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Update HydrogenBondAutoCorrel to use capped_distance #2103

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richardjgowers opened this Issue Oct 11, 2018 · 0 comments

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@richardjgowers
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richardjgowers commented Oct 11, 2018

This line in HydrogenBondAutoCorrel could be replaced by lib.distances.capped_distance to make things faster!

https://github.com/MDAnalysis/mdanalysis/blob/develop/package/MDAnalysis/analysis/hbonds/hbond_autocorrel.py#L347

TODO:

  • check what tests are in place for this class
  • add a benchmark for the class
  • make the switch to capped_distance
  • check that exclusions are properly treated
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