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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.
The text was updated successfully, but these errors were encountered:
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?
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.
The text was updated successfully, but these errors were encountered: