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Improve pair search and cell system #4035

Merged
merged 8 commits into from
Dec 17, 2020
Merged

Improve pair search and cell system #4035

merged 8 commits into from
Dec 17, 2020

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jngrad
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@jngrad jngrad commented Dec 10, 2020

Description of changes:

  • added a types argument to system.cell_system.get_pairs() to look only for pairs of particles with the given types
  • API change: renamed get_pairs_() to get_pairs()
  • made mutable access to the internal ParticleDecomposition private
  • avoided one particle copy when switching decomposition
  • made the Verlet lists data structure private
  • removed questionable default cutoff from short_range_loop()

@jngrad jngrad added this to the Espresso 4.2 milestone Dec 10, 2020
@jngrad jngrad requested a review from RudolfWeeber December 10, 2020 18:35
@jngrad jngrad self-assigned this Dec 17, 2020
@RudolfWeeber
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Question on skin in pair search answered in #4022.
I'll add tests on cell system switching in a separate pr

@RudolfWeeber
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@christophlohrmann, this PR contains most of your pair search work. Once it is merged, we continue with #4022.

@RudolfWeeber RudolfWeeber added the automerge Merge with kodiak label Dec 17, 2020
@kodiakhq kodiakhq bot merged commit fd78af0 into espressomd:python Dec 17, 2020
@jngrad jngrad deleted the pair-search-and-domdec branch December 17, 2020 11:47
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@RudolfWeeber RudolfWeeber RudolfWeeber approved these changes

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@jngrad @RudolfWeeber @christophlohrmann @fweik