# Copyright 2016 by Anthony Bradley. All rights reserved. # Revisions copyright 2017 by Peter Cock. All rights reserved. # Revisions copyright 2019 by Joe Greener. All rights reserved. # This file is part of the Biopython distribution and governed by your # choice of the "Biopython License Agreement" or the "BSD 3-Clause License". # Please see the LICENSE file that should have been included as part of this # package. """Tests for mmtf module.""" import unittest import warnings import os import tempfile from Bio.PDB import PDBParser, Select from Bio.PDB.mmtf import MMTFParser, MMTFIO from Bio.PDB.MMCIFParser import MMCIFParser from Bio.PDB.PDBExceptions import PDBConstructionWarning import mmtf class ParseMMTF(unittest.TestCase): """Testing with real mmtf file(s).""" def check_atoms(self): """Check all atoms in self.mmtf_atoms and self.mmcif_atoms are equivalent.""" self.assertEqual(len(self.mmcif_atoms), len(self.mmtf_atoms)) for i, e in enumerate(self.mmcif_atoms): mmtf_atom = self.mmtf_atoms[i] mmcif_atom = self.mmcif_atoms[i] self.assertEqual( mmtf_atom.name, mmcif_atom.name ) # eg. CA, spaces are removed from atom name self.assertEqual( mmtf_atom.fullname, mmcif_atom.fullname ) # e.g. " CA ", spaces included self.assertAlmostEqual(mmtf_atom.coord[0], mmcif_atom.coord[0], places=3) self.assertAlmostEqual(mmtf_atom.coord[1], mmcif_atom.coord[1], places=3) self.assertAlmostEqual(mmtf_atom.coord[2], mmcif_atom.coord[2], places=3) self.assertEqual(mmtf_atom.bfactor, mmcif_atom.bfactor) self.assertEqual(mmtf_atom.occupancy, mmcif_atom.occupancy) self.assertEqual(mmtf_atom.altloc, mmcif_atom.altloc) self.assertEqual( mmtf_atom.full_id, mmcif_atom.full_id ) # (structure id, model id, chain id, residue id, atom id) self.assertEqual( mmtf_atom.id, mmcif_atom.name ) # id of atom is the atom name (e.g. "CA") # self.assertEqual(mmtf_atom.serial_number,mmcif_atom.serial_number) # mmCIF serial number is none self.assertEqual(mmtf_atom - mmtf_atom, 0) self.assertEqual(mmtf_atom - mmcif_atom, 0) def check_residues(self): """Check all residues in self.mmcif_res and self.mmtf_res are equivalent.""" self.assertEqual(len(self.mmcif_res), len(self.mmtf_res)) for i, e in enumerate(self.mmcif_res): mmcif_r = self.mmcif_res[i] mmtf_r = self.mmtf_res[i] self.assertEqual(mmtf_r.level, mmcif_r.level) self.assertEqual(mmtf_r.disordered, mmcif_r.disordered) self.assertEqual(mmtf_r.resname, mmcif_r.resname) self.assertEqual(mmtf_r.segid, mmcif_r.segid) self.mmcif_atoms = list(mmcif_r.get_atoms()) self.mmtf_atoms = list(mmtf_r.get_atoms()) self.check_atoms() def check_mmtf_vs_cif(self, mmtf_filename, cif_filename): """Compare parsed structures for MMTF and CIF files.""" with warnings.catch_warnings(): warnings.simplefilter("ignore", PDBConstructionWarning) mmtf_struct = MMTFParser.get_structure(mmtf_filename) mmcif_parser = MMCIFParser() mmcif_struct = mmcif_parser.get_structure("4CUP", cif_filename) self.mmcif_atoms = list(mmcif_struct.get_atoms()) self.mmtf_atoms = list(mmtf_struct.get_atoms()) self.check_atoms() mmcif_chains = list(mmcif_struct.get_chains()) mmtf_chains = list(mmtf_struct.get_chains()) self.assertEqual(len(mmcif_chains), len(mmtf_chains)) for i, e in enumerate(mmcif_chains): self.mmcif_res = list(mmcif_chains[i].get_residues()) self.mmtf_res = list(mmtf_chains[i].get_residues()) self.check_residues() self.mmcif_res = list(mmcif_struct.get_residues()) self.mmtf_res = list(mmtf_struct.get_residues()) self.check_residues() self.assertEqual( sum(1 for _ in mmcif_struct.get_models()), sum(1 for _ in mmtf_struct.get_models()), ) def test_4CUP(self): """Compare parsing 4CUP.mmtf and 4CUP.cif.""" self.check_mmtf_vs_cif("PDB/4CUP.mmtf", "PDB/4CUP.cif") # TODO: # def test_1A8O(self): # """Compare parsing 1A8O.mmtf and 1A8O.cif""" # self.check_mmtf_vs_cif("PDB/1A8O.mmtf", "PDB/1A8O.cif") # TODO: # def test_4ZHL(self): # """Compare parsing 4ZHL.mmtf and 4ZHL.cif""" # self.check_mmtf_vs_cif("PDB/4ZHL.mmtf", "PDB/4ZHL.cif") class SimpleParseMMTF(unittest.TestCase): """Just parse some real mmtf files.""" def test_4ZHL(self): """Parse 4ZHL.mmtf.""" with warnings.catch_warnings(): warnings.simplefilter("ignore", PDBConstructionWarning) structure = MMTFParser.get_structure("PDB/4ZHL.mmtf") def