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Diffraction Changes

../../_images/PredictFractionalPeaks.png

PredictFractionalPeaks works for peaks off the detector

../../_images/IndexPeaks.PNG

Single Crystal Diffraction

Improvements

  • * PredictFractionalPeaks now has the option to specify a reflection condition to restrict the number of peaks predicted, along with the option to not require a predicted peak to hit a detector. *
  • SaveHKL now saves the tbar and transmission values for shapes and materials provided by SetSample.
  • SelectCellOfType and SelectCellWithForm now return the transformation matrix
  • * IndexPeaks now has options to enter modulation vectors and additional information required for satellite peak indexing. As a result IndexPeaksWithSatellites has been deprecated and will be removed in a future release. *
  • Bugs in LoadIsawPeaks and SaveIsawPeaks for WISH have been fixed.
  • Added IDF for DEMAND (HB3A upgrade)

Bug Fixes

  • IndexPeaks has been fixed so that it correctly reports the number of main & satellite reflections that have been indexed. Also, if a satellite peak cannot be indexed its HKL is reset to 000 rather than accidentally setting it to the HKL of the main reflection.

Powder Diffraction

Improvements

  • The HRPD scripts now mask out the Bragg peaks from the Vanadium.
  • The file-naming scheme for ISIS powder is now controlled by a string template
  • The file-naming of output on HRPD as been updated to closely match old script outputs
  • The ISIS powder scripts for HRPD now integrate over the whole wavelength range by default when calculating the efficiency correction.
  • Geometry definition for LLB 5C1
  • SNAPReduce has an additional parameter MaxChunkSize for customizing the chunking behavior
  • LorentzCorrection has an additional parameter Type for SingleCrystalTOF (default) or PowderTOF
  • The create_total_scattering_pdf method in Polaris scripts now supports merging banks with a weighted mean.
  • The create_total_scattering_pdf method in Polaris scripts now applies the Placzek self scattering correction from CalculatePlaczekSelfScattering.
  • Cropping limits can now be set as a fraction of the data limits for ISIS Powder focusing as well as absolute values.

Bug Fixes

  • The values used to mask the prompt pulse on HRPD have been fixed.
  • AlignAndFocusPowderFromFiles will reload the instrument if logs are skipped
  • Fixed issue with WANDPowderReduction handling of event workspaces
  • Fixed issues with OptimizeLatticeForCellType, SelectCellOfType, SelectCellWithForm and TransformHKL when using modulated structures.

* See associated Image *

Release 4.2.0