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Diffraction Changes

Powder Diffraction

New features

  • For the ILL/D2B instrument, only calibrated data are loaded from the nexus file.

  • The ISIS powder diffraction scripts now support per detector Vanadium normalisation. So far this has only been enabled on the POLARIS instrument.

  • It is now possible to provide more than one detector height range in PowderILLDetectorScan.

  • The InitialMask and FinalMask properties of PowderILLDetectorScan have been removed.

  • Improvements to PEARL powder reduction output file and directory naming; .gss files and TOF and d-spacing .xye files are now in separate directories.

  • OSIRIS scripts now use a new focus function instead of the run_diffraction_focusing function to perform the focusing. Results should be the same.

  • The create_vanadium function has been added to the OSIRIS object which should be called before the focus function to create the vanadium runs.

  • It is now possible to mask out detectors in the absorption and multiple scattering calculations AbsorptionCorrection, PaalmanPingsAbsorptionCorrection, and MultipleScatteringCorrection.

  • New parameter MinimumSignalToNoiseRatio has been added to the FitPeaks and PDCalibration algorithms. This will exclude peaks from automated fitting below a threshold signal-to-noise ratio estimated from the data in the fitting window.

  • Additional, optional, source terms added to the EstimateResolutionDiffraction. For instruments with small detector pixels (e.g. SNAP), the size of the source is the overwhelming contributor to the resolution calculation.

  • EstimateResolutionDiffraction will average the resolution from summed pixels.

Instrument view showing the calculated dTOF/TOF resolution for the SNAP instrument (SNS) using the EstimateResolutionDiffraction algorithm.

Bugfixes

Engineering Diffraction

New features

  • The GSASII tab outputs the sample logs attached to the relevant focused data, as specified in the Engineering Diffraction settings. This behaves in the same way as before for the fitting tab.

  • It is now possible to load and plot multiple phases in the GSASII tab.

Bugfixes

  • Extra validation has been added to the Path to GSASII setting so that Workbench no longer crashes if a GSAS refinement is run with an invalid GSASII path in settings.

  • Loading or creating a calibration now fills the GSASII tab with the currently loaded calibration’s .prm file.

  • Check GSASII reflection file output exists before loading results in GSASII tab (this can happen if no reflections are within the TOF limits specified).

  • Prevent TOF limits having min > max in GSASII tab.

Single Crystal Diffraction

New features

  • Added new methods to calculate the directions of the reverse incident and scattered beam within Peak.

  • Added new method to calculate the direction cosine from a provided direction within OrientedLattice.

  • OptimizeLatticeForCellType now properly supports mnp-modulation vectors.

  • SaveHKL supports 6-column hklmnp format.

  • LoadHKL supports 6-column hklmnp format.

  • FilterPeaks can now filter out modulation vectors by \(m^2+n^2+p^2\).

  • SortHKL skips modulation vectors.

  • StatisticsOfPeaksWorkspace skips modulation vectors.

  • SaveNexus now supports modulation vectors.

  • LoadNexus now supports modulation vectors.

  • CompareWorkspaces now supports modulation vectors.

  • Peaks workspaces now display IntHKL and IntMNP columns.

  • Add new instrument definition for SXD post bank 1 detector upgrade.

  • Add option OptimiseXWindowSize to fix TOF (or d-spacing) window extent below a threshold \(intensity/sigma\) (ThresholdIoverSigma) in IntegratePeaksSkew.

  • Improved formatting of plots in pdf output of IntegratePeaksSkew.

  • Parameter NTOFBinsMin in IntegratePeaksSkew now refers to the number of non-zero bins in the integration window with \(y/error > 1\).

  • Support workspaces with d-spacing xunit in IntegratePeaksSkew.

Output from IntegratePeaksSkew algorithm run on a workspace with xunit of d-spacing.

Bugfixes

  • Increased the number of nearest neighbor detector pixels to search for in PredictPeaks that caused some obvious peaks on detector to be missed.

  • Fixed the calculation of direction cosines in SaveHKL and SaveHKLCW

  • Added back in Peak method getDetectorID() that was removed in previous release associated with LeanElasticPeak.

  • Fixed a bug in estimating TOF window parameters in IntegratePeaksSkew.

  • IndexPeaks now properly accounts for fractional offsets when RoundHKLs=True.

Release 6.7.0