RAW 2.1.4 released

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jesse.b...@gmail.com

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Jul 20, 2022, 5:00:28 PM7/20/22
to BioXTAS RAW
I'm pleased to announce the release of RAW version 2.1.4. Significant changes include:
  • Compatibility with ATSAS 3.1.0

Due to some changes in ATSAS, you may notice some differences in the associated
RAW tools:
  • SUPCOMB has been replaced with CIFSUP.
  • DAMCLUST is now included in DAMAVER, and so is no longer an option in the DAMMIF/N GUI.
  • SASRES is not included in DAMAVER 3.1.0 output, but is in 3.1.1.
  • Output formats for DAMMIF/N are now .cif files.
  • DAMAVER is now multi-core. This greatly improves the speed, but as of now we don't see any way to restrict the number of cores it uses, so the number of processors specification in the DAMMIF/N window only applies to the reconstructions, not the averaging.
  • Clustering results from DAMAVER no longer include average cluster deviation or distance between clusters, so that is not reported. Eventually the GUI may be updated to remove those values, but since we suspect many people will keep using the older version of DAMCLUST for a while we will leave those  fields in the GUI for now.
  • Note that the tutorials have been updated for ATSAS 3.1, but if you have an older version of ATSAS installed you will see the options appropriate for that version.

All changes:
  • Support for now .cif output format for DAMMIF/N.
  • Support for CIFSUP for alignment, including standalone GUI.
  • Auto detection of availability of CIFSUP/SUPCOMB.
  • Support for the new DAMAVER.
  • Extended support for SUPCOMB and DAMAVER to include all possible options.
  • Removed standalone call to DAMCLUST when using ATSAS 3.1.0.
  • DAMMIN refinement is now run in the same mode as the rest of the reconstructions (Fast/Slow).
  • Updated the sigma_clip integrator to use the pyFAI ng integrator (requires pyFAI>=0.21)
  • Added a feature to go to a particular image in a multi image file displayed in the Image plot panel.
  • Fixed a bug where certain values were set incorrectly when running DAMMIN in expert mode.
  • Added new ATSAS functions to the API, and updated API for changes to existing ATSAS functions.
  • Added ability to set DAMMIN random seed in the API.
  • Fixed a bug in the API rebinning that could result in the wrong number of points if multiple profiles were input at once.
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