test_1A80(self): """Parse 1A8O.mmtf.""" with warnings.catch_warnings(): warnings.simplefilter("ignore", PDBConstructionWarning) structure = MMTFParser.get_structure("PDB/1A8O.mmtf") class WriteMMTF(unittest.TestCase): """Write some MMTF files, read them back in and check them.""" def test_write(self): """Test a simple structure object is written out correctly to MMTF.""" parser = MMCIFParser() struc = parser.get_structure("1A8O", "PDB/1A8O.cif") io = MMTFIO() io.set_structure(struc) filenumber, filename = tempfile.mkstemp() os.close(filenumber) try: io.save(filename) struc_back = MMTFParser.get_structure(filename) dict_back = mmtf.parse(filename) self.assertEqual(dict_back.structure_id, "1A8O") self.assertEqual(dict_back.num_models, 1) self.assertEqual(dict_back.num_chains, 2) self.assertEqual(dict_back.num_groups, 158) self.assertEqual(dict_back.num_atoms, 644) self.assertEqual(len(dict_back.x_coord_list), 644) self.assertEqual(len(dict_back.y_coord_list), 644) self.assertEqual(len(dict_back.z_coord_list), 644) self.assertEqual(len(dict_back.b_factor_list), 644) self.assertEqual(len(dict_back.occupancy_list), 644) self.assertEqual(dict_back.x_coord_list[5], 20.022) self.assertEqual(set(dict_back.ins_code_list), {"\x00"}) self.assertEqual(set(dict_back.alt_loc_list), {"\x00"}) self.assertEqual(list(dict_back.atom_id_list), list(range(1, 645))) self.assertEqual( list(dict_back.sequence_index_list), list(range(70)) + [-1] * 88 ) self.assertEqual(dict_back.chain_id_list, ["A", "B"]) self.assertEqual(dict_back.chain_name_list, ["A", "A"]) self.assertEqual(dict_back.chains_per_model, [2]) self.assertEqual(len(dict_back.group_list), 21) self.assertEqual(len(dict_back.group_id_list), 158) self.assertEqual(len(dict_back.group_type_list), 158) self.assertEqual(dict_back.groups_per_chain, [70, 88]) self.assertEqual(len(dict_back.entity_list), 2) self.assertEqual(dict_back.entity_list[0]["type"], "polymer") self.assertEqual(dict_back.entity_list[0]["chainIndexList"], [0]) self.assertEqual( dict_back.entity_list[0]["sequence"], "MDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPGATLEEMMTACQG", ) self.assertEqual(dict_back.entity_list[1]["type"], "water") self.assertEqual(dict_back.entity_list[1]["chainIndexList"], [1]) self.assertEqual(dict_back.entity_list[1]["sequence"], "") finally: os.remove(filename) def test_multi_model_write(self): """Test multiple models are written out correctly to MMTF.""" parser = PDBParser() struc = parser.get_structure("1SSU_mod", "PDB/1SSU_mod.pdb") io = MMTFIO() io.set_structure(struc) filenumber, filename = tempfile.mkstemp() os.close(filenumber) try: io.save(filename) struc_back = MMTFParser.get_structure(filename) dict_back = mmtf.parse(filename) self.assertEqual(dict_back.num_models, 2) self.assertEqual(dict_back.num_chains, 4) self.assertEqual(dict_back.num_groups, 4) self.assertEqual(dict_back.num_atoms, 4) self.assertEqual( list(dict_back.x_coord_list), [-1.058, -0.025, 7.024, 6.259] ) self.assertEqual(dict_back.chain_id_list, ["A", "B", "A", "B"]) self.assertEqual(dict_back.chain_name_list, ["A", "B", "A", "B"]) self.assertEqual(dict_back.chains_per_model, [2, 2]) self.assertEqual(len(dict_back.group_list), 1) self.assertEqual(len(dict_back.group_id_list), 4) self.assertEqual(len(dict_back.group_type_list), 4) self.assertEqual(dict_back.groups_per_chain, [1, 1, 1, 1]) self.assertEqual(len(dict_back.entity_list), 4) finally: os.remove(filename) def test_selection_write(self): """Test the use of a Select subclass when writing MMTF files.""" struc = MMTFParser.get_structure("PDB/4CUP.mmtf") io = MMTFIO() io.set_structure(struc) filenumber, filename = tempfile.mkstemp() os.close(filenumber) class CAonly(Select): """Accepts only CA residues.""" def accept_atom(self, atom): if atom.name == "CA" and atom.element == "C": return 1 try: io.save(filename, CAonly()) struc_back = MMTFParser.get_structure(filename) dict_back = mmtf.parse(filename) self.assertEqual(dict_back.num_atoms, 116) self.assertEqual(len(dict_back.x_coord_list), 116) self.assertEqual(set(dict_back.alt_loc_list), {"\x00", "A", "B"}) finally: os.remove(filename) if __name__ == "__main__": runner = unittest.TextTestRunner(verbosity=2) unittest.main(testRunner=runner)