def setup(self):
cvA = paths.FunctionCV(name="xA", f=lambda s: s.xyz[0][0])
cvB = paths.FunctionCV(name="xB", f=lambda s: -s.xyz[0][0])
self.stateA = paths.CVDefinedVolume(cvA, float("-inf"), -0.5)
self.stateB = paths.CVDefinedVolume(cvB, float("-inf"), -0.5)
interfacesA = paths.VolumeInterfaceSet(cvA, float("-inf"),
[-0.5, -0.3, -0.1])
interfacesB = paths.VolumeInterfaceSet(cvB, float("-inf"),
[-0.5, -0.3, -0.1])
self.network = paths.MSTISNetwork(
[(self.stateA, interfacesA), (self.stateB, interfacesB)],
ms_outers=paths.MSOuterTISInterface.from_lambdas({
interfacesA: 0.0,
interfacesB: 0.0
}))
self.no_ms_outer = paths.MSTISNetwork([(self.stateA, interfacesA),
(self.stateB, interfacesB)])
def setup(self):
# set up the trajectories, ensembles, etc. for this test
paths.InterfaceSet._reset()
cv_A = paths.FunctionCV('Id', lambda s: s.xyz[0][0])
cv_B = paths.FunctionCV('1-Id', lambda s: 1.0-s.xyz[0][0])
self.cv_x = cv_A
self.state_A = paths.CVDefinedVolume(cv_A,
float("-inf"), 0.0).named("A")
self.state_B = paths.CVDefinedVolume(cv_B,
float("-inf"), 0.0).named("B")
interfaces_AB = paths.VolumeInterfaceSet(cv_A, float("-inf"),
[0.0, 0.1, 0.2])
interfaces_BA = paths.VolumeInterfaceSet(cv_B, float("-inf"),
[0.0, 0.1, 0.2])
# trajectory that crosses each interface, one state-to-state
self.trajs_AB = [make_tis_traj_fixed_steps(i) for i in [0, 1, 2]]
self.trajs_AB += [make_1d_traj([(-0.5 + i) * 0.1
for i in range(12)])]
self.trajs_BA = [make_tis_traj_fixed_steps(i, reverse=True)
for i in [0, 1, 2]]
self.trajs_BA += [make_1d_traj([1.0 - (-0.5 + i) * 0.1
for i in range(12)])]
# set up mistis
self.mistis = paths.MISTISNetwork([
(self.state_A, interfaces_AB, self.state_B),
(self.state_B, interfaces_BA, self.state_A)
])
mover_stub_mistis = MoverWithSignature(self.mistis.all_ensembles,
self.mistis.all_ensembles)
mistis_ssets = self._make_fake_sampling_sets(self.mistis)
self.mistis_steps = self._make_fake_steps(mistis_ssets,
mover_stub_mistis)
self.mistis_weighted_trajectories = steps_to_weighted_trajectories(
self.mistis_steps,
self.mistis.sampling_ensembles
)
# TODO: set up mstis
self.mstis = paths.MSTISNetwork([
(self.state_A, interfaces_AB),
(self.state_B, interfaces_BA)
])
mover_stub_mstis = MoverWithSignature(self.mstis.all_ensembles,
self.mstis.all_ensembles)
mstis_ssets = self._make_fake_sampling_sets(self.mstis)
self.mstis_steps = self._make_fake_steps(mstis_ssets,
mover_stub_mstis)
self.mstis_weighted_trajectories = steps_to_weighted_trajectories(
self.mstis_steps,
self.mstis.sampling_ensembles
)
def setup(self):
paths.InterfaceSet._reset()
cvA = paths.FunctionCV(name="xA", f=lambda s: s.xyz[0][0])
cvB = paths.FunctionCV(name="xB", f=lambda s: -s.xyz[0][0])
self.stateA = paths.CVDefinedVolume(cvA, float("-inf"), -0.5)
self.stateB = paths.CVDefinedVolume(cvB, float("-inf"), -0.5)
interfacesA = paths.VolumeInterfaceSet(cvA, float("-inf"),
[-0.5, -0.3, -0.1])
interfacesB = paths.VolumeInterfaceSet(cvB, float("-inf"),
[-0.5, -0.3, -0.1])
self.network = paths.MSTISNetwork(
[(self.stateA, interfacesA), (self.stateB, interfacesB)],
ms_outers=paths.MSOuterTISInterface.from_lambdas({
interfacesA: 0.0,
interfacesB: 0.0
}))
self.basic_scheme = DefaultScheme(self.network)
self.root_mover = self.basic_scheme.move_decision_tree()
def make_mstis_network():
opA = paths.CoordinateFunctionCV(name="opA", f=circle, center=[-0.5, -0.5])
opB = paths.CoordinateFunctionCV(name="opB", f=circle, center=[0.5, -0.5])
opC = paths.CoordinateFunctionCV(name="opC", f=circle, center=[0.0, 0.4])
stateA = paths.CVDefinedVolume(opA, 0.0, 0.2).named("A")
stateB = paths.CVDefinedVolume(opB, 0.0, 0.2).named("B")
stateC = paths.CVDefinedVolume(opC, 0.0, 0.2).named("C")
interfacesA = paths.VolumeInterfaceSet(opA, 0.0, [0.2, 0.3, 0.4])
interfacesB = paths.VolumeInterfaceSet(opB, 0.0, [0.2, 0.3, 0.4])
interfacesC = paths.VolumeInterfaceSet(opC, 0.0, [0.2, 0.3, 0.4])
ms_outers = paths.MSOuterTISInterface.from_lambdas(
{ifaces: 0.5
for ifaces in [interfacesA, interfacesB, interfacesC]}
)
mstis = paths.MSTISNetwork(
[(stateA, interfacesA),
(stateB, interfacesB),
(stateC, interfacesC)],
ms_outers=ms_outers
)
return mstis