import argparse import json import subprocess import sys import tempfile import time from pathlib import Path import pandas as pd HERE = Path(__file__).resolve().parent sys.path.insert(0, str(HERE)) import knn import rerank def search_chunk(rows, seqs, cfg): with tempfile.TemporaryDirectory(dir='/tmp') as td: td = Path(td) with open(td / 'q.fa', 'w') as f: for i in rows: f.write('>q%d\n%s\n' % (i, seqs[i])) out = td / 'hits.tsv' cmd = [str(HERE / 'bin' / 'mmseqs'), 'easy-search', str(td / 'q.fa'), str(HERE / 'db' / 'trainDB'), str(out), str(td / 'work'), '-s', str(cfg['sens']), '--max-seqs', str(cfg['max_seqs']), '-e', '10', '--split-memory-limit', cfg['split_mem'], '--threads', str(cfg['threads']), '--format-output', ','.join(rerank.HIT_FIELDS), '-v', '1'] r = subprocess.run(cmd, capture_output=True, text=True) if r.returncode != 0: sys.stderr.write(r.stdout[-2000:] + '\n' + r.stderr[-2000:] + '\n') sys.exit('mmseqs failed with code %d' % r.returncode) if out.exists() and out.stat().st_size > 0: h = pd.read_csv(out, sep='\t', names=rerank.HIT_FIELDS) if h['pident'].max() > 1.0: h['pident'] = h['pident'] / 100 return h return pd.DataFrame(columns=rerank.HIT_FIELDS) def main(): ap = argparse.ArgumentParser() ap.add_argument('--input', required=True) ap.add_argument('--output', required=True) args = ap.parse_args() t0 = time.perf_counter() cfg = json.loads((HERE / 'config.json').read_text()) ec_map = json.loads((HERE / 'db' / 'ec_map.json').read_text()) fallback = json.loads((HERE / 'db' / 'fallback.json').read_text()) freq = json.loads((HERE / 'db' / 'freq.json').read_text()) l3_tot = rerank.l3_totals(freq) model = None if cfg.get('use_rerank'): try: import joblib model = joblib.load(HERE / 'model' / 'rr.joblib') except Exception as e: # never fail because of the re-ranker: fall back to the vote sys.stderr.write('re-ranker unavailable, using the vote only: %r\n' % (e,)) df = pd.read_parquet(args.input, columns=['id', 'sequence']) uniq = df.drop_duplicates('sequence', keep='first').reset_index(drop=True) # identical inputs count once, first ID kept seqs = uniq['sequence'].tolist() order = sorted(range(len(seqs)), key=lambda i: len(seqs[i])) # short first: most inputs finish if time runs out chunks = [order[i:i + cfg['chunk']] for i in range(0, len(order), cfg['chunk'])] hl, rr, times, skipped = {}, {}, [], 0 for ci, rows in enumerate(chunks): elapsed = time.perf_counter() - t0 if times and elapsed + 1.3 * max(times) > cfg['time_budget']: skipped = sum(len(c) for c in chunks[ci:]) sys.stderr.write('TIME GUARD: stopping before chunk %d; %d inputs get the fallback EC\n' % (ci, skipped)) break tc = time.perf_counter() hits = search_chunk(rows, seqs, cfg) hl.update(knn.hits_from_df(hits[['query', 'target', 'bits']], cfg['kmax'])) if model is not None and (time.perf_counter() - t0) < 0.45 * cfg['time_budget']: try: cand = rerank.build_candidates(hits, ec_map, freq, cfg['kmax'], l3_tot) rr.update(rerank.rerank_select(cand, model, cfg['rel'], cfg['max_ec'])) except Exception as e: sys.stderr.write('re-ranker failed, using the vote for the rest: %r\n' % (e,)) model = None times.append(time.perf_counter() - tc) sys.stderr.write('chunk %d/%d done in %.0fs (elapsed %.0fs)\n' % (ci + 1, len(chunks), times[-1], time.perf_counter() - t0)) changed = 0 with open(args.output, 'w') as f: for i, rid in enumerate(uniq['id']): q = 'q%d' % i vote = knn.select_ecs(hl.get(q, []), ec_map, fallback, cfg['K'], cfg['pw'], cfg['ratio'], cfg['max_ec'], freq) ecs = rr.get(q) or vote changed += int(ecs[0] != vote[0]) f.write(json.dumps({'id': rid, 'prediction': ecs}) + '\n') sys.stderr.write('re-ranker used: %s | first EC differs from the vote for %d inputs\n' % (bool(rr), changed)) sys.stderr.write('total %.0fs for %d unique inputs (%d without search)\n' % (time.perf_counter() - t0, len(seqs), skipped)) if __name__ == '__main__': main()