hotwa
ae4c6351d9
- Add pixi.toml with digger and pipeline environments - Implement PixiRunner class replacing DockerContainerManager - Add run_digger_stage.py for standalone digger execution - Update run_single_fna_pipeline.py to use PixiRunner - Remove docker dependency from pyproject.toml - Delete docker_client.py (no longer needed) BREAKING CHANGE: Docker is no longer required. Use 'pixi install' instead.
259 lines
9.3 KiB
Python
259 lines
9.3 KiB
Python
#!/usr/bin/env python3
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"""Run a single-fna BtToxin_Digger -> Shotter -> Plots pipeline.
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- Input: one .fna file (nucleotide scaffold)
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- Steps:
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1) Stage this single file, run BtToxin_Digger via PixiRunner (pixi environment)
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2) Run Shotter scoring on Digger's All_Toxins.txt via pixi run -e pipeline
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3) Render heatmaps + paper-style report via pixi run -e pipeline
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4) Organize outputs under one root folder:
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<out_root>/
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├─ digger/ (pixi digger env outputs)
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├─ shotter/ (Shotter TSV/JSON + plots + report)
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└─ pipeline_results.tar.gz (bundle)
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Notes
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- Digger is executed in the pixi 'digger' environment with bioconda dependencies.
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- Shotter and plotting are executed in the pixi 'pipeline' environment with Python dependencies.
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- This script exposes CLI flags for Shotter filters to allow strict/loose runs.
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- 默认使用 external_dbs/bt_toxin 作为外部数据库（若存在）。
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Example
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python scripts/run_single_fna_pipeline.py \\
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--fna tests/test_data/HAN055.fna \\
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--toxicity_csv Data/toxicity-data.csv \\
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--out_root runs/HAN055_run \\
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--min_identity 0.50 --min_coverage 0.60 \\
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--disallow_unknown_families --require_index_hit --lang zh
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# 使用自定义数据库路径
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python scripts/run_single_fna_pipeline.py \\
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--fna tests/test_data/HAN055.fna \\
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--bttoxin_db_dir /path/to/custom/bt_toxin
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# 使用 pixi 任务运行
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pixi run pipeline --fna tests/test_data/HAN055.fna
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"""
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from __future__ import annotations
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import argparse
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import os
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import shutil
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import subprocess
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import sys
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import tarfile
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from pathlib import Path
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from typing import Dict, Any, List
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# Import PixiRunner and command builders from scripts
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from pixi_runner import PixiRunner, build_shotter_command, build_plot_command
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def _shell(cmd: list[str]) -> subprocess.CompletedProcess:
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return subprocess.run(cmd, text=True)
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def _read_first_strain(strain_scores_tsv: Path) -> str:
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try:
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with strain_scores_tsv.open("r", encoding="utf-8") as f:
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header = f.readline().strip().split("\t")
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idx_strain = header.index("Strain")
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# next non-empty line
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for line in f:
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if not line.strip():
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continue
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parts = line.rstrip("\n").split("\t")
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if len(parts) > idx_strain:
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return parts[idx_strain]
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except Exception:
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pass
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return ""
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def run_single_fna_pipeline(
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fna_path: Path,
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out_root: Path,
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toxicity_csv: Path = Path("Data/toxicity-data.csv"),
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min_identity: float = 0.0,
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min_coverage: float = 0.0,
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allow_unknown_families: bool = True,
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require_index_hit: bool = False,
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lang: str = "zh",
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bttoxin_db_dir: Path | None = None,
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threads: int = 4,
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) -> Dict[str, Any]:
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"""运行单个 fna 文件的完整 pipeline（使用 pixi 环境）。
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Args:
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fna_path: 输入 .fna 文件路径
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out_root: 输出根目录
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toxicity_csv: 毒性数据 CSV 文件路径
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min_identity: 最小 identity 阈值
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min_coverage: 最小 coverage 阈值
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allow_unknown_families: 是否允许未知家族
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require_index_hit: 是否要求索引命中
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lang: 报告语言 (zh/en)
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bttoxin_db_dir: 外部 bt_toxin 数据库目录。若为 None，则自动检测
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项目根目录下的 external_dbs/bt_toxin。
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threads: 线程数
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"""
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fna_path = fna_path.resolve()
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out_root = out_root.resolve()
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out_root.mkdir(parents=True, exist_ok=True)
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# 自动检测外部数据库
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if bttoxin_db_dir is None:
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default_db = Path(__file__).resolve().parents[1] / "external_dbs" / "bt_toxin"
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if default_db.exists() and (default_db / "db").exists():
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bttoxin_db_dir = default_db
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print(f"[pipeline] 使用外部数据库: {bttoxin_db_dir}")
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else:
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print("[pipeline] 未找到外部数据库，将使用 pixi 环境内置数据库")
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digger_dir = out_root / "digger"
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shotter_dir = out_root / "shotter"
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logs_dir = out_root / "logs"
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stage_dir = out_root / "stage"
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for d in (digger_dir, shotter_dir, logs_dir, stage_dir):
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d.mkdir(parents=True, exist_ok=True)
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# Stage single input file
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staged_fna = stage_dir / fna_path.name
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shutil.copy2(fna_path, staged_fna)
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# 1) Run BtToxin_Digger via PixiRunner (pixi digger environment)
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runner = PixiRunner(env_name="digger")
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result = runner.run_bttoxin_digger(
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input_dir=stage_dir,
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output_dir=digger_dir,
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log_dir=logs_dir,
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sequence_type="nucl",
