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Refactor waterdynamics to use UpdatingAtomGroup and add benchmark. #20

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hmacdope opened this issue Jul 28, 2021 · 1 comment
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@hmacdope
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Is your feature request related to a problem?

The waterdynamics code currently makes a new AtomGroup for every frame, which is possibly inefficient and isn't in line with the newer analysis modules.

Describe the solution you'd like

We can refactor to use an UpdatingAtomgroup and streamline some of the loop structures to use array operations.

A benchmark would also be needed to assess any possible increases in performance.

@hmacdope hmacdope self-assigned this Jul 28, 2021
@IAlibay
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IAlibay commented Jul 29, 2021

I'm going to tag @alejob here. Given waterdynamics doesn't use the latest AnalysisBase formalism, maybe an overall target to update the whole thing might be a good idea?

@IAlibay IAlibay transferred this issue from MDAnalysis/mdanalysis Nov 3, 2023
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