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Indirect Inelastic Changes

New features

Algorithms

  • SwapWidths This algorithm is to be used on a BayesQuasi widths workspace where the 2 widths cross over for ascending Q value. The swap point is selected and a new workspace created which is then suitable for use in JumpFit.

Corrections

Container Subtraction

  • Added new Shift x-values of container by adding option to allow for the use of non aligned peak centres between Sample and Container.

Apply PaalmanPings

  • Added new Shift x-values of container by adding option to allow for the use of non aligned peak centres between Sample and Container.

Absorption

  • Added new Shift x-values of container by adding option to allow for the use of non aligned peak centres between Sample and Container.

Data Analysis

ConvFit

  • Mini plot shows a curve for the Diff after fitting the model as well as the fitted data in the interface

  • After selecting Use in the parameter under Delta Function, this now displays the centre of the Delta Function

I(Q,t)

TiledPlot for I(Q,t) interface in the Data Analysis tab

TiledPlot for I(Q,t) interface in the Data Analysis tab

  • I(Q,t) now has a Tile Plot option that allows you to plot all the spectra in the output in a tile view.

I(Q,t) Fit

  • I(Q,t) Fit now plots the Diff after fitting the model as well as the fitted data in the mini plot within the interface.

Data Reduction

ILL Energy Transfer

Diffraction

  • OSIRIS DiffOnly diffraction now allows for the user to specify a range of spectra (spectra min /spectra max)

Improvements

Progress Tracking

Many of the algorithms in Mantid have been given progress tracking. This means that it is now easy to see the progress of an algorithm while it is running in terms of percentage of completion and labels detailing the current process. You can also cancel these algorithms while they are running. So far the algorithms that have been given progress tracking include:

  • ApplyPaalmanPingsCorrections

  • BayesQuasi

  • ConvolutionFitSequential

  • CylinderPaalmanPingsCorrection

  • EVSDiffractionReduction

  • FlatPlatePaalmanPingsCorrection

  • Indirect Calibration

  • Indirect Energy Transfer

  • Indirect Resolution

  • PlotPeakByLogValue

  • ResNorm

  • SofQWMoments

  • Symmetrise

  • TimeSlice

  • TransformToIqt

Mantid Algorithms

  • BayesQuasi (previously in IndirectBayes.py) has been adapted to be a Mantid algorithm. This has not effected the way this script is used in the Indirect Bayes: Quasi tab, but it does now have a dialogue box interface from the algorithm list as well. This also allows for better testing and progress tracking of the algorithm.

Validation

  • Empty data input fields now have a better error message (this was previously blank)

  • ISIS Energy Transfer

    • Data is now validated in Removal of Background (TOF) to ensure that data in for Start and End is within the data range for the ToF of the raw file.

    • Rebin Width can now be negative indicating a logarithmic binning this was the default case for TOSCA and TFXA but the validation was stopping this in the case of TFXA

    • PlotTime spectra is validated to ensure it can not load Spectra outside of the possible range for the current instrument

  • ContainerSubtraction

    • Additional validation to ensure that the number of histograms in the sample are the same as the number of histograms in the container

  • Quasi

    • Interface now has additional validation to ensure that the current default save directory is set and if not, the user is asked if using the current working directory is ok.

    • EMin/Emax validation to ensure that EMin < EMax

  • ConvFit

    • Interface now ensures that if temperature correction is checked in the interface then a value must be provided in the corresponding input field.

  • ResNorm

    • No longer causes a crash in Mantid when run with no input files provided for Resolution or Vanadium

    • EMin/Emax validation to ensure that EMin < EMax

  • Absorption

    • Interface now has validation to ensure the chemical formula entered for the sample and the container are valid.

  • CalculatePaalmanPings

    • Interface now has validation to ensure the chemical formula entered for the sample and the container are valid.

Workflow diagrams

  • Several additional workflow diagrams have been added to the documentation of algorithms. These algorithms include:

    • TOSCABankCorrection

    • IndirectFlatPlateAbsorption

    • IndirectCylinderAbsorption

    • IndirectAnnulusAbsorption

    • EVSDiffractionReduction

    • MuscatSofQW

    • OSIRISDiffractionReduction

    • FlatPlatePaalmanPingsCorrection

    • FuryFitMultiple

    • ProcessIndirectFitParameters

Misc

  • The naming convention used for files produced in Indirect Corrections has been updated to be more informative of what changes took place.

  • The naming convention for files that are loaded in the Indirect Data Reduction section has been changed to ensure consistency. It is now [full instrument name] + [run number] + _ + [analyser] + [reflection] + _red - This should all be lower case and any leading zeros should be removed.

  • FABADA

    • For most of our applications the MaxIterations parameter should be at least 1e6, the new default value. This is now properly passed through to the PlotPeakByLogValue algorithm for sequential fitting.

  • Multi Data Set Fitting

    • Many additions and corrections. This gives more functionality than the ConvFit interface.

Bugfixes

Major

  • Added Height of Delta function to the property table in ConvFit tab when it is in use.

  • Include _red at the end of files produced in Indirect Corrections so they can be used in other interfaces.

  • ResNorm should no longer have issues running/saving files when the Resolution input is a workspace not a file.

  • Files for the IN16B instrument at the ILL no longer cause Mantid to crash when loaded and now can be used in ConvFit.

  • It should now be possible to save workspaces from the output of I(Q, t) regardless of the name of Input workspaces.

  • In ConvFit the resolution workspace is now extended to match the number of spectra in the sample workspace when the algorithm is run rather than when the workspaces are loaded. This makes ConvFit more robust when the interface is being manipulated quickly.

  • Remove the auto-running of various interfaces including: ISIS Diagnostics, Moments and JumpFit when variables in the property tree are changed.

  • The ContainerSubtraction interface now allows for _multi_ files to be used (those which are reduced from multiple run numbers). This was previously being incorrectly stopped due to validation.

  • The Quasi interface now works correctly with _ResNorm files

  • It is once again possible to Load _sqw files in to the ConvFit interface

Minor

  • In the Indirect Data Reduction tab, Removal of Background (ToF) is now also validated when Plot Time is called not only on a call to Run.

  • Ensure that the spectra range in ConvFit maps correctly onto the fitted workspaces in the workspace group when plotting in the mini plot.

  • Further improved Sample logs in Corrections to include shift of Container.

  • The curve that represents the Container plotted in the mini plot in ContainerSubtraction now scales accordingly with the Scale Container by factor option in the interface.

  • Fold Multiple Frames is no longer checked by default for IRIS and OSIRIS in ISIS Energy Transfer.

  • Reduced the number of calls to the FileFinder in LoadVesuvio.

  • The plot options in I(Q, t) Fit have been reordered to be consistent with other interfaces in Indirect.

  • Ensured FWHM and Fitting Range in the plot and parameter tree in ConvFit update automatically based on the resolution of the instrument in the IDF and the range of the data being fitted in the mini plot.

  • ResNorm can now accept files of the old or new naming convention. It even works with a combination of the two.

  • ProcessIndirectFitParameters algorithm no longer produces a __TMP workspace when executed.

  • Absorption Corrections interface now has improved default values for Scale (1.000) and Shift (0.000).

  • Moments interface now has an improved default value for Scale (1.000).

  • ConvFit

    • Plots the Diff of Fit Single Spectrum

    • Improved default values for many of the properties in the property tree. They now default to 1 rather than 0.

    • Does not crash if you change fit type or Plot Single Spectrum without data input files

Full list of changes on github