def test_shooting_move(self):
self.shooter = BackwardShootMover(ensemble=self.ens,
selector=FinalFrameSelector(),
engine=self.dyn)
change = self.shooter.move(self.gs)
samples = change.trials
assert_equal(change.accepted, True)
assert_items_equal(
[0.1, 0.2, 0.3, 0.4, 0.5],
[s.coordinates[0][0] for s in samples[0].trajectory])
def test_dict_cycle(self):
scheme = SpringShootingMoveScheme(network=self.network,
delta_max=1,
k_spring=0.0,
initial_guess=3)
dct = scheme.to_dict()
scheme2 = SpringShootingMoveScheme.from_dict(dct)
assert_items_equal(scheme2.movers, scheme.movers)
assert scheme2.delta_max == 1
assert scheme2.k_spring == 0.0
assert scheme2.initial_guess == 3
def test_backward_mover(self):
mover = BackwardSpringMover(ensemble=self.ens,
selector=self.sel,
engine=self.dyn)
trials, details = mover(self.samp)
traj = trials[0].trajectory
assert_items_equal([-0.1, 0.1, 0.2, 0.3, 0.5],
[s.coordinates[0][0] for s in traj])
assert details['shooting_index'] == 3
assert details['last_accepted_shooting_index'] is None
assert details['direction'] == 'backward'
def test_shooting_move(self):
self.shooter = ForwardShootMover(ensemble=self.ens,
selector=FirstFrameSelector(),
engine=self.dyn)
change = self.shooter.move(self.gs)
samples = change.trials
assert_equal(len(samples), 1)
assert_equal(change.accepted, True)
assert_items_equal(
[-0.5, -0.4, -0.3, -0.2, -0.1],
[s.coordinates[0][0] for s in samples[0].trajectory])
def test_shooting_move(self):
self.shooter = BackwardShootMover(
ensemble=self.ens,
selector=FinalFrameSelector(),
engine=self.dyn
)
change = self.shooter.move(self.gs)
samples = change.trials
assert_equal(change.accepted, True)
assert_items_equal(
[0.1, 0.2, 0.3, 0.4, 0.5],
[s.coordinates[0][0] for s in samples[0].trajectory]
)
def test_shooting_move(self):
self.shooter = ForwardShootMover(
ensemble=self.ens,
selector=FirstFrameSelector(),
engine=self.dyn
)
change = self.shooter.move(self.gs)
samples = change.trials
assert_equal(len(samples), 1)
assert_equal(change.accepted, True)
assert_items_equal(
[-0.5, -0.4, -0.3, -0.2, -0.1],
[s.coordinates[0][0] for s in samples[0].trajectory]
)