========================== Indirect Inelastic Changes ========================== .. contents:: Table of Contents :local: Algorithms ---------- New ### - :ref:`SimpleShapeMonteCarloAbsorption ` has been added to simplify sample environment inputs for MonteCarloAbsorption. - :ref:`algm-CalculateMonteCarloAbsorption` calculates Paalman Pings absorption factors from a sample and container workspace, given shape specific input. Improved ######## - The following changes were made to the :ref:`algm-MSDFit` algorithm: - Added model selection to the :ref:`algm-MSDFit` algorithm, with three current models: :ref:`MsdGauss `, :ref:`MsdYi `, and :ref:`MsdYi `. New models now work with workspaces in :math:`Q` not :math:`Q^2` (e.g. _eq workspaces 'Elastic Q'). - The following changes were made to the :ref:`algm-ConvolutionFitSequential` algorithm: - Added 'ExtractMembers' property to :ref:`algm-ConvolutionFitSequential` - this allows for extracting the members of the convolution fitting into their own workspaces. - Property to pass the workspace index added to :ref:`algm-ConvolutionFitSequential`. - The :ref:`algm-ConvolutionFitSequential` now performs correct treatment of the resolution function: convolve sample and resolution spectra with same momentum transfer. - The following changes were made to the :ref:`algm-ISISIndirectDiffractionReduction` algorithm: - Manual D-Ranges can now be supplied as a list/range, to the :ref:`algm-ISISIndirectDiffractionReduction` algorithm, each corresponding to their respective runs, in the supplied order. - The Sum Files option in the :ref:`algm-ISISIndirectDiffractionReduction` algorithm now allows for correctly corresponding each sum of sample runs defined with a range (e.g. A-B, where A and B are run numbers) to the corresponding vanadium run, dependent on D-Range. - The 'Sample Runs' field in the :ref:`algm-ISISIndirectDiffractionReduction` algorithm now recognizes 3 operators: '-', '+', ':'. The '-' operator is used to supply a given range of runs and sum them when SumFiles is checked. The '+' operator is used to supply a given list of runs and sum when SumFiles is checked. The ':' operator is used to supply a range of runs, which will never be summed. - The Grouping Policy in :ref:`algm-ISISIndirectDiffractionReduction`, now allows for grouping with a Workspace. - :ref:`FlatPlatePaalmanPingsCorrection ` now supports `Direct` and `Indirect` modes. - :ref:`BASISReduction ` can save to NXSPE format. Bugfixes ######## - :ref:`algm-ElasticWindowMultiple` now correctly normalizes by the lowest temperature - rather than the first one. - An issue has been fixed in :ref:`algm-IndirectILLEnergyTransfer` when handling the data with mirror sense, that have shifted 0 monitor counts in the left and right wings. This was causing the left and right workspaces to have different x-axis binning and to fail to sum during the unmirroring step. - An issue has been fixed in :ref:`algm-IndirectILLReductionFWS` when the scaling of the data after vanadium calibration was not applied. - :ref:`algm-CalculateSampleTransmission` now divides by the tabulated wavelength when calculating the absorption cross section. Indirect Interfaces ------------------- - The Indirect Absorption Corrections interface has been replaced with Calculate Monte Carlo Absorption Corrections; using the new :ref:`algm-CalculateMonteCarloAbsorption` algorithm. - In the Indirect ConvFit interface, EISF is now extracted as a parameter when performing a single fit using 'Fit Single Spectrum'. - The Indirect *S(Q, W)* interface now automatically replaces NaN values with 0. - The Save Result option in the Indirect Elwin interface now writes to file the temperature-dependent elastic intensity normalized to the lowest temperature. - Model selection is available in the Indirect MSDFit interface, providing the option to choose one of the three models available in the :ref:`algm-MSDFit` algorithm. - Removed fit option from plot options drop-down menu, in the Indirect Bayes interface. - Use Manual Grouping in the Indirect Diffraction interface now functions in the same way as the equivalent option in the Indirect ISISEnergyTransfer interface; providing and option to choose the number of groups and subsequently grouping by detector. - Plot Current Preview is now an available option across all Indirect interfaces, where a mini-plot is shown within the interface. Vesuvio ------- - Added flag for disabling multiple scattering corrections: flags['ms_flags']['ms_enabled']. - Added method for specifying a mass by chemical symbol e.g. H for hydrogen, O for oxygen. - Multiple scattering corrections for back-scattering spectra now approximate the hydrogen peak, this is done in the :ref:`algm-VesuvioCorrections` algorithm. This feature is incomplete for 3.11. - :ref:`algm-VesuvioCorrections` has the additional property: 'MassIndexToSymbolMap'. MassIndexToSymbolMap is used to map from an index of mass in the 'Masses' property to a chemical symbol. - :ref:`algm-VesuvioCorrections` takes the additional property: 'HydrogenConstraints'. HydrogenConstraints are used to constrain the hydrogen peak for multiple scattering corrections in back-scattering spectra. - Gamma Corrections are no longer done for back-scattering spectra in the :ref:`algm-VesuvioCorrections` algorithm. General ------- Dropped ####### - `LoadILLIndirect-v1 `_, `IndirectILLReduction `_, `ILLIN16BCalibration `_ algorithms deprecated since v3.9, are now removed. Bugfixes ######## - A number of Python indirect algorithms that use :py:obj:`mantid.kernel.MaterialBuilder` allowed setting the mass density for a material. The density was set incorrectly where the chemical formula had more than one atom, this is now fixed. `Full list of changes on GitHub `_