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Indirect Inelastic Changes

New features

Algorithms

• IndirectNormSpectra algorithm is designed to normalise all spectra in a MatrixWorkspace so that the maximum value for any spectra is 1.

• IqtFitSequential algorithm has been added to sequential Iqt Fit data. This algorithm will be mainly used in the IqtFit interface.

Data Analysis

Jump Fit

• The interface now has the option to plot a guess of what the fit will look like before running the algorithm.

• The Plot button is no longer present in the interface as it is no longer used.

Diffraction

• OSIRIS Diffraction DiffOnly interface and the OSIRISDiffractionReduction algorithm now support the use of multiple contianer runs. Additional validation also ensures you have the same number of sample/vanadium/container runs.

Vesuvio

• The following Mantid algorithms used for Vesuvio have been added:

  • VesuvioPreFit

  • VesuvioTOFFit

  • VesuvioCorrections

• The script used to process data for Vesuvio has also been added. This used to be called VesuvioWorkflow.py, but is now named VesuvioCommands.py.

• The following Vesuvio specific algorithms have been updated to have their name prefixed by Vesuvio:

  • VesuvioCalculateGammaBackground previously CalculateGammaBackground

  • VesuvioCalculateMS previously CalculateMSVesuvio

  • VesuvioDiffractionReduction previously EVSDiffractionReduction

• LoadVesuvio now has the option to load the monitor data in addition to its normal operation. This is loaded as an additional separate workspace.

• Added a fit function to fit a multivariate Gaussian profile (MultivariateGaussianComptonProfile)

• Added VesuvioThickness algorithm to calclulate the sample density

Improvements

• IqtFitMultiple (previously the function FuryFitMult in IndirectDataAnalysis.py)

  has been adapted to be a Mantid algorithm. This has not effected the way this script is used in the Indirect Data Analysis: I(Q,t) Fit tab, but it does now have a dialogue box interface from the algorithm list. This also allows for better testing, progress tracking and documentation of the algorithm.

• BASISReduction now accepts Vanadium runs for normalization, and one option to normalize by the maximum of the first spectrum.

• QECoverage planning tool has now been updated, There is now an Emin option included for direct tab,

  If Emin or Emax are left empty; appropriate values are set automatically, the negative values of Ei are treated as positive, appropriate informative pop-up messages displayed for invalid values and minor calculations updates.

• The file OSIRIS_GSS_Parameters.prm which describes OSIRIS in the .prm, format has been added to the instrument directory. This file can

  be used together with .gss files from OSIRIS diffraction.

• OSIRISDiffractionReduction has an additional DRange added for conversion from time regime.

• Updated the SimulatedDensityOfStates workflow diagram to show an overview of the algorithm.

• the Iqt interface now validates that EMin is strictly less than EMax and that they are both not equal to 0

Bugfixes

• BayesQuasi no longer crashes if the you supply data with trailing or leading zeros

• ISISIndirectEnergyTransfer only corrects for detailed balance when one is actually specified as input.

• SimulatedDensityOfStates should no longer manipulate the actual data values and only rebins the data to the desired bin width.

• VesuvioCorrections no longer always fits using only the first spectrum in the input workspace.

• Fix bug with :ref: BayesQuasi <algm-BayesQuasi> docs not displaying online

• BayesStretched interface now gives the option of using the current working directory if no default save path is provided.

• The mini plot range bars in all interfaces now automatically update when a file is loaded.

• In the I(Q, t) Fit interface, checking the plot guess check box now correctly adds and removes the curve from the plot

• In the BayesQuasi interface ResNorm files are now automatically loaded from file locations when entered.

• LoadVesuvio now correctly parses input in the form 10-20,30-40,50-60

• The ApplyPaalmanPings interface no longer crashes when attempting to preview different spectra when shift option is checked but the algorithm has not been run

• The ContainerSubtraction Interface should no longer crash when changing preview spectra in the miniplot

• Using the Spectra option in S(Q,w) interface now works correctly

• IqtFitSequential and IqtFitMultiple now correctly add sample logs to their output workspaces

• It is now possible to properly update the Rebinning option in the ISISCalibration interface in Indirect Data Reduction

• The Plot Output options in the I(Q, t) Fit interface now update properly when switching between Fit Types

• The Data Reduction ISIS Calibration interface should now update the range bars correctly for OSIRIS

Full list of changes on GitHub