"""Test haddock3-traceback client.""" import os import shutil from pathlib import Path import tempfile import pandas as pd import pytest from haddock.clis.cli_traceback import ( main, get_steps_without_pdbs, subset_traceback, ) from . import golden_data @pytest.fixture def rigid_json(): """Provide example rigidbody io.json file.""" return Path(golden_data, "io_rigid.json") @pytest.fixture def flexref_json(): """Provide example flexref io.json file.""" return Path(golden_data, "io_flexref.json") @pytest.fixture def expected_traceback(): "Provide expected traceback dataframe." exp_tr = [["00_topo1", "00_topo2", "1_rigidbody", "1_rigidbody_rank", "4_flexref", "4_flexref_rank"], # noqa: E501 ["4G6K_fv_haddock.psf", "4I1B-matched_haddock.psf", "rigidbody_3.pdb", "1", "flexref_1.pdb", "1"], # noqa: E501 ["4G6K_fv_haddock.psf", "4I1B-matched_haddock.psf", "rigidbody_1.pdb", "2", "flexref_2.pdb", "2"], # noqa: E501 ["4G6K_fv_haddock.psf", "4I1B-matched_haddock.psf", "rigidbody_4.pdb", "3", "-", "-"], # noqa: E501 ["4G6K_fv_haddock.psf", "4I1B-matched_haddock.psf", "rigidbody_2.pdb", "4", "-", "-"]] # noqa: E501 exp_tr_df = pd.DataFrame(exp_tr[1:], columns=exp_tr[0]) return exp_tr_df def test_main(rigid_json, flexref_json, expected_traceback): """Test haddock3-traceback client.""" with tempfile.TemporaryDirectory() as tmpdir: # build fake run_dir run_dir = Path(tmpdir, "example_dir") step_dirs = [os.path.join(run_dir, "1_rigidbody"), os.path.join(run_dir, "4_flexref")] # Loop over directories to be created for d in [run_dir, *step_dirs]: os.mkdir(d) shutil.copy(rigid_json, os.path.join(step_dirs[0], "io.json")) shutil.copy(flexref_json, os.path.join(step_dirs[1], "io.json")) # create fake, empty pdb files for i in range(1, 5): open(os.path.join(step_dirs[0], f"rigidbody_{i}.pdb"), "w").close() for i in range(1, 3): open(os.path.join(step_dirs[1], f"flexref_{i}.pdb"), "w").close() # run haddock3-traceback main(run_dir) # check traceback folder exists assert os.path.isdir(os.path.join(run_dir, "traceback")) # check traceback files exist tr_file = os.path.join(run_dir, "traceback", "traceback.tsv") assert os.path.isfile(tr_file) obs_tr = pd.read_csv(tr_file, sep="\t", dtype=str) assert obs_tr.columns.tolist() == expected_traceback.columns.tolist() assert obs_tr.equals(expected_traceback) def test_analysis(): """Test traceback on a pure analysis run.""" # build fake run_dir with tempfile.TemporaryDirectory() as tmpdir: run_dir = Path(tmpdir, "example_dir") step_dirs = [os.path.join(run_dir, "0_topoaa"), os.path.join(run_dir, "1_caprieval")] for d in [run_dir, *step_dirs]: os.mkdir(d) # run haddock3-traceback main(run_dir) # check traceback folder does not exist assert not os.path.isdir(os.path.join(run_dir, "traceback")) def test_get_steps_without_pdbs(): """Test get_steps_without_pdbs.""" with tempfile.TemporaryDirectory() as tmpdir: # build fake run_dir run_dir = Path(tmpdir) steps = ["0_topoaa", "1_rigidbody", "2_caprieval"] for st in steps: os.mkdir(Path(run_dir, st)) # create fake, empty pdb files fake_pdb_path = Path(run_dir, steps[1] , f"rigidbody_1.pdb") open(fake_pdb_path, "w").close() # get steps without pdbs obs_steps = get_steps_without_pdbs(run_dir, steps) # check steps without pdbs exp_steps = ["0_topoaa", "2_caprieval"] assert obs_steps == exp_steps # now we remove the fake pdb file os.remove(fake_pdb_path) # get steps without pdbs obs_steps = get_steps_without_pdbs(run_dir, steps) exp_steps = ["0_topoaa", "1_rigidbody", "2_caprieval"] assert obs_steps == exp_steps def test_subset_traceback(expected_traceback): """Test subset_traceback.""" with tempfile.TemporaryDirectory() as tmpdir: cons_filename = Path(tmpdir, "consensus_example.tsv") # subset traceback obs_tr = subset_traceback(expected_traceback, cons_filename) # assert consensus file exists assert cons_filename.exists() # check subset exp_tr = [["Model", "1_rigidbody_rank", "4_flexref_rank", "Sum-of-Ranks"], # noqa: E501 ["flexref_1.pdb", 1, 1, 2], # noqa: E501 ["flexref_2.pdb", 2, 2, 4]] # noqa: E501 exp_tr_df = pd.DataFrame(exp_tr[1:], columns=exp_tr[0]) assert obs_tr.columns.tolist() == exp_tr_df.columns.tolist() assert obs_tr.equals(exp_tr_df)