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Diffraction Changes¶

Powder Diffraction ¶

create_total_scattering_pdf in polaris script now creates a total scattering pdf name with a default format that includes the pdf type as a suffix.
create_total_scattering_pdf in polaris script now accepts new parameter pdf_output_name that modifies the output name of the total scattering pdf.

HRPD reduction script 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.
Algorithm WANDPowderReduction no longer displays the button “Replace input workspace”, which was considered confusing.

Fitproperty browser in Fitting tab of Engineering Diffraction interface for ENGIN-X now includes call to FindPeaksConvolve v1 with good defaults, resulting to add peaks found in the range specified with the sliders on the X axis.
GSAS-II tab of Engineering Diffraction interface now supports all lattice parameters being overridden (previously was assumed cubic).

Fitting tab no longer overwrites blank primary log setting in Engineering Diffraction interface when doing a sequential fit.
Fitting tab no longer loads non existing spectra when doing a fit following an ADS clear.
GSAS-II tab now 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.
GSAS-II tab no longer overrides lattice in all phases provided (now only the first phase file lattice is overridden).
GSAS-II tab no longer adds Pawley reflections from all phases to each individual phase.

FindSXPeaksConvolve is now significantly faster by using scipy.signal.convolve instead of scipy.ndimag.convolve.
FindSXPeaksConvolve no longer has the RemoveOnEdge option as the algorithm uses new convolution method that ignores edges.
New algorithm FindGoniometerAngles that does a brute force search for the goniometer rotation angles that maximize the number of peaks indexed by the UB.
New grouping options using HB3AAdjustSampleNorm for DEMAND data.
Diffraction interfaces list now has Garnet in the menu items.
BaseSX now has method plot_integrated_peaks_MD to plot result of IntegratePeaksMD and save in pdf.
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).
New option to use IntegratePeaks1DProfile in BaseSX class (for use in WISH and SXD reduction).
New 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.

LoadNexusProcessed no longer skips peak shapes.
IntegratePeaksShoeboxTOF v1 no longer throws error when no peak found in vicinity of predicted position.
IntegratePeaksShoeboxTOF v1 now allows for retrieving shoebox dimensions from strong peaks even when an output file was not specified.