Shooting point selector with arbitrary bias#1024
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LGTM (assuming codecov is happy)
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## master #1024 +/- ##
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Coverage 81.17% 81.18%
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Files 139 139
Lines 15143 15149 +6
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+ Hits 12292 12298 +6
Misses 2851 2851
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This is ready for review and comment. I will leave it open for at least 24 hours, merging no earlier than Fri 14 May 18:00 GMT (20:00 local). |
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For a very long time, OPS has had the ability to use a Gaussian bias in shooting point selection. That is, given a CV
f, the probability of selecting a shooting pointxwithin a given trajectory is proportional tonp.exp(-a*(f(x)-x0)**2), whereaandx0are parameters set by the user.There is no reason for this to be restricted to Gaussians. This PR introduces a
BiasedSelector, which allows one to use any function (wrapped in an OPS CV) as the bias function. The only reason this didn't exist before is because when we were writing shooting point selectors, I don't think we understood the flexibility that OPS CVs would have.Now, for example, the
GaussianBiasSelectorcould be implemented as:But similarly, one could use any other function.