def get_lifetime_segments(trajectory, from_vol, to_vol, forbidden=None,
padding=[0, -1]):
"""General script to get lifetimes.
Lifetimes for a transition between volumes are used in several other
calculations: obviously, the state lifetime, but also the flux
through an interface. This is a generic function to calculate that.
Parameters
----------
trajectory : :class:`.Trajectory`
trajectory to analyze
from_vol : :class:`.Volume`
the volume for which this represents the lifetime: the
trajectory segments returned are associated with the lifetime of
`from_vol`
to_vol : :class:`.Volume`
the volume which indicates the end of the lifetime: a frame in
this volume means the trajectory is no longer associated with
`from_vol`
forbidden : :class:`.Volume`
if a frame is in `forbidden`, it cannot be part of the lifetime
of `from_vol`. This isn't needed in 2-state lifetime
calculations; however, it is useful to exclude other states
from a flux calculation
padding : list
adjusts which frames are returned as list indices. That is, the
returned segments are `full_segment[padding[0]:padding[1]]`.
The `full_segment`s are the segments from (and including) each
first frame in `from_vol` (after a visit to `to_vol`) until (and
including) the first frame in `to_vol`. To get the full segment
as output, use `padding=[None, None]`. The default is to remove
the final frame (`padding=[0, -1]`) so that it doesn't include
the frame in `to_vol`.
Returns
-------
list of :class:`.Trajectory`
the frames from (and including) each first entry from `to_vol`
into `from_vol` until (and including) the next entry into
`to_vol`, with no frames in `forbidden`, and with frames removed
from the ends according to `padding`
"""
if forbidden is None:
forbidden = paths.EmptyVolume()
ensemble_BAB = paths.SequentialEnsemble([
paths.LengthEnsemble(1) & paths.AllInXEnsemble(to_vol),
paths.PartInXEnsemble(from_vol) & paths.AllOutXEnsemble(to_vol),
paths.LengthEnsemble(1) & paths.AllInXEnsemble(to_vol)
]) & paths.AllOutXEnsemble(forbidden)
ensemble_AB = paths.SequentialEnsemble([
paths.LengthEnsemble(1) & paths.AllInXEnsemble(from_vol),
paths.OptionalEnsemble(paths.AllOutXEnsemble(to_vol)),
paths.LengthEnsemble(1) & paths.AllInXEnsemble(to_vol)
])
BAB_split = ensemble_BAB.split(trajectory)
AB_split = [ensemble_AB.split(part)[0] for part in BAB_split]
return [subtraj[padding[0]:padding[1]] for subtraj in AB_split]
def test_subtrajectory_indices(self):
# simplify more complicated expressions
stateA = self.stateA
stateB = self.stateB
pretraj = [
0.20, 0.30, 0.60, 0.40, 0.65, 2.10, 2.20, 2.60, 2.10, 0.80, 0.55,
0.40, 0.20
]
# 00, 01, 02, 03, 04, 05, 06, 07, 08, 09, 10, 11, 12
# A, A, I, A, I, B, B, X, B, X, I, A, A
trajectory = make_1d_traj(coordinates=pretraj,
velocities=[1.0] * len(pretraj))
ensemble_A = paths.AllInXEnsemble(stateA)
ensemble_B = paths.AllInXEnsemble(stateB)
ensemble_ABA = paths.SequentialEnsemble([
paths.AllInXEnsemble(stateA) & paths.LengthEnsemble(1),
paths.PartInXEnsemble(stateB) & paths.AllOutXEnsemble(stateA),
paths.AllInXEnsemble(stateA) & paths.LengthEnsemble(1)
])
subtrajectoriesA = ensemble_A.split(trajectory, overlap=0)
subtrajectoriesB = ensemble_B.split(trajectory, overlap=0)
subtrajectoriesABA = ensemble_ABA.split(trajectory)
# make sure we have the trajectories we expect
assert_equal(len(subtrajectoriesA), 3)
assert_equal(len(subtrajectoriesB), 2)
assert_equal(len(subtrajectoriesABA), 1)
# the following assertions check that the subtrajectories are the
# ones that we expect; the numbers here are linked to the indices
# we'll test next
assert_equal(subtrajectoriesA[0], trajectory[0:2])
assert_equal(subtrajectoriesA[1], trajectory[3:4])
assert_equal(subtrajectoriesA[2], trajectory[11:13])
assert_equal(subtrajectoriesB[0], trajectory[5:7])
assert_equal(subtrajectoriesB[1], trajectory[8:9])
assert_equal(subtrajectoriesABA[0], trajectory[3:12])
# now we run the subtrajectory_indices function and test it
indicesA = trajectory.subtrajectory_indices(subtrajectoriesA)
indicesB = trajectory.subtrajectory_indices(subtrajectoriesB)
indicesABA = trajectory.subtrajectory_indices(subtrajectoriesABA)
assert_equal(indicesA, [[0, 1], [3], [11, 12]])
assert_equal(indicesB, [[5, 6], [8]])
assert_equal(indicesABA, [[3, 4, 5, 6, 7, 8, 9, 10, 11]])
def _tps_ensemble(self, stateA, stateB):
return paths.SequentialEnsemble([
paths.LengthEnsemble(1) & paths.AllInXEnsemble(stateA),
paths.LengthEnsemble(self.length - 1) \
& paths.PartInXEnsemble(stateB)
])
