def setup(self):
self.cv = paths.FunctionCV(name="x", f=lambda s: s.xyz[0][0])
self.lambdas = [0.0, 0.1, 0.2, 0.3]
self.volumes = paths.VolumeFactory.CVRangeVolumeSet(
self.cv, float("-inf"), self.lambdas)
self.interface_set = paths.InterfaceSet(self.volumes, self.cv,
self.lambdas)
self.decreasing = paths.InterfaceSet(list(reversed(self.volumes)),
self.cv,
list(reversed(self.lambdas)))
self.no_lambda_set = paths.InterfaceSet(self.volumes, self.cv)
def setup(self):
paths.InterfaceSet._reset()
self.cv = paths.FunctionCV(name="x", f=lambda s: s.xyz[0][0])
self.lambdas = [0.0, 0.1, 0.2, 0.3]
min_vals = [float("-inf")] * len(self.lambdas)
self.volumes = [
paths.CVDefinedVolume(self.cv, min_v, max_v)
for min_v, max_v in zip(min_vals, self.lambdas)
]
self.interface_set = paths.InterfaceSet(self.volumes, self.cv,
self.lambdas)
self.decreasing = paths.InterfaceSet(list(reversed(self.volumes)),
self.cv,
list(reversed(self.lambdas)))
self.no_lambda_set = paths.InterfaceSet(self.volumes, self.cv)
def test_no_direction_possible(self):
volumes = paths.VolumeFactory.CVRangeVolumeSet(
op=self.cv, minvals=[-0.1, -0.2, -0.3], maxvals=[0.1, 0.2, 0.3])
ifaces = paths.InterfaceSet(volumes)
assert_equal(ifaces.cv, None)
assert_equal(ifaces.cv_max, None)
assert_equal(ifaces.direction, 0)
def test_fail_without_lambdas(self):
fake_ifaceA = paths.InterfaceSet(cv=self.ifacesA.cv,
volumes=self.ifacesA.volumes,
direction=self.ifacesA.direction)
network = paths.MISTISNetwork([(self.stateA, fake_ifaceA, self.stateB)
])
network.sampling_transitions[0].tcp = self.tcp_A
bias = paths.SRTISBiasFromNetwork(network)
def test_no_direction_possible(self):
min_vals = [-0.1, -0.2, -0.3]
max_vals = [0.1, 0.2, 0.3]
volumes = [
paths.CVDefinedVolume(self.cv, min_v, max_v)
for min_v, max_v in zip(min_vals, max_vals)
]
ifaces = paths.InterfaceSet(volumes)
assert_equal(ifaces.cv, None)
assert_equal(ifaces.cv_max, None)
assert_equal(ifaces.direction, 0)