: Addstarting_geometry=
option, to set an initial geometry for further geometry refinement. (xia2/xia2#763)xia2.cluster_analysis
: Addrun_cluster_identification=
option to toggle cluster identification analysis. (xia2/xia2#767)
Bugfixes
dials.cosym
: Fix handling of refinement weights, for sparse data with a low number of common reflections. This improves the handling of serial still data. (#2503)dials.reflection_viewer
: Fix a wsPython-related type error. (#2506)dials.sequence_to_stills
: Now works with statically-refined experiments. (#2516)dials.sequence_to_stills
: Generate identifiers for the split experiments. (#2517)dials.sequence_to_stills
: No longer crashes when operating on a scan that does not start at image 1. (#2520)dials.symmetry
: Print reindexed unit cell in log output. (#2523)dials.index
: Correctly index multiple sweeps for multi-sweep indexed input. (#2534)dials.ssx_integrate
: Fix bug in foreground mask calculation, affects datasets where wavelength is much bigger or smaller than 1 Å. (#2535)dials.index
: Fix lattice counting when indexing with >1 sweep and >1 lattice (#2539)dials.cosym/dials.scale
: Handle potential quasi_normalisation failures (for serial data). (#2540)- Bootstrap
--cmake
: Fix configuration when CCP4 is already loaded. Previously, this could cause a failure as it tried to resolve the CCP4 copy of HDF5 in order to determine version. (#2544) dxtbx.image_average
: Better handle detector gain and pixel data type. (cctbx/dxtbx#660)- dxtbx:
Beam.probe
is no longer reset if any geometrical override is provided at import. (cctbx/dxtbx#661) - dxtbx: Pilatus 4: Do not invert module size that is correctly written in master file. (cctbx/dxtbx#663)
dxtbx.plot_detector_models
: Use noninteractive matpotlib backend, if using thepdf_file=
option. (cctbx/dxtbx#664)xia2.multiplex
: Automatically extend r_free flags for clusters and filtered datasets. (xia2/xia2#747)xia2.ssx_reduce
: Improve data selection for indexing ambiguity resolution. (xia2/xia2#760)xia2.cluster_analysis
: Fixed bug where interesting clusters were not identified, due to inconsistency in file paths. (xia2/xia2#764)xia2.multiplex
: Fix duplicate-batch-offsets crash for multi-lattice data. (xia2/xia2#765)xia2.multiplex
: Exit cleanly when supplied with still-shot data. (xia2/xia2#766)xia2.ssx_reduce
: Fix test for potential accidental indexing ambiguities for non-MX space groups. (xia2/xia2#768)
For a more complete list of changes and fixed bugs check the dials, dxtbx and xia2 changelogs.