Diffraction Changes#

Powder Diffraction#

New features#

  • (#41373) Version 2 of the PEARLTransfit algorithm has been added, with improvements in input/output properties management.

  • (#41404) The PawleyPattern classes have some new getter/setter methods.

    • get_profile_param/set_profile_param and get_profile_free_param/set_profile_free_param functions to support setting profile parameters and fixing free parameters for a given phase through a profile parameter label.

    • get_phase_param/set_phase_param and get_phase_free_param/set_phase_free_param functions to support setting phase parameters and fixing free parameters for a given phase through a phase parameter label.

  • (#40842) The algorithms FitPeaks v1 and PDCalibration v1 now take a boolean flag RespectFixedPeakParameters to determine whether peak-shape parameters tagged as <\fixed> should remain fixed or be allowed to refine in the calibration fit (previously, this algorithm has operated under the, now default, value of False).

  • (#41021) The algorithms FitPeaks v1 and PDCalibration v1 now take a boolean flag CopyLastGoodPeakParameters to optionally disable (when set to False) inheriting initial peak-shape parameters from the most recently successful peak fit within the same spectrum.

  • (#41035) The POLARIS ISIS Powder Scripts have a new option in create_total_scattering_pdf. Entering values for the stitch_points, overlap_width, and stitch_lims parameters will allow the output workspace to be stitched without rebinning when merge_banks is set.

  • (#41070) LoadDiffCal v1 no longer requires the instrument to be resolvable. If the instrument definition file cannot be found or loaded, the grouping and mask workspaces are created directly from the detector IDs stored in the calibration file. This also includes a change to AlignAndFocusPowderSlim v1 to skip the instrument for loading the calibration information.

  • (#41278) The new algorithm CylinderAbsorptionCW v1 was added for calculating absorption and multiple scattering corrections for cylindrical samples with constant wavelength and in-plane scattering only.

Bugfixes#

Engineering Diffraction#

New features#

Bugfixes#

  • (#41049) The Engineering Diffraction interface now honors the GSAS-II timeout value from the settings panel.

  • (#41031) A bug in the Engineering Diffraction interface where data from pixels that were not defined in the IDF resulted in an exception. Now those events are skipped.

  • (#41242) ENGIN-X data collected in Event Mode no longer throws exceptions upon focusing.

  • (#41313) For TextureUtils.create_pf with save_ascii = True and create_combined_output = True an error is no longer thrown when spectra contain different sized histograms.

Single Crystal Diffraction#

New features#

  • (#41375)

    • Updated the IDF for MANDI with the latest detector positions calibrated with garnet.

    • HB3AAdjustSampleNorm v1 now supports an optional OutputGroupingWorkspace property that produces a GroupingWorkspace mapping each ungrouped detector to its pixel group when Grouping is set to 2x2 or 4x4.

    • LoadWANDSCD v1 now supports an optional OutputGroupingWorkspace property that produces a GroupingWorkspace mapping each ungrouped detector to its pixel group when Grouping is set to 2x2 or 4x4.

Bugfixes#

  • (#41005) IntegratePeaksMD v2 now better handles un-indexed peaks in HKL mode, warnings are given and numeric issues with ellipse finding are avoided by falling back to spherical integration.

Release 6.16.0