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)