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Support for constraints in RandomVelocities #618

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merged 6 commits into from Nov 4, 2016

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dwhswenson
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@dwhswenson dwhswenson commented Oct 19, 2016

Previously, the RandomVelocities snapshot modifier did not account for constraints. This could cause problems in committor simulations (or aimless shooting, when we add that).

This PR adds OpenMMEngine.apply_constraints. This does not require that other engines (e.g., Toy) include an apply_constraints method. That keeps the simplest engines simple, in cases where there's no such thing as constraints.

  • Add apply_constraints function to OpenMM engine
  • Use snapshot.engine.apply_constraints(snapshot) in RandomVelocities, within try: except:
  • Tests
  • Update docs/docstrings

@dwhswenson dwhswenson added this to the 1.0 milestone Oct 19, 2016
@dwhswenson dwhswenson self-assigned this Oct 19, 2016
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Tests pass; docstrings done. Ready for review.

@dwhswenson dwhswenson assigned jhprinz and unassigned dwhswenson Nov 2, 2016
@dwhswenson dwhswenson changed the title [WIP] Support for constraints in RandomVelocities Support for constraints in RandomVelocities Nov 2, 2016
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jhprinz commented Nov 4, 2016

very nice. Will merge.

@jhprinz jhprinz merged commit fbb844f into openpathsampling:master Nov 4, 2016
@dwhswenson dwhswenson deleted the apply_constraints branch January 12, 2017 14:57
@dwhswenson dwhswenson restored the apply_constraints branch January 12, 2017 14:57
@dwhswenson dwhswenson deleted the apply_constraints branch March 15, 2018 14:26
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2 participants