=================== Diffraction Changes =================== Powder Diffraction ------------------ New features ############ - (`#40659 `_) The :ref:`algm-PDFFourierTransform` algorithm has a new minimum range limit, ``Rmin`` for ``Direction="Forward"`` and ``Qmin`` for ``Direction="Backward"``. - (`#40042 `_) HFIR MIDAS instrument definition has been added. - (`#40035 `_) :ref:`AlignAndFocusPowderSlim ` now outputs multiple workspaces, one for each target, when using the ``SplitterWorkspace`` property. The ``SplitterTarget`` property has been removed. - (`#40095 `_) The ``PawleyPattern1D`` class now supports Pawley refinement of TOF workspaces and has new TOF peak profile class ``BackToBackGauss`` for a back-to-back exponential convoluted with a Gaussian. - (`#40095 `_) The ``PawleyPattern1D`` class now supports zero shift and scale factor for reflection d-spacings (equivalent to modifying TZERO and DIFC). - (`#40478 `_) :ref:`algm-StitchByBackground` has been added, which allows for multiple workspaces with different bin widths to be stitched together. - (`#40571 `_) :ref:`AlignAndFocusPowderSlim ` can now accept a :mod:`mantid.dataobjects.GroupingWorkspace` (via the ``GroupingWorkspace`` property) to define which detectors go to which output spectra. - (`#40643 `_) :ref:`AlignAndFocusPowderSlim ` is no longer hard-coded for the VULCAN instrument. Bugfixes ############ - (`#40201 `_) :ref:`SNSPowderReduction ` no longer crashes due to the definition of non-standard sample and container geometries. - (`#40639 `_) :ref:`polaris.create_total_scattering_pdf ` has a new option :ref:`force_high_q_to_1 ` to work around a normalisation bug. Engineering Diffraction ----------------------- New features ############ - (`#40668 `_) The :ref:`Engineering Diffraction interface` can now perform Vanadium normalisation during calibration. - (`#39922 `_) The :ref:`Engineering Diffraction interface` has two new tabs, ``Absorption Correction`` and ``Texture``. - The new ``Absorption Correction`` tab corrects workspaces for the beam attenuation through the sample. - The new ``Texture`` tab combines data from focused workspaces and peak fitting and plots pole figures for experimental data. - Basic usage of these tabs as part of a texture analysis reduction pipeline has been documented in the :ref:`texture technique documentation `. - (`#39931 `_) The automated peak fitting routine ``Engineering.texture.TextureUtils.fit_all_peaks`` has been updated to improve robustness, particularly in terms of fitting peak positions. - (`#40326 `_) :ref:`algm-CreatePoleFigureTableWorkspace` has two new input properties. ``SpectraWorkspace`` is the name for a new output workspace which contains spectra corresponding to rows in the standard ``OutputWorkspace`` table. ``IncludeSpectrumInfo`` is a flag which adds information columns to the final ``OutputWorkspace`` about where each spectra has come from. - (`#40326 `_) The ``Engineering.texture.texture_helper`` module has been created to hold stand alone texture functionality which is independent of specific instrument workflows or workflow classes: - ``show_texture_sample_shape`` shows the sample present on a workspace along with the texture sample directions, and optionally a gauge volume. - ``load_all_orientations`` takes a sequence of workspaces and apply sample orientations, loaded from an input file (as described in the :ref:`orientation file section ` of the :ref:`Texture Analysis Concept doc `). - ``create_pole_figure_tables`` creates a single pole figure table for a sequence of workspaces and their fit parameters. - ``plot_pole_figure`` creates a pole figure plot for a pole figure table. - Pole figure plots created by ``create_pole_figure_tables`` and ``plot_pole_figure`` have flags to add interactive annotation of points in the pole figure (``include_spec_info`` and ``display_debug_info`` respectively). You can also access this information bt holding the "a" key on the keyboard clicking. - (`#40891 `_) The peak fitting routine ``Engineering.texture.TextureUtils.fit_all_peaks`` now outputs a column for each parameter giving the ratio of value to error. - (`#40441 `_) :ref:`algm-EnggEstimateFocussedBackground` now uses multi-threading to speed up execution time by factor ~2-3. - (`#40599 `_) Added calibrated IDF for POLDI (PSI) post upgrade in December 2025. - (`#40599 `_) New loader ``load_poldi_h5f`` for h5f file produced by POLDI post instrument upgrade available in ``plugins.algorithms.poldi_utils``. - (`#40599 `_) New features in :ref:`algm-PoldiAutoCorrelation-v6`: - Added parameter ``NGroups`` to split POLDI detectors into groups and produce an autocorrelation spectrum per grouping. .. image:: ../../images/6_15_release/poldi-ngroups.png :class: screenshot :width: 500px - Detector IDs are now associated with autocorrelation spectra in the output workspace. - (`#40599 `_) New features in the ``PawleyPattern1D`` class from ``Engineering.pawley_utils``: - ``fit_no_constraints`` method to perform 'free' fit - i.e. do not constrain peak centres to predicted positions. - Improvements to the robustness of background estimation. - ``fit_background`` method to fit background function to 1D data using a cost function that is biased to be less sensitive to positive outliers. - (`#40599 `_) Added ``PawleyPattern2DNoConstraints`` class in ``Engineering.pawley_utils`` to do a 'free' 2D refinement of POLDI data Bugfixes ############ - (`#40367 `_) Updated the ``Focus`` tab processing in the :ref:`Engineering Diffraction interface` to remove zeros outside the data limits. - (`#40833 `_) A bug in :ref:`create_total_scattering_pdf ` where loading non-consecutive runs was causing an error has been fixed. - (`#40905 `_) When making use of the :ref:`TextureCorrectionModel`, the divergence correction calculation now scales the errors as well as the intensities. Single Crystal Diffraction -------------------------- New features ############ - (`#40042 `_) Added HFIR IMAGINE instrument image plate instrument definition. - (`#40187 `_) Added new instrument IMAGINE-X. Bugfixes ############ - (`#40291 `_) :ref:`algm-ConvertQtoHKLMDHisto` is now faster by removing an unnecessary copy. - (`#40422 `_) Verified and corrected the IMAGINE-X detector layout using neutron absorbing masks. :ref:`Release 6.15.0 `