def test_should_raise_with_negative_asymptote(self):
with self.assertRaises(RuntimeError):
restraints.HyperbolicDistanceRestraint(
self.system,
self.scaler,
self.ramp,
self.system.index.atom(0, "CA"),
self.system.index.atom(1, "CA"),
1.0 * u.nanometer,
2.0 * u.nanometer,
3.0 * u.nanometer,
4.0 * u.nanometer,
1.0 * u.kilojoule_per_mole / u.nanometer**2,
-1.0 * u.kilojoule_per_mole,
)
def test_should_raise_if_r4_equals_r3(self):
with self.assertRaises(RuntimeError):
restraints.HyperbolicDistanceRestraint(
self.system,
self.scaler,
self.ramp,
self.system.index.atom(0, "CA"),
self.system.index.atom(1, "CA"),
0.0 * u.nanometer,
1.0 * u.nanometer,
2.0 * u.nanometer,
2.0 * u.nanometer,
1.0 * u.kilojoule_per_mole / u.nanometer**2,
1.0 * u.kilojoule_per_mole,
)
def test_should_raise_with_negative_asymptote(self):
with self.assertRaises(RuntimeError):
restraints.HyperbolicDistanceRestraint(
self.mock_system,
self.scaler,
self.ramp,
1,
"CA",
2,
"CA",
1.,
2.,
3.,
4.,
1.0,
-1.0,
)
def test_should_raise_if_r4_equals_r3(self):
with self.assertRaises(RuntimeError):
restraints.HyperbolicDistanceRestraint(
self.mock_system,
self.scaler,
self.ramp,
1,
"CA",
2,
"CA",
0.0,
1.0,
2.0,
2.0,
1.0,
1.0,
)
def test_should_find_two_indices(self):
restraints.HyperbolicDistanceRestraint(
self.mock_system,
self.scaler,
self.ramp,
1,
"CA",
2,
"CA",
0.0,
0.0,
0.6,
0.7,
1.0,
1.0,
)
calls = [mock.call(1, "CA"), mock.call(2, "CA")]
self.mock_system.index_of_atom.assert_has_calls(calls)
def test_should_raise_on_bad_index(self):
self.mock_system.index_of_atom.side_effect = KeyError()
with self.assertRaises(KeyError):
restraints.HyperbolicDistanceRestraint(
self.mock_system,
self.scaler,
self.ramp,
1,
"BAD",
2,
"CA",
0.0,
0.1,
0.2,
0.3,
1.0,
1.0,
)
