def test_pdbstructure_0(): pdb_lines = [ "ATOM 188 N CYS A 42 40.714 -5.292 12.123 1.00 11.29 N ", "ATOM 189 CA CYS A 42 39.736 -5.883 12.911 1.00 10.01 C ", "ATOM 190 C CYS A 42 40.339 -6.654 14.087 1.00 22.28 C ", "ATOM 191 O CYS A 42 41.181 -7.530 13.859 1.00 13.70 O ", "ATOM 192 CB CYS A 42 38.949 -6.825 12.002 1.00 9.67 C ", "ATOM 193 SG CYS A 42 37.557 -7.514 12.922 1.00 20.12 S " ] res = pdbstructure.Residue("CYS", 42) for l in pdb_lines: res._add_atom(pdbstructure.Atom(l)) for i, atom in enumerate(res): eq(pdb_lines[i], str(atom))
def test_pdbstructure_1(): pdb_lines = [ "ATOM 188 N CYS A 42 40.714 -5.292 12.123 1.00 11.29 N", "ATOM 189 CA CYS A 42 39.736 -5.883 12.911 1.00 10.01 C", "ATOM 190 C CYS A 42 40.339 -6.654 14.087 1.00 22.28 C", "ATOM 191 O CYS A 42 41.181 -7.530 13.859 1.00 13.70 O", "ATOM 192 CB CYS A 42 38.949 -6.825 12.002 1.00 9.67 C", "ATOM 193 SG CYS A 42 37.557 -7.514 12.922 1.00 20.12 S" ] positions = np.array([[40.714, -5.292, 12.123], [39.736, -5.883, 12.911], [40.339, -6.654, 14.087], [41.181, -7.53, 13.859], [38.949, -6.825, 12.002], [37.557, -7.514, 12.922]]) res = pdbstructure.Residue("CYS", 42) for l in pdb_lines: res._add_atom(pdbstructure.Atom(l)) for i, c in enumerate(res.iter_positions()): eq(c, positions[i])