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Merged
jhprinz merged 8 commits into from
Mar 13, 2017
Merged

Fast ensemble check #669

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2c9d585
Add "candidate" flag, plus speed-up in TISEnsemble
dwhswenson Feb 10, 2017
256d8d2
Add check for states in TISEnsemble w/candidate
dwhswenson Feb 10, 2017
fca2f38
Merge remote-tracking branch 'upstream/master' into fast_ensemble_check
dwhswenson Feb 16, 2017
81e7a07
Better way to select using "candidate" in TIS
dwhswenson Feb 16, 2017
4f5ebfc
Tests for TIS with candidate=True
dwhswenson Feb 18, 2017
5f2d042
Merge remote-tracking branch 'upstream/master' into fast_ensemble_check
dwhswenson Feb 27, 2017
6a921af
Added `candidate` to PathReversalMover & test
dwhswenson Feb 27, 2017
4577855
Use `candidate` in RepEx, & tests
dwhswenson Feb 27, 2017
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Add check for states in TISEnsemble w/candidate 
Enables the use of this with path reversal or 2-way shooting.
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@dwhswenson
dwhswenson committed Feb 10, 2017
commit 256d8d2857018ddab2e4ab26354e71e94d987da4
10 changes: 7 additions & 3 deletions openpathsampling/ensemble.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2792,12 +2792,16 @@ def __init__(self, initial_states, final_states, interface,
self.orderparameter = orderparameter
# TODO: add max_orderparameter as a traj CV
self.lambda_i = lambda_i
self._initial_volumes = volumes_a
self._final_volumes = volumes_b

def __call__(self, trajectory, trusted=None, candidate=False):
if candidate:
# we assume that initial and final frames are in appropriate
# states, and no other frames are in a state
return max(self.orderparameter(trajectory)) >= self.lambda_i
# as a candidate trajectory, we assume that only the first and
# final frames can be in a state
return (self._initial_volumes(trajectory[0])
& self._final_volumes(trajectory[-1])
& max(self.orderparameter(trajectory)) >= self.lambda_i)
else:
return super(TISEnsemble, self).__call__(trajectory, trusted)

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