def test_forcefield_get_parameters_angle_type(self, opls_ethane_foyer):
params = opls_ethane_foyer.get_parameters(
"angle_type", key=["opls_140", "opls_135", "opls_140"])
assert allclose_units_mixed(
params.values(),
[276.144 * u.kJ / u.radian**2, 1.8814649337 * u.radian])
def test_forcefield_get_parameters_atom_type_copy(self, opls_ethane_foyer):
params = opls_ethane_foyer.get_parameters("atom_type",
key=["opls_140"],
copy=False)
params_copy = opls_ethane_foyer.get_parameters("atom_type",
key=["opls_140"],
copy=True)
assert allclose_units_mixed(params.values(), params_copy.values())
def test_forcefield_get_parameters_dihedral_type(self, opls_ethane_foyer):
params = opls_ethane_foyer.get_parameters(
"dihedral_type",
key=["opls_140", "opls_135", "opls_135", "opls_140"])
assert allclose_units_mixed(params.values(),
[0.6276, 1.8828, 0.0, -2.5104, 0.0, 0.0] *
u.kJ / u.mol)
def test_forcefield_get_potential_bond_type(self, opls_ethane_foyer):
bt = opls_ethane_foyer.get_potential("bond_type",
key=["opls_135", "opls_140"])
assert bt.name == "BondType-Harmonic-2"
params = bt.parameters
assert "k" in params
assert "r_eq" in params
assert sympify("r") in bt.independent_variables
assert allclose_units_mixed(params.values(),
[284512.0 * u.kJ / u.nm**2, 0.109 * u.nm])
def test_forcefield_get_parameters_atom_type(self, opls_ethane_foyer):
params = opls_ethane_foyer.get_parameters("atom_type",
key=["opls_140"])
assert allclose_units_mixed(
params.values(),
[
0.12552 * u.kJ / u.mol,
0.25 * u.nm,
8.8542e-12 * u.Unit("A**2*s**4/(kg*m**3)"),
0.06 * u.C,
],
)
def test_forcefield_get_potential_angle_type(self, opls_ethane_foyer):
at = opls_ethane_foyer.get_potential(
"angle_type", key=["opls_135", "opls_135", "opls_140"])
assert at.name == "AngleType-Harmonic-1"
params = at.parameters
assert "k" in params
assert "theta_eq" in params
assert sympify("theta") in at.independent_variables
assert allclose_units_mixed(
params.values(),
[313.8 * u.kJ / u.radian**2, 1.932079482 * u.radian])
def test_forcefield_get_potential_dihedral_type(self, opls_ethane_foyer):
dt = opls_ethane_foyer.get_potential(
"dihedral_type",
key=["opls_140", "opls_135", "opls_135", "opls_140"])
assert dt.name == "DihedralType-RB-Proper-1"
params = dt.parameters
assert "c0" in params
assert "c1" in params
assert "c2" in params
assert "c3" in params
assert "c4" in params
assert "c5" in params
assert sympify("phi") in dt.independent_variables
assert allclose_units_mixed(params.values(),
[0.6276, 1.8828, 0.0, -2.5104, 0.0, 0.0] *
u.kJ / u.mol)
def test_forcefeld_get_potential_atom_type(self, opls_ethane_foyer):
at = opls_ethane_foyer.get_potential("atom_type", key=["opls_135"])
assert at.expression == sympify(
"ep * ((sigma/r)**12 - (sigma/r)**6) + q / (e0 * r)")
params = at.parameters
assert "ep" in params
assert "sigma" in params
assert "e0" in params
assert sympify("r") in at.independent_variables
assert allclose_units_mixed(
params.values(),
[
0.276144 * u.kJ / u.mol,
0.35 * u.nm,
8.8542e-12 * u.Unit("A**2*s**4/(kg*m**3)"),
-0.18 * u.C,
],
)
def test_forcefield_get_parameters_bond_type(self, opls_ethane_foyer):
params = opls_ethane_foyer.get_parameters("bond_type",
key=["opls_135", "opls_135"])
assert allclose_units_mixed(params.values(),
[224262.4 * u.kJ / u.nm**2, 0.1529 * u.nm])