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Volume shooting point selector #1151

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Merged
dwhswenson merged 3 commits into from
Jul 23, 2024
Merged

Volume shooting point selector #1151

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6975238
Draft VolumeShootingSelector
dwhswenson Jul 13, 2024
79fd13e
Tests for VolumeSelector
dwhswenson Jul 17, 2024
61e75cb
spacing fix
dwhswenson Jul 17, 2024
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8 changes: 8 additions & 0 deletions openpathsampling/shooting.py
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Original file line number Diff line number Diff line change
Expand Up @@ -271,3 +271,11 @@ def probability_ratio(self, snapshot, old_trajectory,
if new_snapshot is None:
NEW_SNAPSHOT_SELECTOR.warn(stacklevel=3)
return 1.0


class VolumeSelector(ShootingPointSelector):
def __init__(self, volume):
self.volume = volume

def f(self, frame, trajectory):
return float(self.volume(frame))

@sroet sroet Jul 22, 2024

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any particular reason you went for float instead of int casting?
(I understand it makes sense from a probablility point of view, but not really from the point of view that the output of volume should be bool)

@dwhswenson dwhswenson Jul 23, 2024

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I'm thinking of it as a special case of a shooting point biasing function, like BiasedSelector. In that case you bias toward certain shooting points using a CV, which returns floats. Really, the actual value that comes out here doesn't matter, as long as it is either 0 or some constant $k$ (I took $k=1$).

FWIW, even UniformSelector technically returns 1.0 for its f. So this also keeps the typing consistent across different selectors.

14 changes: 14 additions & 0 deletions openpathsampling/tests/test_shooting.py
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Expand Up @@ -251,6 +251,20 @@ def test_probability_ratio_modified_coordinates(self, new_coord, expected):
assert prob == expected


class TestVolumeSelector(SelectorTest):
def setup_method(self):
super().setup_method()
self.cv = paths.FunctionCV("Id", lambda x: x.xyz[0][0])
vol = paths.CVDefinedVolume(self.cv, 0.15, 0.35)
self.sel = VolumeSelector(vol)

@pytest.mark.parametrize('frame,expected', [
(0, 0.0), (1, 0.0), (2, 1.0), (3, 1.0), (4, 0.0)
])
def test_f(self, frame, expected):
assert self.sel.f(self.mytraj[frame], self.mytraj) == expected


class TestDeprecations(object):
@pytest.mark.parametrize('selector_class', [ShootingPointSelector,
FirstFrameSelector,
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