def test_should_raise_on_negative_weights2(self): with self.assertRaises(ValueError): restraints.COMRestraint( system=self.system, scaler=self.scaler, ramp=self.ramp, group1=[(1, "CA"), (2, "CA")], group2=[(3, "CA"), (4, "CA")], weights1=None, weights2=[1., -1.], dims="x", force_const=1, distance=1, )
def test_should_raise_on_group2_size_mismatch(self): with self.assertRaises(ValueError): restraints.COMRestraint( system=self.system, scaler=self.scaler, ramp=self.ramp, group1=[(1, "CA")], group2=[(2, "CA")], weights1=None, weights2=np.array([1.0, 1.0]), # wrong length dims="x", force_const=1, distance=1, )
def test_should_raise_on_repeated_dim(self): with self.assertRaises(ValueError): restraints.COMRestraint( system=self.system, scaler=self.scaler, ramp=self.ramp, group1=[(1, "CA")], group2=[(2, "CA")], weights1=None, weights2=None, dims="xx", force_const=1, distance=1, )
def test_should_raise_on_group1_size_mismatch(self): group1 = [self.system.index.atom(0, "CA")] group2 = [self.system.index.atom(1, "CA")] with self.assertRaises(ValueError): restraints.COMRestraint( system=self.system, scaler=self.scaler, ramp=self.ramp, group1=group1, group2=group2, weights1=np.array([1.0, 1.0]), # wrong length weights2=None, dims="x", force_const=1, distance=1, )
def test_should_raise_on_negative_distance(self): group1 = [self.system.index.atom(0, "CA")] group2 = [self.system.index.atom(1, "CA")] with self.assertRaises(ValueError): restraints.COMRestraint( system=self.system, scaler=self.scaler, ramp=self.ramp, group1=group1, group2=group2, weights1=None, weights2=None, dims="x", force_const=1 * u.kilojoule_per_mole / u.nanometer**2, distance=-1 * u.nanometer, )
def test_should_raise_on_negative_weights2(self): group1 = [ self.system.index.atom(0, "CA"), self.system.index.atom(1, "CA") ] group2 = [ self.system.index.atom(2, "CA"), self.system.index.atom(3, "CA") ] with self.assertRaises(ValueError): restraints.COMRestraint( system=self.system, scaler=self.scaler, ramp=self.ramp, group1=group1, group2=group2, weights1=None, weights2=[1.0, -1.0], dims="x", force_const=1, distance=1, )