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.
Is your feature request related to a problem?
The waterdynamics code currently makes a new
AtomGroupfor 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
UpdatingAtomgroupand streamline some of the loop structures to use array operations.A benchmark would also be needed to assess any possible increases in performance.