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Add new integration algorithm for single-crystal Bragg peaks #37103

Merged
merged 22 commits into from May 1, 2024
Merged

Add new integration algorithm for single-crystal Bragg peaks #37103

merged 22 commits into from May 1, 2024

Commits on Mar 24, 2024

  1. Add algorithm to perform line integration of single xtal bragg peaks 

    Algorithm is adapted and extended from an algorithm in Gutmann, M. J. (2005). SXD2001. ISIS Facility, RAL
    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 24, 2024
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  2. Add algorithm docs

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 24, 2024
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Commits on Mar 26, 2024

  1. Update guess for inital intensity and bg and fix bg in intial fit

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 26, 2024
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  2. Set some default options for Nelder-Mead minimizer

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 26, 2024
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  3. Update sigma calc to account for variable bin-width

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 26, 2024
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  4. Constrain peak centre to be in extent of data

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 26, 2024
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  5. Add post-fit check on peak fwhm 

    Unfortunately Nelder-Mead minimizer in scipy does not support constraints, otheriwse it would be good to pass this to minimize as a NonlinearConstraint
    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 26, 2024
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  6. Fix bug in bg estimation where no bins with positive intensity

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Mar 26, 2024
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Commits on Apr 2, 2024

  1. Add unit tests

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 2, 2024
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  2. Correct typos in algorithm docs

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 2, 2024
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  3. Add release note

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 2, 2024
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Commits on Apr 3, 2024

  1. Enable shoebox integration test and fix bug due to no ShoeboxResult 

    System test previously not run due to indentation level typo. When enabled the test failed due to a bug trying to get the shoebox dimensions from a strong peak when there was no output file specified (as no ShoboxResult associated with the peak).
    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 3, 2024
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  2. Add new profile integration to BaseSX and add system test

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 3, 2024
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  3. Update release notes

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 3, 2024
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  4. Update unit test values to match jenkins 

    Not sure why the discrepancy with my local build - recent change to numpy version?
    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 3, 2024
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Commits on Apr 9, 2024

  1. Assert individual I/sig values in edge tests 

    Help see why the test is failing!
    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 9, 2024
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Commits on Apr 11, 2024

  1. Fix shoebox system test (previously not ran)

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 11, 2024
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  2. Fix doc test value

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 11, 2024
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Commits on Apr 30, 2024

  1. Typos and rename IoverSigmaThreshold to IOverSigmaThreshold

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 30, 2024
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  2. Add type hinting to fitter class attributes

    @RichardWaiteSTFC
    RichardWaiteSTFC committed Apr 30, 2024
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Commits on May 1, 2024

  1. Merge branch 'main' into 33629_line_integration_algorithm_for_SX

    @RichardWaiteSTFC
    RichardWaiteSTFC committed May 1, 2024
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  2. Remove unnecessary loop over dict items

    @RichardWaiteSTFC
    RichardWaiteSTFC committed May 1, 2024
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