def default_selector(self):
sel = SpringShootingSelector(delta_max=1,
k_spring=0,
initial_guess=self.initial_guess)
sel._fw_prob_list = [1.0, 0.0, 0.0]
sel._bw_prob_list = [0.0, 0.0, 1.0]
sel._total_bias = 1.0
return sel
def setup(self):
super(MoverTest, self).setup()
sel = SpringShootingSelector(delta_max=1, k_spring=0)
sel._fw_prob_list = [1.0, 0.0, 0.0]
sel._bw_prob_list = [0.0, 0.0, 1.0]
sel._total_bias = 1.0
self.sel = sel
self.samp = self.ges.samples[0]
def test_probability_ratio():
sel = SpringShootingSelector(delta_max=1, k_spring=1)
sel._acceptable_snapshot = True
ratio = sel.probability_ratio(None, None, None)
assert ratio == 1.0
sel._acceptable_snapshot = False
ratio = sel.probability_ratio(None, None, None)
assert ratio == 0.0
def test_probability_ratio():
sel = SpringShootingSelector(delta_max=1, k_spring=1)
sel._acceptable_snapshot = True
# TODO OPS 2.0: Last value here is not None to silence deprecation
# warnings, should be set to None after the completion
ratio = sel.probability_ratio(None, None, None, 1)
assert ratio == 1.0
sel._acceptable_snapshot = False
# TODO OPS 2.0: Last value here is not None to silence deprecation
# warnings, should be set to None after the completion
ratio = sel.probability_ratio(None, None, None, 1)
assert ratio == 0.0
def test_correct_loading():
sel = SpringShootingSelector(delta_max=1, k_spring=0, initial_guess=3)
details = Details(initial_trajectory='foo',
last_accepted_shooting_index='bar',
shooting_index=13,
direction='forward')
step = FakeStep(details)
sel.restart_from_step(step)
assert sel.previous_trajectory == 'foo'
assert sel.previous_snapshot == 'bar'
assert sel.trial_snapshot == 13
details.direction = 'backward'
step = FakeStep(details)
sel.restart_from_step(step)
assert sel.trial_snapshot == 10
def test_sanity_breaking_total():
sel = SpringShootingSelector(delta_max=1, k_spring=1)
sel._total_bias = sum([0, 0, 0])
with pytest.raises(RuntimeError):
sel.check_sanity()
def test_sanity_breaking_bw():
sel = SpringShootingSelector(delta_max=1, k_spring=1)
sel._bw_prob_list = [0, 0, 0]
with pytest.raises(RuntimeError):
sel.check_sanity()
def test_pos_k():
sel = SpringShootingSelector(delta_max=1, k_spring=1)
assert sel.k_spring == 1
def test_0_k():
sel = SpringShootingSelector(delta_max=1, k_spring=0)
ref_list = [1.0, 1.0, 1.0]
assert sel.k_spring == 0
assert sel._fw_prob_list == ref_list
assert sel._bw_prob_list == ref_list
def test_neg_k():
with pytest.raises(ValueError):
SpringShootingSelector(delta_max=1, k_spring=-1)
def test_pos_delta():
delta_max = 1
sel = SpringShootingSelector(delta_max=delta_max, k_spring=0.1)
assert sel.delta_max == delta_max
assert len(sel._fw_prob_list) == 2 * delta_max + 1
assert len(sel._bw_prob_list) == 2 * delta_max + 1
def test_0_delta():
with pytest.raises(ValueError):
SpringShootingSelector(delta_max=0, k_spring=0.1)
def test_sanity_breaking_bw_pick(self):
sel = SpringShootingSelector(delta_max=1, k_spring=1)
sel._bw_prob_list = [0, 0, 0]
with pytest.raises(RuntimeError):
sel.pick(trajectory=self.mytraj, direction='forward')
def test_failed_loading():
sel = SpringShootingSelector(delta_max=1, k_spring=0, initial_guess=3)
details = Details(foo='bar')
step = FakeStep(details)
with pytest.raises(RuntimeError):
sel.restart_from_step(step)
def test_sanity_breaking_total_pick(self):
sel = SpringShootingSelector(delta_max=1, k_spring=1)
sel._total_bias = sum([0, 0, 0])
with pytest.raises(RuntimeError):
sel.pick(trajectory=self.mytraj, direction='forward')
def test_impossible_pick(self):
sel = SpringShootingSelector(delta_max=1, k_spring=1, initial_guess=12)
sel.pick(trajectory=self.mytraj, direction='forward')
assert sel._acceptable_snapshot is False
def test_pick_direction(self):
sel = SpringShootingSelector(delta_max=1, k_spring=1)
with pytest.raises(RuntimeError):
sel.pick(trajectory=self.mytraj)
def test_initial_guess():
sel = SpringShootingSelector(delta_max=1, k_spring=1, initial_guess=12)
assert sel.trial_snapshot == 12
assert sel.previous_snapshot == 12