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scaf_suffix=fna_path.suffix or ".fna",
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threads=threads,
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bttoxin_db_dir=bttoxin_db_dir,
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)
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if not result.get("success"):
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return {
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"ok": False,
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"stage": "digger",
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"error": result.get("error") or f"Digger failed (exit={result.get('exit_code')})",
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"logs": (logs_dir / "digger_execution.log").read_text(encoding="utf-8") if (logs_dir / "digger_execution.log").exists() else "",
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}
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toxins_dir = digger_dir / "Results" / "Toxins"
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all_toxins = toxins_dir / "All_Toxins.txt"
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if not all_toxins.exists():
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return {"ok": False, "stage": "digger", "error": f"Missing All_Toxins.txt at {all_toxins}"}
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# 2) Run Shotter scoring via pixi run -e pipeline
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shotter_dir.mkdir(parents=True, exist_ok=True)
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scripts_dir = Path(__file__).resolve().parents[0]
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pixi_project_dir = Path(__file__).resolve().parents[1]
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shoter_cmd = build_shotter_command(
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pixi_project_dir=pixi_project_dir,
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script_path=scripts_dir / "bttoxin_shoter.py",
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toxicity_csv=toxicity_csv,
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all_toxins=all_toxins,
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output_dir=shotter_dir,
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min_identity=min_identity,
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min_coverage=min_coverage,
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allow_unknown_families=allow_unknown_families,
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require_index_hit=require_index_hit,
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)
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r1 = _shell(shoter_cmd)
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if r1.returncode != 0:
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return {"ok": False, "stage": "shotter", "error": f"Shotter failed: {' '.join(shoter_cmd)}"}
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strain_scores = shotter_dir / "strain_target_scores.tsv"
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toxin_support = shotter_dir / "toxin_support.tsv"
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species_scores = shotter_dir / "strain_target_species_scores.tsv"
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# 3) Plot & report via pixi run -e pipeline
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strain_for_plot = _read_first_strain(strain_scores)
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plot_cmd = build_plot_command(
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pixi_project_dir=pixi_project_dir,
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script_path=scripts_dir / "plot_shotter.py",
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strain_scores=strain_scores,
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toxin_support=toxin_support,
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species_scores=species_scores,
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out_dir=shotter_dir,
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merge_unresolved=True,
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report_mode="paper",
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lang=lang,
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per_hit_strain=strain_for_plot if strain_for_plot else None,
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)
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r2 = _shell(plot_cmd)
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if r2.returncode != 0:
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# plotting/report optional; continue
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pass
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# 4) Bundle
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bundle = out_root / "pipeline_results.tar.gz"
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with tarfile.open(bundle, "w:gz") as tar:
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tar.add(digger_dir, arcname="digger")
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tar.add(shotter_dir, arcname="shotter")
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return {
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"ok": True,
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"digger_dir": str(digger_dir),
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"shotter_dir": str(shotter_dir),
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"bundle": str(bundle),
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"all_toxins": str(all_toxins),
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"strain": strain_for_plot,
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}
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def main() -> int:
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ap = argparse.ArgumentParser(description="Run single-fna Digger -> Shotter pipeline (pixi-based)")
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ap.add_argument("--fna", type=Path, required=True, help="Path to a single .fna file")
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ap.add_argument("--toxicity_csv", type=Path, default=Path("Data/toxicity-data.csv"))
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ap.add_argument("--out_root", type=Path, default=Path("runs/single_run"))
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ap.add_argument("--min_identity", type=float, default=0.0)
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ap.add_argument("--min_coverage", type=float, default=0.0)
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ap.add_argument("--disallow_unknown_families", action="store_true", default=False)
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ap.add_argument("--require_index_hit", action="store_true", default=False)
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ap.add_argument("--lang", type=str, choices=["zh", "en"], default="zh")
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ap.add_argument("--bttoxin_db_dir", type=Path, default=None,
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help="外部 bt_toxin 数据库目录路径（默认自动检测 external_dbs/bt_toxin）")
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ap.add_argument("--threads", type=int, default=4, help="线程数")
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args = ap.parse_args()
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# derive per-run default out_root using file stem
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if str(args.out_root) == "runs/single_run":
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stem = args.fna.stem
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args.out_root = Path("runs") / f"{stem}_run"
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res = run_single_fna_pipeline(
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fna_path=args.fna,
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out_root=args.out_root,
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toxicity_csv=args.toxicity_csv,
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min_identity=args.min_identity,
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min_coverage=args.min_coverage,
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allow_unknown_families=not args.disallow_unknown_families,
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require_index_hit=args.require_index_hit,
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lang=args.lang,
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bttoxin_db_dir=args.bttoxin_db_dir,
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threads=args.threads,
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)
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if not res.get("ok"):
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print(f"[pipeline] FAILED at stage={res.get('stage')}: {res.get('error')}")
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logs = res.get("logs")
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if logs:
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print(logs[:2000])
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return 1
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print("[pipeline] ✓ Done")
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print(f" Digger: {res['digger_dir']}")
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print(f" Shotter: {res['shotter_dir']}")
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print(f" Bundle: {res['bundle']}")
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print(f" Strain: {res.get('strain','')}")
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return 0
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if __name__ == "__main__":
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raise SystemExit(main())
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