def test_evaluate_objective_function_rotation_y_axis_180_translation_10(self):
atoms, residues, chains = parse_complex_from_file(self.golden_data_path + '1PPElig.pdb')
ligand = Complex(chains, atoms)
adapter = MJ3hAdapter(self.receptor, ligand)
scoring_function = MJ3h()
coordinates = Coordinates([10.,0.,0.,0.,0.,1.,0.])
landscape_position = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
assert_almost_equal(6.39, landscape_position.evaluate_objective_function())
def test_evaluate_objective_function_rotation_y_axis_180_translation_10(self):
atoms, residues, chains = parse_complex_from_file(self.golden_data_path + '1PPElig.pdb')
ligand = Complex(chains, atoms)
adapter = MJ3hAdapter(self.receptor, ligand)
scoring_function = MJ3h()
coordinates = Coordinates([10.,0.,0.,0.,0.,1.,0.])
landscape_position = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
assert_almost_equal(6.39, landscape_position.evaluate_objective_function())
def test_evaluate_objective_function_no_movement(self):
"""The result of this test must be the same value as testing the MJ3h function.
Translation is 0 and Quaternion [1,0,0,0] means no rotation.
"""
atoms, residues, chains = parse_complex_from_file(self.golden_data_path + '1PPElig.pdb')
ligand = Complex(chains, atoms)
adapter = MJ3hAdapter(self.receptor, ligand)
scoring_function = MJ3h()
coordinates = Coordinates([0.,0.,0.,1.,0.,0.,0.])
landscape_position = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
assert_almost_equal(2.02, landscape_position.evaluate_objective_function())
def test_evaluate_objective_function_no_movement(self):
"""The result of this test must be the same value as testing the MJ3h function.
Translation is 0 and Quaternion [1,0,0,0] means no rotation.
"""
atoms, residues, chains = parse_complex_from_file(self.golden_data_path + '1PPElig.pdb')
ligand = Complex(chains, atoms)
adapter = MJ3hAdapter(self.receptor, ligand)
scoring_function = MJ3h()
coordinates = Coordinates([0.,0.,0.,1.,0.,0.,0.])
landscape_position = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
assert_almost_equal(2.02, landscape_position.evaluate_objective_function())