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, )