def test_bondset_pbc(self):
bondset = BondSet("test/data/polyethene.bnd", DummyOptions)
frame = Frame("test/data/pbcpolyethene.gro")
bondset.apply(frame)
bondset.boltzmann_invert()
for bond in bondset.get_bond_lengths("ETH", True):
self.assertAlmostEqual(1., bond.eqm)
self.assertEqual(float("inf"), bond.fconst)
def test_bondset_pbc(self):
bondset = BondSet("test/data/polyethene.bnd", DummyOptions)
frame = Frame("test/data/pbcpolyethene.gro")
bondset.apply(frame)
bondset.boltzmann_invert()
for bond in bondset.get_bond_lengths("ETH", True):
self.assertAlmostEqual(1., bond.eqm)
self.assertEqual(float("inf"), bond.fconst)
def test_bondset_pbc(self):
bondset = BondSet(self.data_dir.joinpath("polyethene.bnd"),
DummyOptions)
frame = Frame(self.data_dir.joinpath("pbcpolyethene.gro"))
bondset.apply(frame)
bondset.boltzmann_invert()
for bond in bondset.get_bond_lengths("ETH", True):
self.assertAlmostEqual(1.0, bond.eqm)
self.assertEqual(math.inf, bond.fconst)
