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Volume shooting point selector - #1151

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dwhswenson merged 3 commits into
openpathsampling:masterfrom
dwhswenson:volume-shooting-point-selector
Jul 23, 2024
Merged

dwhswenson merged 3 commits into
openpathsampling:masterfrom
dwhswenson:volume-shooting-point-selector

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@dwhswenson

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This adds a volume-based shooting point selector. It will only select points from a given volume.

(I thought we already had this? I thought this was implemented as part of "Shooting Range" by @hejung in one of our ESDWs? Guess that code never made it into main. Not too hard to recreate this much of it, though.)

@dwhswenson

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This is ready for review and comment. Without review, I will merge this after at least 24 hours, no sooner than Mon 22 Jul 20:00 GMT (15:00 my local).

@sroet sroet left a comment

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one question about your reasoning, looks good either way

self.volume = volume

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

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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)

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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.

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dwhswenson merged commit 2f017ed into openpathsampling:master Jul 23, 2024
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dwhswenson deleted the volume-shooting-point-selector branch July 23, 2024 14:06
@dwhswenson dwhswenson mentioned this pull request Oct 2, 2024
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2 participants