def get_pdb_writer(self): return PDBWriter( range(1, len(self._atom_names) + 1), self._atom_names, self._residue_numbers, self._residue_names, )
def setUp(self): self.atom_numbers = [1000, 1001] self.atom_names = ["ABCD", "A2"] self.residue_numbers = [999, 1000] self.residue_names = ["XYZ", "R2"] self.coords = np.zeros((2, 3)) self.coords[0, :] = 1.0 self.coords[1, :] = 2.0 self.writer = PDBWriter(self.atom_numbers, self.atom_names, self.residue_numbers, self.residue_names)
def setUp(self): self.atom_numbers = [1000, 1001] self.atom_names = ['ABCD', 'A2'] self.residue_numbers = [999, 1000] self.residue_names = ['XYZ', 'R2'] self.coords = np.zeros((2, 3)) self.coords[0, :] = 1.0 self.coords[1, :] = 2.0 self.writer = PDBWriter(self.atom_numbers, self.atom_names, self.residue_numbers, self.residue_names)
def test_should_raise_with_wrong_number_of_residue_names(self): with self.assertRaises(AssertionError): PDBWriter(self.atom_numbers, self.atom_names, self.residue_numbers, ["R1"])