def test_distance2_same_landscape_position(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([0., 0., 0., 1., 0., 0., 0.])
landscape_position1 = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
landscape_position2 = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
assert_almost_equal(0.0, landscape_position1.distance2(landscape_position2))
def test_distance2_same_landscape_position(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([0., 0., 0., 1., 0., 0., 0.])
landscape_position1 = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
landscape_position2 = DockingLandscapePosition(scoring_function, coordinates,
adapter.receptor_model,
adapter.ligand_model)
assert_almost_equal(0.0, landscape_position1.distance2(landscape_position2))
def test_distance2_minus_10A_translation_y(self):
atoms, _, 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_position1 = DockingLandscapePosition(scoring_function,
coordinates,
adapter.receptor_model,
adapter.ligand_model)
adapter2 = MJ3hAdapter(self.receptor, ligand)
adapter2.ligand_model.translate([0.0, -10.0, 0.0])
landscape_position2 = DockingLandscapePosition(scoring_function,
coordinates,
adapter2.receptor_model,
adapter2.ligand_model)
assert_almost_equal(100.0,
landscape_position1.distance2(landscape_position2))
assert_almost_equal(10.0,
landscape_position1.distance(landscape_position2))