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 len(samples) == 1
assert change.accepted is True
truth = [-0.5, -0.4, -0.3, -0.2, -0.1]
assert truth == [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])
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])
class TestFirstFrameSelector(SelectorTest):
def test_pick(self):
sel = FirstFrameSelector()
sp = sel.pick(self.mytraj)
assert sp == 0
snap = self.mytraj[sp]
assert snap.coordinates[0][0] == -0.5
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 len(samples) == 1
assert change.accepted is True
truth = [-0.5, -0.4, -0.3, -0.2, -0.1]
assert truth == [s.coordinates[0][0] for s in samples[0].trajectory]
def test_f(self):
sel = FirstFrameSelector()
assert sel.f(self.mytraj[0], self.mytraj) == 1
for frame in self.mytraj[1:]:
assert sel.f(frame, self.mytraj) == 0
class TestFirstFrameSelector(SelectorTest):
def test_pick(self):
sel = FirstFrameSelector()
sp = sel.pick(self.mytraj)
assert_equal(sp, 0)
snap = self.mytraj[sp]
assert_equal(snap.coordinates[0][0], -0.5)
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_f(self):
sel = FirstFrameSelector()
assert sel.f(self.mytraj[0], self.mytraj) == 1
for frame in self.mytraj[1:]:
assert sel.f(frame, self.mytraj) == 0
class TestFirstFrameSelector(SelectorTest):
def test_pick(self):
sel = FirstFrameSelector()
sp = sel.pick(self.mytraj)
assert_equal(sp, 0)
snap = self.mytraj[sp]
assert_equal(snap.coordinates[0][0], -0.5)
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_f(self):
sel = FirstFrameSelector()
assert sel.f(self.mytraj[0], self.mytraj) == 1
for frame in self.mytraj[1:]:
assert sel.f(frame, self.mytraj) == 0
class testFirstFrameSelector(SelectorTest):
def test_pick(self):
sel = FirstFrameSelector()
sp = sel.pick(self.mytraj)
assert_equal(sp.selector, sel)
assert_equal(sp.trajectory, self.mytraj)
assert_equal(sp.index, 0)
assert_equal(sp.f, 1.0)
assert_equal(sp.sum_bias, 1.0)
snap = sp.snapshot
assert_equal(snap.coordinates[0][0], -0.5)
def test_shooting_move(self):
self.shooter = ForwardShootMover(
ensemble=self.ens,
selector=FirstFrameSelector()
)
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]
)
