Ticket #2841 (closed: fixed)

Opened 9 years ago

Last modified 5 years ago

Algorithm to generate expected peak positions in a PeaksWorkspace

Reported by: Janik Zikovsky Owned by: Janik Zikovsky
Priority: major Milestone: Iteration 29
Component: Mantid Keywords:
Cc: pf9@… Blocked By: #2840
Blocking: Tester: Vickie Lynch

Description

The algorithm will use:

  • The instrument geometry
  • A range of incident wavelengths
  • A UB matrix

... in order to determine which pixels should show a peak (and at what TOF/wavelength). This will then be saved into a PeaksWorkspace using the new Peak object (see #2838 peak object, #2840 new PeaksWorkspace).

The algorithm will probably work something like this: go through every detector in the instrument, and look between the min and max wavelength to see how close to a integer HKL the Q can get (taking UB matrix into account). The best pixel (within some tolerance) for each HKL will get a Peak object.

Change History

comment:1 Changed 9 years ago by Janik Zikovsky

  • Milestone changed from Iteration 28 to Iteration 29

comment:2 Changed 9 years ago by Janik Zikovsky

  • Status changed from new to accepted

comment:3 Changed 9 years ago by Janik Zikovsky

(In [11133]) Refs #2841: 2841: Algorithm to generate expected peak positions in a PeaksWorkspace

comment:4 Changed 9 years ago by Janik Zikovsky

(In [11134]) Refs #2841: V3D function to round each member X Y Z to nearest int.

comment:5 Changed 9 years ago by Janik Zikovsky

(In [11135]) Refs #2841: CMakeList for PredictPeaks

comment:6 Changed 9 years ago by Janik Zikovsky

(In [11141]) Refs #2841: Disabled part of test due to raytracing issues.

comment:7 Changed 9 years ago by Janik Zikovsky

(In [11188]) Refs #2871: Use the goniometer rotation matrix in Peak getQSampleFrame. Refs #2841: Algorithm to predict peaks: added a visualization output, parallelized.

comment:8 Changed 9 years ago by Janik Zikovsky

(In [11189]) Refs #2841: For testing, equals() method with tolerance on Matrix.

comment:9 Changed 9 years ago by Janik Zikovsky

(In [11537]) Refs #2841: Added some utility methods to UnitCell. Used UnitCell in PredictPeaks to find HKL range.

comment:10 Changed 9 years ago by Janik Zikovsky

(In [11538]) Refs #2841: PredictPeaks improvements, progress reporting.

comment:11 Changed 9 years ago by Janik Zikovsky

(In [12035]) Fixes #3077: Added method to get goniometer rotation matrix from the Run object. Refs #2841: PredictPeaks uses the UB and goniometer angles.

comment:12 Changed 9 years ago by Janik Zikovsky

(In [12097]) Fixes #3028, refs #2841: PredictPeaks takes in a ReflectionCondition to narrow down the HKLs checked.

comment:13 Changed 9 years ago by Janik Zikovsky

(In [12184]) Refs #2841: PredictPeaks can take a PeaksWorkspace as an input HKL list.

comment:14 Changed 9 years ago by Janik Zikovsky

(In [12186]) Refs #2841: Manual test for PredictPeaks.

comment:15 Changed 9 years ago by Janik Zikovsky

(In [12187]) Refs #2841: Test data file

comment:16 Changed 9 years ago by Janik Zikovsky

(In [12193]) Refs #2841: PredictPeaks modified to use the inelastic UB matrix convention (-HKL's)

comment:17 Changed 9 years ago by Janik Zikovsky

(In [12195]) Refs #2841: Fix test?

comment:18 Changed 9 years ago by Janik Zikovsky

(In [12245]) Refs #2841: Test for getGoniometerMatrix in Run object

comment:19 Changed 9 years ago by Janik Zikovsky

  • Status changed from accepted to verify
  • Resolution set to fixed

comment:20 Changed 9 years ago by Vickie Lynch

  • Status changed from verify to verifying
  • Tester set to Vickie Lynch

comment:21 Changed 9 years ago by Vickie Lynch

  • Status changed from verifying to closed

I see many peaks in the output workspace that match the results from ISAW.

comment:22 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​3688

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