def test_engine_nan_error(self):
dyn = NaNEngine(None)
mover = ForwardSpringMover(ensemble=self.ens,
selector=self.sel,
engine=dyn)
with pytest.raises(SampleNaNError):
_ = mover(self.samp)
def test_engine_max_length_error(self):
self.dyn.options['n_frames_max'] = 1
mover = ForwardSpringMover(ensemble=self.ens,
selector=self.sel,
engine=self.dyn)
with pytest.raises(SampleMaxLengthError):
_ = mover(self.samp)
def test_stop_before_dynamics(self):
sel = self.sel
sel.trial_snapshot = -13
mover = ForwardSpringMover(ensemble=self.ens,
selector=self.sel,
engine=None)
_, details = mover(self.samp)
assert details['rejection_reason'] == 'invalid_index'
assert details['last_accepted_shooting_index'] == -8
def test_forward_mover(self):
mover = ForwardSpringMover(ensemble=self.ens,
selector=self.sel,
engine=self.dyn)
trials, details = mover(self.samp)
traj = trials[0].trajectory
assert_items_equal([-0.5, 0.1, 0.2, 0.3, 0.4],
[s.coordinates[0][0] for s in traj])
assert details['shooting_index'] == 1
assert details['last_accepted_shooting_index'] is None
assert details['direction'] == 'forward'
def test_from_dict(self):
dct = {}
bwmover = BackwardSpringMover(ensemble=self.ens,
selector=self.sel,
engine=self.dyn)
fwmover = ForwardSpringMover(ensemble=self.ens,
selector=self.sel,
engine=self.dyn)
dct['movers'] = [fwmover, bwmover]
mover = SpringShootingMover.from_dict(dct)
assert isinstance(mover, SpringShootingMover)
assert len(mover.movers) == 2
assert isinstance(mover.movers[0], SpringMover)
assert isinstance(mover.movers[1], SpringMover)