Diffraction#

Note

These release notes were migrated from the retired Mantid wiki (archive.mantidproject.org).

Single Crystal Diffraction#

New Single Crystal Algorithms#

  • Filter Peaks workspaces by operators on the Miller indices FilterPeaks

  • Finds chi and omega rotations for two runs whose sample positions differ by only their phi angles GoniometerAnglesFromPhiRotation

  • Displays offsets of h,k,and l from an integer along with bank and run number ShowPeakHKLOffsets

  • New single crystal peak integration option to integrate cylinder instead of sphere and fit profile along length of cylinder IntegratePeaksMD

  • Load will now load a single crystal peaks or integrate file

  • New workspace containing number of peaks integrated to I/sigI levels is output to help determine radius for integrating single crystal peaks PeakIntensityVsRadius

Handling large PeaksOverlays for the SliceViewer#

  • PeaksViewer performance profiling

  • Change the way that Peaks Workspaces are over-plotted in the PeaksViewer to provide better handling for numbers of peaks of the order 10^3 or greater

  • Create new Parallel-processing algorithms PeaksInRegion to provide very fast calculations as a back-end for the PeaksViewer GUI

  • New Parallel-proccesing algorithm called PeaksOnSurface, which is more flexible than PeaksInRegion, but not yet utilised by the GUI

  • New widget layout for the PeaksViewer, more compact, and works better cross-platform

Python Additions#

  • First cut at calculating in-plane angles. Peformed entirely via a python wrapper class.

  • PeaksWorkspaces can be overplotted via python

  #################
  svw = plotSlice('QLab')
  sv = svw.getSlicer()
  # Over-plot two peaks workspaces
  sv.setPeaksWorkspaces(['peaks_qLab', 'peaks_qLab_Integrated'])
  # Clear the peaks workspaces
  sv.clearPeaksWorkspaces()

Noteworthy Fixes#

  • Fixed crash in FindPeaksMD

  • Fixed memory leak in CalibrateRectangularDetectors

  • Find and store errors in reciprocal lattice parameters (SCD) when found using least squares optimisation

  • Address usability issues in the OptimizeCrystalPlacement Algorithm

Powder Diffraction#

New Algorithms#

  • RemoveLowResTOF is able to save the low resolution TOF neutron events, which were discarded previously, to an addition workspace.

  • SaveGSS and LoadGSS can use spectrum IDs as bank ID.

  • Low resolution TOF can be reduced as data in a new diffractometer bank.

Noteworthy Improvements#

  • PDF calculator

    • calculate Q(S(Q)-1

    • Improve PDFFourierTransform

  • FindPeaks

    • Algorithm FindPeaks is refactored and improved with robustness

    • GetDetOffsetMultPeaks is benefited from improvement on FindPeaks. For example, calibration of POWGEN’s detector is significantly better than before. (see graph)

Instrument Geometry#

  • POWGEN’s information for the geometry is updated as survey and alignment has new values for instrument geometry.

Python Additions#

  • Material is exposed to Python