\(\renewcommand\AA{\unicode{x212B}}\)

Diffraction Changes¶

Table of Contents

Powder Diffraction ¶

Various improvements have been made to Polaris.create_total_scattering_pdf: - The output workspace names now include run numbers. - Control of the output binning is no longer controlled by the parameter output_binning, instead delta_r should be used. - The Q space workspace can be rebinned before calculating the PDF by being given an input delta_q. - Running Polaris.create_total_scattering_pdf with debug=true will preserve the self_scattering_correction workspace. - The Lorch filter is no longer enabled by default and must be enabled with the lorch_filter parameter.
The LoadWAND algorithm now adds duration log to the workspace.
The PDFFourierTransform algorithm has been updated to allow for the algorithm to be run on a PDF to obtain a spectrum density function.
SampleDetails.set_materials now differentiates between sample density and crystal density for converting between pdf types.
The CalculatePlaczekSelfScattering algorithm now accepts The crystallographic density of the sample to correct for the powder density.
Square beam profile of 5mm x 5mm added to the PEARL_Definition_new_lowangle instrument definition file.

The Fourier filter on Polaris.create_total_scattering_pdf no longer produces a jagged mark at the filter limit value.
The fourier filter on Polaris.create_total_scattering_pdf no longer produces a jagged mark at the cut off point.
Calling IndexPeaks with default modulation vectors (0,0,0) and SaveModulationInfo=True will no longer result in segmentation fault.

EnggEstimateFocussedBackground is a new algorithm for estimating background of powder spectra using iterative smoothing.
The fitting tab of Engineering Diffraction UI now functions with standard Mantid fitting capability, but with a simplified browser.
Loading focussed runs into the fitting tab now creates a group of table workspaces containing the proton charge weighted average and standard deviation of select log values (set in the settings).

TOPAS files (.abc) have replaced the .dat files generated when focusing using the GUI.
Focusing with the GUI will now generate a CSV containing the averaged values of all numerical sample logs.
The currently loaded calibration is now shown at the bottom of the GUI.
The location of the saved output files from the GUI is now shown in the messages log.
The save directory is now displayed in the status bar of the GUI.
The Inspect Background button of the Fitting tab is now only enabled when the selected run has had a background subtraction.

The Engineering diffraction gui no longer goes behind the workbench window when a plot is clicked on.
A focused run cannot be loaded with the same x unit more than once
Calling IndexPeaks with default modulation vectors (0,0,0) and SaveModulationInfo=True will no longer result in segmentation fault.

The CombinePeaksWorkspaces algorithm now combines the modulation vectors present in the two workspaces, provided the total number of vectors is less than 3.
FindGoniometerFromUB is a new algorithm for making UBs for runs at different goniometer angles share common indexing, and determine the goniometer axis and rotation required to match UBs to a reference.
New instrument geometry for MaNDi instrument at SNS
AddAbsorptionWeightedPathLengths is a new algorithm for calculating the absorption weighted path length for each peak in a peaks workspace.
H,K,L can now be edited in the table of a peaks workspace in workbench (now consistent with Mantid Plot)
The peaks workspace table display now contains a column showing the value of the intensity/sigma for each peak.
SliceViewer can now correctly display non-orthogonal axes for output of the MDNorm algorithm.
Ellipsoid integration now supported in IntegratePeaksMD with option to fix orientation of ellipsoid to have one axis parallel to Q of peak.