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atomselect improvements #133

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stefdoerr opened this issue Nov 3, 2023 · 0 comments
Open

atomselect improvements #133

stefdoerr opened this issue Nov 3, 2023 · 0 comments
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enhancement New feature or request

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@stefdoerr
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  1. Current implementation does bond detection using 3D histograms. For unwrapped trajectories those histograms end up huge and kill the process. Should rethink the implementation or at least throw a warning when performing atomselect on unwrapped trajectories
  2. Speed it up by only doing bond detection when necessary. For example in resid 158 there is no need to calculate the bonds.
@stefdoerr stefdoerr added the enhancement New feature or request label Nov 3, 2023
@stefdoerr stefdoerr self-assigned this Nov 3, 2023
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