Improve scaling error model minimisation efficiency #1889
Merged
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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
.