""" End to end test to check the basic usage """ import os import shutil import subprocess from pathlib import Path import pytest REPO_ROOT = Path(__file__).parents[4].resolve() DATA_DIR = REPO_ROOT / "scripts" / "development" / "tests" / "fixtures" @pytest.mark.parametrize("model_id,extra_args,result_cols", ( ( "AF-A0A1W2PQ64-F1-model_v4", [], ['AF-A0A1W2PQ64-F1-model_v4', 'a126e3d4d1a2dcadaa684287855d19f4', '194', '2', '7-40_95-193,42-91', '0.831'] ), ( "4wgvC", ["--use_first_chain"], ['4wgvC', 'a3a3ba0368e780f401d28f9dbf00e867', '395', '1', '50-438', '0.928'] ), ( "5yclA", ["--use_first_chain"], ['5yclA', '7990687b137db1903004b3a9e97e3f09', '131', '2', '7-71,74-140', '0.912'] ), )) def test_basic_usage(tmp_path, model_id, extra_args, result_cols): # setup test data example_structure_path = DATA_DIR / f"{model_id}.pdb" expected_cols = [ ['chain_id', 'sequence_md5', 'nres', 'ndom', 'chopping', 'confidence'], result_cols, ] expected_output = "\r\n".join(["\t".join(row) for row in expected_cols]) orig_path = Path.cwd() script_path = REPO_ROOT / "scripts" / "get_predictions.py" model_path = REPO_ROOT / "weight" / "model_v1" results_file = tmp_path / "results.tsv" def run_chainsaw(cmd_args): completed_process = None results_output = None try: os.chdir(str(tmp_path)) shutil.copy2(str(example_structure_path), ".") completed_process = subprocess.run(cmd_args, check=False, capture_output=True) if results_file.exists(): results_output = results_file.read_text().strip() except subprocess.CalledProcessError as e: print(f"ERROR: CMD: {e.cmd}") print(f"ERROR: STDOUT: {e.stdout.decode()}") print(f"ERROR: STDERR: {e.stderr.decode()}") finally: os.chdir(str(orig_path)) return completed_process, results_output base_args = ["python", str(script_path), "--structure_directory", ".", "-o", str(results_file), "--model_dir", str(model_path), "--renumber_pdbs", ] base_args.extend(extra_args) # make sure we can run this in an isolated directory completed_process, results_output = run_chainsaw(base_args) assert completed_process.returncode == 0 # check the output file has the expected content assert normalise_output(results_output) == normalise_output(expected_output) # run the same thing again and make sure that it complains about the result file existing completed_process, results_output = run_chainsaw(base_args) assert completed_process.returncode != 0 # run the same thing again allowing for updates # and make sure that we skip results that have already been computed completed_process, results_output = run_chainsaw(base_args + ["--append"]) assert completed_process.returncode == 0 assert normalise_output(results_output) == normalise_output(expected_output) # check that we have skipped the result that has already been computed chainsaw_logs = completed_process.stderr.decode() assert f"result for '{model_id}' already exists" in chainsaw_logs def normalise_output(output_str): if 'time_sec' in output_str: lines = output_str.split("\n") output_str = "\n".join(["\t".join(l.split("\t")[:-1]) for l in lines]) return output_str.replace("\r\n", "\n")