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])
class TestFinalFrameSelector(SelectorTest):
def test_pick(self):
sel = FinalFrameSelector()
sp = sel.pick(self.mytraj)
assert sp == 4
snap = self.mytraj[sp]
assert snap.coordinates[0][0] == 0.5
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 change.accepted is 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_f(self):
sel = FinalFrameSelector()
for frame in self.mytraj[:-1]:
assert sel.f(frame, self.mytraj) == 0
assert sel.f(self.mytraj[-1], self.mytraj) == 1
class TestFinalFrameSelector(SelectorTest):
def test_pick(self):
sel = FinalFrameSelector()
sp = sel.pick(self.mytraj)
assert_equal(sp, 4)
snap = self.mytraj[sp]
assert_equal(snap.coordinates[0][0], 0.5)
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_f(self):
sel = FinalFrameSelector()
for frame in self.mytraj[:-1]:
assert sel.f(frame, self.mytraj) == 0
assert sel.f(self.mytraj[-1], self.mytraj) == 1
def test_shooting_move(self):
self.shooter = BackwardShootMover(
ensemble=self.ens,
selector=FinalFrameSelector()
)
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]
)
class testFinalFrameSelector(SelectorTest):
def test_pick(self):
sel = FinalFrameSelector()
sp = sel.pick(self.mytraj)
assert_equal(sp, 4)
snap = self.mytraj[sp]
assert_equal(snap.coordinates[0][0], 0.5)
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])
class testFinalFrameSelector(SelectorTest):
def test_pick(self):
sel = FinalFrameSelector()
sp = sel.pick(self.mytraj)
assert_equal(sp.selector, sel)
assert_equal(sp.trajectory, self.mytraj)
assert_equal(sp.index, 4)
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 = BackwardShootMover(
ensemble=self.ens,
selector=FinalFrameSelector()
)
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]
)