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Diffraction Changes¶

Powder Diffraction ¶

DiffractionFocussing now allows the user to define binning parameters for each output spectrum.
AlignAndFocusPowder uses the new binning parameters added to DiffractionFocussing.
New powder cell container type added for POWGEN. SNSPowderReduction now accommodates this container type.
PEARL powder has a new trans_custom focus mode. This allows the user to specify modules to include in the transverse bank focusing using the parameter trans_mod_nums. The module numbers in the range 1-9 can be specified using the same string syntax as run-numbers - e.g. trans_mod_nums="1-3,5" corresponds to focusing modules 1,2,3 and 5.
pystog upgraded from v0.2.7 to v0.5.0, which supports NumPy v2.
ISIS POLARIS powder reduction has a new mode, mode="pdf_norm", for when the chopper is off/stationary with a default van_normalisation_method="absolute". The existing mode="pdf" now has a default van_normalisation_method="relative" (was previously "absolute").
CrossCorrelate and GetDetectorOffsets user documentation improvements.

In ISIS Powder Diffraction Scripts, create_vanadium now works without setting the sample material and geometry/shape (this information is retrieved from the advanced config files for each instrument).
InterpolateBackground now works as expected.

Updated FindGlobalBMatrix to change how reference UBs are chosen before refinement. Output of error and warning messages has also been improved.
Added a table view for groups of peaks workspaces, displaying group indices alongside standard peak data, with all the capabilities of a standard table view.
PeakShapeDetectorBin peak shape introduced to store the detector IDs and bin indices for either TOF or d-spacing units. This peak shape is stored on the Peak object after using the IntegratePeaksShoeboxTOF v1 and IntegratePeaksSkew algorithms.
ISIS Single Crystal Diffraction Reduction Classes usability improvements:
- save_peak_table and save_all_peaks methods now accept keyword arguments (passed to SaveReflections).
- save_nxs=False can now be passed as an optional key word argument to the above functions to turn off saving .nxs peak tables (default is True).
- load_isaw_ub now checks whether the UB file path exists before attempting to run the LoadIsawUB algorithm.
- remove_non_integrated_peaks now has the optional argument min_intens_over_sigma to set min I/Sigma (default is 0).
SaveReflections now has the option SeparateBatchNumbers to write a different batch number/scale factor ID for each run.
IntegratePeaks1DProfile now uses MultiDomainFunction to tie peak profile parameters across pixels.

Corrected logic in the all-face centred reflection condition that would cause an occasional crash in StatisticsOfPeaksWorkspace.
SaveINS now saves only the minimum required symmetry operations to file.