def setup(self):
super(TestMISTISNetwork, self).setup()
ifacesA = self.ifacesA[:-1]
ifacesB = self.ifacesB[:-1]
ms_outer = paths.MSOuterTISInterface(
interface_sets=[ifacesA, ifacesB],
volumes=[self.ifacesA[-1], self.ifacesB[-1]])
self.mistis = MISTISNetwork([(self.stateA, ifacesA, self.stateB),
(self.stateB, ifacesB, self.stateA),
(self.stateA, self.ifacesA, self.stateC)],
ms_outers=[ms_outer])
def setup(self):
paths.InterfaceSet._reset()
self.cv_inc = paths.FunctionCV(name="inc", f=lambda s: s.xyz[0][0])
self.cv_dec = paths.FunctionCV(name="dec",
f=lambda s: 1.0 - s.xyz[0][0])
self.lambdas = [0.0, 0.1, 0.2, 0.3]
self.interfaces_inc = paths.VolumeInterfaceSet(cv=self.cv_inc,
minvals=float("-inf"),
maxvals=self.lambdas)
self.interfaces_dec = paths.VolumeInterfaceSet(cv=self.cv_dec,
minvals=float("-inf"),
maxvals=self.lambdas)
self.stateA = paths.CVDefinedVolume(self.cv_inc, float("-inf"),
0.0).named("A")
self.stateB = paths.CVDefinedVolume(self.cv_dec, float("-inf"),
0.0).named("B")
self.network = paths.MISTISNetwork([
(self.stateA, self.interfaces_inc, self.stateB),
(self.stateB, self.interfaces_dec, self.stateA)
])
self.volumes = [
self.interfaces_inc.new_interface(0.5),
self.interfaces_dec.new_interface(0.4)
]
self.ms_outer_explicit = paths.MSOuterTISInterface(
interface_sets=[self.interfaces_inc, self.interfaces_dec],
volumes=self.volumes,
lambdas=[0.5, 0.4])
self.ms_outer = paths.MSOuterTISInterface.from_lambdas({
self.interfaces_inc:
0.5,
self.interfaces_dec:
0.4
})
# TODO: temporary hack until networks working; remove after
self.post_network = paths.MSOuterTISInterface.from_lambdas({
t.interfaces: {
self.cv_inc: 0.5,
self.cv_dec: 0.4
}[t.interfaces.cv]
for t in self.network.sampling_transitions
})
def setup(self):
super(TestMSTISNetwork, self).setup()
ifacesA = self.ifacesA[:-1]
ifacesB = self.ifacesB[:-1]
ifacesC = self.ifacesC[:-1]
ms_outer_info = [
(iface, paths.CVDefinedVolume(self.xval, minv, maxv))
for (iface, minv,
maxv) in [(ifacesA, float("-inf"),
-0.3), (ifacesB, -0.2,
0.2), (ifacesC, 0.5, float("inf"))]
]
ms_outer_ifaces, ms_outer_volumes = list(zip(*ms_outer_info))
ms_outer_obj = paths.MSOuterTISInterface(ms_outer_ifaces,
ms_outer_volumes)
self.mstis = MSTISNetwork([(self.stateA, ifacesA),
(self.stateB, ifacesB),
(self.stateC, ifacesC)],
ms_outers=ms_outer_obj)