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Diffraction Changes

Powder Diffraction

New features

  • AlignAndFocusPowder has been modified to utilize the new binning parameters added to DiffractionFocussing.

  • Added new mode mode="pdf_norm" to ISIS POLARIS powder reduction 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").

  • The ability to define the output binning of each spectra has been added to DiffractionFocussing.

  • Move pystog from v0.2.7 to v0.5.0 which supports numpy v2

  • New container type added in for POWGEN instrument and accordingly the SNSPowderReduction interface has been updated to accommodate this new container type.

  • New focus mode “trans_custom” added to PEARL powder routine which allows a 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.

  • Add more information to CrossCorrelate and GetDetectorOffsets user documenation

Bugfixes

Engineering Diffraction

New features

Bugfixes

  • Fix issue with LoadEventNexus loading banks 1, 5, 6 as single banks

  • Fix Deprecation Warning for getSampleDetails in Fitting tab

Single Crystal Diffraction

New features

  • A new peak shape named detectorbin was introduced to save the detector IDs and bin indices of either TOF or dSpacing domains. This peak shape could be used for Overlap detection, Two-step integration and Eventual visualisation on instrument view.

  • The new peak shape has been associated with the peaks integrated with IntegratePeaksShoeboxTOF v1 and IntegratePeaksSkew integration algorithms.

  • By accessing the detectorbin peak shape users now can view the detector ids associated for each integrated peak from the above algorithms.

  • Use MultiDomainFunction in IntegratePeaks1DProfile to tie peak profile parameters accross pixels.

  • Add option SeparateBatchNumbers to SaveReflections to write a different batch number/scale factor ID for each run.

  • Added table view for group peaks workspaces, displaying group indices alongside standard peak data, with all the capabilities of a standard table view.

  • Updated FindGlobalBMatrix to change how reference UBs are chosen before refinement and improvements made to verbosity of error/ warning reporting for users.

  • Small usability improvements to ISIS Single Crystal Diffraction Reduction Classes:

    • Allow users to pass key-word arguments to methods save_peak_table and save_all_peaks (passed to SaveReflections)

    • Make saving of .nxs file of peak tables in above methods optional using argument save_nxs (default is True)

    • Check UB filepath exists in method load_isaw_ub

    • Added option to set min I/Sigma min_intens_over_Sigma in method remove_non_integrated_peaks (default is 0)

Bugfixes

  • Fix bug in reflection condition affecting all-face centered lattice

Release 6.12.0