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Indirect Geometry Changes¶

New Features ¶

Add option for negative reflection to the indirect data manipulation Symmetrise tab.
Add Q-Spacing Output for OSIRIS Instrument in Indirect Diffraction UI. The interface now produces three outputs in three units (Q-spacing, D-spacing, and Tof) instead of the previous two (D-spacing and Tof).
Add unit option to Indirect Diffraction UI output plot options. Users can now choose from “D-spacing” or “Q-spacing” unit options.

A bug has been fixed that caused the Elwin tab to not run specific spectra when using the workspace input method.
Fixed a hard crash caused by attempting to load an empty list of enabled SD detectors of IN16B data in LoadILLIndirect.
Fixed a bug that caused the function to not be updated when the workspace attribute was changed (e.g. resolution or tabulated function). This would lead to a crash as Mantid believed that the option was invalid.
Fixed a hard crash caused by highlighting and removing more cells than rows in the data input table from the ConvFit tab of the Inelastic Data Analysis Interface.

Major changes have been made to the treatment of temperature in Abins and Abins2D. This gives slightly different results at low temperatures (i.e. the 10K default) and significantly different results at higher temperatures. The new methodology is in clearer agreement with the published literature, and gives close results to other implementations. The supporting documentation has been updated to reflect the mathematics behind recent versions of Abins/2D.
Added algorithms for the ANSTO EMU instrument to support elastic and inelastic reduction processing.

Updated the CRYSTAL parser for Abins to accept files with complex eigenvectors expressed as “ANTI-PHASE”. This seems to be the notation used for calculations on a regular q-point mesh, such as when performing Fourier interpolation to obtain a dense DOS.
Fixed a bug when loading certain vasprun.xml files in Abins. If the VASP user enables selective dynamics and IBRION=6, VASP will ignore the frozen atoms when calculating vibrational frequencies. This created an unexpected number of degrees of freedom.
The weighting of quantum orders in Abins and Abins2D has been corrected. The previous behaviour led to underestimation of orders 3+ (generally comprising the “phonon wing”) when using Autoconvolution with QuantumOrderEvents=2, and exaggeration of order 2 (but with correct orders 3+) when using Autoconvolution with QuantumOrderEvents=1. With this bugfix in place the magnitude of order 2 is very similar whether calculated analytically or by convolution.
Abins no longer creates persistent hidden workspaces when using SaveAscii.