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Diffraction Changes¶

Powder Diffraction ¶

AlignAndFocusPowder will no longer sort events prior to doing RebinRagged when PreserveEvents=False. This enables it to utilize a performance improvement to Rebin.
Allow the passing of height information to the donor workspace mantid.utils.absorptioncorrutils so that the absorption calculation can be performed without the experimental data.
Only crop in time-of-flight if a finite range is supplied in AlignAndFocusPowder. The time difference is minimal, but users will no longer see a log for a function that isn’t being run.
By utilizing new methods in EventList, DiffractionFocussing has an improved performance when using EventWorkspaces and PreserveEvents=False.
Added a new option to estimate background parameters, or manually set them in PEARLTransfit
Added the temperature sample log to the workspace title when using the LoadWAND or WANDPowderReduction algorithm to process a group of datasets for HB2C (a.k.a. WAND^2) at HFIR.
Make the CalibrationWorkspace property optional for the SaveDiffCal algorithm. It can be used in this mode to save the grouping information.
Add a new property MinimumPeakTotalCount to PDCalibration and FitPeaks. This relieves MinimumPeakHeight property from checking the total count and limits to just checking the peak height.
Added nexus file support in PEARLTransfit.

Fixed an issue with SNSPowderReduction where the background scale factor was applied multiple times when processing sliced workspaces.

The MaskWorkspace property of the Mantid algorithms GetDetectorOffsets and PDCalibration is now an optional output workspace. This parameter will only be output when assigned a name in the keyword-arguments list. In the case that a mask workspace of this name already exists, its incoming masked values (1.0 => dead pixel, 0.0 => live pixel) will be combined with those of any failing pixels identified during an algorithm’s execution. For PDCalibration, the MaskWorkspace property also has a new position in the LHS output-workspace ordering, and now appears one-prior to the diagnostic workspaces in this list.
Output the peak FWHM parameters from fitting in the Fitting tab as a function of best fit parameters.
Added the UpdateInstrumentParameters property in AddSampleLog which updates the instrument parameters after adding the log. This allows for instruments with detectors on motors (e.g. SNAP) to update the geometry when adding logs.
A new toolbar button named “Hide Legend” is introduced to toggle the visibility of the legend box of the Fitting tab. By Default the button is unchecked.

Prevented the plotting of data with different units on the same plot in the Fitting tab.
Resolved the out of sync observation between the fit algorithm parameters returned by the Fitting tab and the Parameters table after completing a fit.
Added validation of the characters entered in the RB Number box in the Engineering Diffraction interface prior to creating a custom directory structure to write the artifacts in Calibration, Focus, and GSAS II tabs.
Cropping the range of TOF data in the GSAS-II tab of the Engineering Diffraction interface from its original TOF range is now avoided.
Updated the dmax value used to generate Pawley Refinement from 3 \(\mathrm{\AA{}}\) into 4.2 \(\mathrm{\AA{}}\) since ENGIN-X has a wavelength range of up to 6 \(\mathrm{\AA{}}\).
Avoid writing invalid background estimation parameters in the Fitting tab.
When invalid parameters are entered for the background estimation in the Fitting tab they are overwritten with the last valid parameters used when the background is next calculated (immediately if Subtract BG is checked in the table).
Prevented a crash when errors are raised from GSASIIscriptable module in the GSAS-II tab.

Added an option to clear instrument calibration from a peaks workspace in addition to a Workspace2D in SXD.undo_calibration.
Added documentation for ISIS Single Crystal Diffraction Reduction Classes.
Added the SymmetriseMDHisto algorithm for symmetrising MDHistoWorkspaces by operations in the Laue class of the point group.

Fixed the slow creation of a CrystalStructure object when loading a CIF file with many atoms. A new method to add many scatterers at a time is added from CompositeBraggScatterer to CrystalStructure rather than one atom at a time.
Fixed a typo in the argument name of the WISH reduction class method WishSX.find_sx_peaks that was causing a method to fail.
Renamed arguments of WishSX.remove_peaks_on_edge to be consistent with SXD.remove_peaks_on_edge (renamed nedge_pix to nedge and nedge_tube to ntubes).
Fixed a bug when a workspace object is passed to BaseSX.convert_ws_to_MD. BaseSX is the base class for the ISIS Single Crystal Diffraction Reduction Classes.
Set default number density units as formula units per cubic Angstrom in the ISIS single crystal reduction classes. The units can be changed by passing the NumberDensityUnit argument in the material dictionary in set_sample - see SetSampleMaterial for details.