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Improve scaling error model minimisation efficiency #1889

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merged 4 commits into from
Sep 24, 2021

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jbeilstenedmands
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Small change to allow vectorised calculation when calculating sorted deviations for scaling error model minimisation, avoids creating a very large list with range. Also update the equivalent code in the plotting code.
This function is called at each iteration of minimisation so offers significant savings.
For a large dataset of 5.8M reflections, error model minimisation (x2 per scaling job) down from ~8.5s to ~4.0s , for Beta-lactamase (300K reflections), down from ~0.7s to ~0.2s.

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codecov bot commented Sep 24, 2021

Codecov Report

Merging #1889 (713bcd0) into main (a4634b2) will increase coverage by 0.00%.
The diff coverage is 95.00%.

@@           Coverage Diff           @@
##             main    #1889   +/-   ##
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  Coverage   67.10%   67.10%           
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  Files         617      617           
  Lines       69591    69596    +5     
  Branches     9678     9673    -5     
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+ Hits        46697    46702    +5     
  Misses      20951    20951           
  Partials     1943     1943           

@jbeilstenedmands jbeilstenedmands merged commit 0799652 into main Sep 24, 2021
@jbeilstenedmands jbeilstenedmands deleted the scaling_error_model_efficiency branch September 24, 2021 15:18
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2 participants