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Diffraction Changes¶

Powder Diffraction ¶

The default format of the total scattering pdf name created by create_total_scattering_pdf in polaris script has been changed to include the pdf type as a suffix
Add a new parameter pdf_output_name to create_total_scattering_pdf in polaris script, which modifies the output name of the total scattering pdf

Remove the confusing “Replace input workspace” button in the WANDPowderReduction algorithm
HRPD reduction ISIS Powder Diffraction Scripts - HRPD Reference now only subtracts empty run from the vanadium when it is subtracted from the sample run (i.e. when subtract_empty_instrument=True) - note other ISIS instrument will always subtract an empty run from the vanadium.

GSAS-II tab of Engineering Diffraction interface now supports all lattice parameters being overridden (previously was assumed cubic)
Added functionality to call FindPeaksConvolve algorithm with good default values for ENGIN-X from the fitproperty browser in the Engineering UI Fitting tab resulting to add peaks found in the range specified with the sliders on the X axis.

Avoid overwriting Blank primary log setting in Engineering diffractions Engineering Diffraction interface fitting tab Fitting tab when doing a sequential fit.
Avoid loading non existing spectra in the Engineering Diffraction interface Fitting tab when doing a fit following an ADS clear.
GSAS-II tab of Engineering Diffraction interface uses LoadCIF to load phase files which fixes a bug reading the lattice parameters from .cif files with multiple loop blocks with elements with _atom* prefix.
Fixed bug in GSAS-II tab of Engineering Diffraction interface where lattice overridden in all phases provided (now only the first phase file lattice is overridden).
Fixed bug in GSAS-II tab of Engineering Diffraction interface where Pawley reflections from all phases were added to each individual phase.

Added Garnet to the menu items in the Diffraction interfaces list.
Speedup FindSXPeaksConvolve significantly by using scipy.signal.convolve instead of scipy.ndimag.convolve.
Remove RemoveOnEdge option in FindSXPeaksConvolve as the algorithm uses new convolution method that ignores edges.
New algorithm IntegratePeaks1DProfile to integrate single-crystal Bragg peaks in a workspace with an x-unit of TOF adapted from an algorithm in SXD2001 by Gutmann, M. J. (2005)
Added option to use IntegratePeaks1DProfile in BaseSX class (for use in WISH and SXD reduction).
Add option to find peaks using the ratio of variance/ mean in FindSXPeaksConvolve - this is a peak finding criterion used in DIALS software Winter, G., et al. Acta Crystallographica Section D: Structural Biology 74.2 (2018): 85-97.
FindSXPeaksConvolve is the default peak finding algorithm in the SXD reduction class.
New option to apply LorentzCorrection to ConvertHFIRSCDtoMDE for monochromatic single crystal diffraction with rotation about the vertical axis.
New algorithm FindGoniometerAngles that does a brute force search for the goniometer rotation angles that maximize the number of peaks indexed by the UB.
Add method plot_integrated_peaks_MD to BaseSX to plot result of IntegratePeaksMD and save in pdf
New grouping options using HB3AAdjustSampleNorm for DEMAND data.

Fix error when no peak found in vicinity of predicted position in IntegratePeaksShoeboxTOF
Fix bug in LoadNexusProcessed where peak shapes are skipped
Fix bug in IntegratePeaksShoeboxTOF where no shoebox dimensions could be retrieved from strong peaks unless an output file was specified.