Diffraction Changes

Powder Diffraction

New features

• 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.

• FitPeaks v1 and PDCalibration v1 now take a boolean flag to optionally disable inheriting initial peak-shape parameters from the most recently successful peak fit within the same spectrum.

• 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.

• Version 2 of PEARLTransfit algorithm, with improvements in input/output properties management.

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

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

• 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).

• New algorithm CylinderAbsorptionCW for calculating absorption and multiple scattering corrections for cylindrical samples with constant wavelength and in-plane scattering only.

Bugfixes

Engineering Diffraction

New features

• The Engineering Diffraction interface GSAS-II tab allows filtering the region when loading focused data.

• ENGINX now supports default starting parameters for the IkedaCarpenterPV peak function.

• Engineering Diffraction interface now supports IMAT instrument selection.

• Engineering Diffraction interface now supports IkedaCarpenterPV as a default peak option for calibration and fitting.

• Add new IDF for new VULCAN instrument configuration

Bugfixes

• Fix bug where not having IDF for some of the pixels resulted in an exception. Now those events are skipped.

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

• 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

• 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.

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

Bugfixes

• Algorithm IntegratePeaksMD v2 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