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Save single-crystal shoebox/skew integration on peak shape for subsequent overlap detection and two-step integration #38254

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RichardWaiteSTFC opened this issue Oct 21, 2024 · 3 comments · Fixed by #38433 · May be fixed by #38452
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Diffraction Issues and pull requests related to diffraction ISIS Team: Diffraction Issue and pull requests managed by the Diffraction subteam at ISIS Single Crystal Issues and pull requests related to single crystal
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@RichardWaiteSTFC
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RichardWaiteSTFC commented Oct 21, 2024

Is your feature request related to a problem? Please describe.
Q-space integration methods save the peak shape (sphere or ellipsoid) on the peak.

For example PeakShapeEllipsoid here

PeakShapeEllipsoid::PeakShapeEllipsoid(const std::vector<Kernel::V3D> &directions, const std::vector<double> &abcRadii,

Is set on each peak during the Q-space integration here

PeakShape *ellipsoidShape =
new PeakShapeEllipsoid(eigenvects, peakRadii, backgroundInnerRadii, backgroundOuterRadii,
CoordinatesToUse, this->name(), this->version(), translation);
p.setPeakShape(ellipsoidShape);

This peak shape is currently used only for visualisation purposes - but could have other uses.

Describe the solution you'd like
It would be good to save the detector IDs and TOF bin indices in a similar shape e.g. DetectorTOFShape this could be used for:

  • Overlap detection post integration (peaks could be excluded or flagged as combined)
  • Two-step integration - re-integrate weak peaks using strong peak dimensions
  • Eventual visualisation on instrument view (i.e. show bounding box of peak)
@RichardWaiteSTFC RichardWaiteSTFC added Diffraction Issues and pull requests related to diffraction Single Crystal Issues and pull requests related to single crystal ISIS Team: Diffraction Issue and pull requests managed by the Diffraction subteam at ISIS labels Oct 21, 2024
@RichardWaiteSTFC RichardWaiteSTFC added this to the Release 6.12 milestone Oct 21, 2024
@RichardWaiteSTFC
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RichardWaiteSTFC commented Oct 22, 2024

Integration algorithms that require peak shape to be saved on the Peak object:

  • IntegratePeaksSkew
  • IntegratePeaksShoeboxTOF
  • IntegratePeaks1DProfile

@RichardWaiteSTFC
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Please leave IntegratePeaks1DProfile until after big refactor in #38439

@warunawickramasingha
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Reopening the issue since the merged PR #38433 was meant to partially fix this issue and another PR linked to the issue is still in progress.

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Labels
Diffraction Issues and pull requests related to diffraction ISIS Team: Diffraction Issue and pull requests managed by the Diffraction subteam at ISIS Single Crystal Issues and pull requests related to single crystal
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