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Indirect Inelastic Changes

New features

Algorithms

  • EnergyWindowScan and IndirectQuickRun have been added to perform a quick run of EnergyTransfer, Elwin and optional MSDFit
  • A new algorithm NMoldyn4Interpolation which interpolates simulated data onto reference OSIRIS data
  • A new algorithm Abins which allows comparison of theoretical and experimental INS.
  • A ‘QuickRun’ algorithm SofQWMomentsScan that reduces data and runs through SofQW and SofQWMoments,
    performs a Lorentzian fit and from that result calculates the diffusion coefficient.

Data Reduction

  • Q-values in BASISReduction output are now point data so that their values display correctly when plotted
  • LoadILLIndirect-v2 now checks in the .nxs files which single detectors (SD) are enabled, and loads only those instead of all, while moving them to the correct angle read from the file.
  • New IndirectILLEnergyTransfer algorithm performs initial data reduction steps for IN16B instrument data at ILL.
  • New IndirectILLReductionQENS algorithm performs complete multiple file reduction for Quasi-Elastic Neutron Scattering (QENS) data from IN16B instrument at ILL.
  • New IndirectILLReductionFWS algorithm performs complete multiple file reduction for the elastic and inelastic fixed-window scan data from IN16B instrument at ILL.
  • Deprecated IndirectILLReduction and ILLIN16BCalibration algorithms.
  • When plotting ConvFit results “Two Lorentzians” will produce plots for both lorentzians

Data Analysis

  • TeixeiraWaterSQE models translation of water-like molecules (jump diffusion).
  • GetQsInQENSData Extracts or computes Q values from a MatrixWorkspace.
  • Elwin and ‘QuickRun’ algorithms now uses sample environment units found in sample logs
  • IsoRotDiff models isotropic rotational diffusion of a particle tethered to the origin at a constant distance.

Corrections

CalculatePaalmanPings

  • Option to calculate number density from mass density

Absorption

  • Option to calculate number density from mass density
  • Absorption geometry has been updated to use the MonteCarloAbsorption method

Tools

Transmission

  • Option to calculate number density from mass density

Diffraction

  • Add option for normalisation by vanadium to spectroscopy mode. Divides the sample by vanadium after container subtraction.

Vesuvio

Improvements

  • Data saved in an ASCII format using the EnergyTransfer interface can be re-loaded into Mantid
  • TOSCA instrument definition file has been updated
  • When plotting from interfaces the plots now display error bars as standard
  • I(Q, t)Fit now uses the ExpDecay and StretchedExp functions already in Mantid

Bugfixes

  • Clicking ‘Save’ without creating a res file in ISISCalibration no longer causes an error
  • Fixed issue when trying to plot multiple spectra from Indirect interfaces
  • The plot options for I(Q,t)Fit had ‘beta’ displayed twice and the options did not plot the respective parameter
  • Jumpfit creates a HWHM workspace in order to avoid the original workspace data being halved whenever loaded

Full list of changes on GitHub