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diffraction.rst 3.79 KiB

Diffraction Changes

Warning

Developers: Sort changes under appropriate heading putting new features at the top of the section, followed by improvements, followed by bug fixes.

Powder Diffraction

Improvements

  • The Polaris scripts can now detect the chopper mode if none is provided using the frequency block logs.
  • :ref:`SNSPowderReduction <algm-SNSPowderReduction>` has a new property, OffsetData, which adds a constant to the data at the very end of the reduction.
  • Added two new options to the HRPD scripts do_solid_angle_corrections and subtract_empty_instrument allowing setting whether or not these actions should take place.
  • :ref:`BASISPowderDiffraction <algm-BASISPowderDiffraction>` has a new property, RemoveTemp, which allows the user to inspect temporary workspaces is left unchecked.
  • :ref:`LoadSampleEnvironment <algm-LoadSampleEnvironment>` now correctly takes into account scale for translation. Rotation is now applied before translation to reduce confusion.
  • The Pearl scripts now automatically disable attenuation on long-mode.

Bug Fixes

  • HRPD Absorption corrections now correctly takes into account the thickness of the slab.
  • Pearl no longer produces an output of NaN when long-mode is changed after focusing.

Engineering Diffraction

Improvements

  • Changed focus to save out .his files in the format <run-number><instrument> as opposed to <run-number>_<instrument> to allow for better compatibility with opengenie.
  • Added sample environment file for POWGEN that includes many of the standard sample containers

Bug Fixes

  • Prevented crash caused by canceling algorithms called by GUI.
  • Prevented GUI breaking bug caused by entering files from the wrong instrument to calibration.
  • Prevented issue with reading CSV files on python 3
  • GUI now correctly loads the file browsed to instead of looking for a run number in every folder along the path to that file.
  • :ref:`MDNorm <algm-MDNorm>` will not crash if the detector is masked in the flux workspace, but not in the input workspace.

Single Crystal Diffraction

New Algorithms

  • New algorithm :ref:`PredictSatellitePeaks <algm-PredictSatellitePeaks>` to predict satellite peaks using modulation vectors and maximum order of satellite from PeaksWorkspace or range of wavelength and DSpacing.
  • New algorithm :ref:`IndexPeaksWithSatellites <algm-IndexPeaksWithSatellites>` to index peaks with satellites and set modulation vectors and maximum order of satellite from input values.

Improvements

  • :ref:`LoadIsawPeaks <algm-LoadIsawPeaks>` will load satellite peaks using the order of each satellite by the hkl of the nuclear peak and the mnp of the satellite peak.
  • :ref:`SaveIsawPeaks <algm-SaveIsawPeaks>` will save satellite peaks using the order of each satellite by the hkl of the nuclear peak and the mnp of the satellite peak.
  • :ref:`FindUBUsingIndexedPeaks <algm-FindUBUsingIndexedPeaks>` finds UB matrix using the indexed peaks, modulation vectors and maximum order of satellite from PeaksWorkspace.
  • :ref:`IndexPeaks <algm-IndexPeaks>` now will also index satellite peaks using modulation vectors and maximum order of satellite from PeaksWorkspace.
  • :ref:`IntegrateEllipsoids <algm-IntegrateEllipsoids>` will integrate peaks using the indexed peaks, modulation vectors and maximum order of satellite from PeaksWorkspace
  • :ref:`DeltaPDF3D <algm-DeltaPDF3D>` has a new method for peak removal, KAREN (K-space Algorithmic REconstructioN)
  • Maximum order of modulated vectors is now available to python: ws.sample().getOrientedLattice().getMaxOrder()

Imaging

:ref:`Release 4.1.0 <v4.1.0>`