add 全局多进程调用modelbuilder.py

mainfix.py

@@ -0,0 +1,54 @@
+#!/usr/bin/env python
+# -*- encoding: utf-8 -*-
+'''
+@file               :mainfix.py
+@Description:       :批量调用modelbuilder.py进行结构修复
+@Date               :2024/01/12 13:38:53
+@Author             :lyzeng
+@Email              :pylyzeng@gmail.com
+@version            :1.0
+'''
+
+
+import argparse
+from pathlib import Path
+import subprocess
+import shutil
+import concurrent.futures
+import os
+
+def process_pdb_file(pdb_file: Path, script_path: Path, working_dir: Path):
+    pdb_id = pdb_file.stem
+    runner_dir = working_dir / f"runner_{pdb_id}"
+    runner_dir.mkdir(exist_ok=True)
+
+    copied_pdb_file = runner_dir / pdb_file.name
+    shutil.copy(pdb_file, copied_pdb_file)
+
+    # 构建并运行modelbuilder.py脚本的命令
+    command = ["/home/era/.conda/envs/modeller/bin/python", script_path.absolute().as_posix(), copied_pdb_file.absolute().as_posix()]
+    subprocess.run(command, cwd=runner_dir)
+
+
+def main(pdb_dir_path, script_path):
+    pdb_dir = Path(pdb_dir_path)
+    pdb_files = list(pdb_dir.glob("*.pdb"))
+
+    script_path = Path(script_path).absolute() # 确保script_path是绝对路径
+
+    max_workers = max(1, os.cpu_count() - 1)  # 保留一个核心给系统
+
+    with concurrent.futures.ProcessPoolExecutor(max_workers=max_workers) as executor:
+        futures = [executor.submit(process_pdb_file, pdb_file, script_path, pdb_dir) for pdb_file in pdb_files]
+        for future in concurrent.futures.as_completed(futures):
+            future.result()
+
+if __name__ == "__main__":
+    parser = argparse.ArgumentParser(description="Process multiple PDB files using modelbuilder.py")
+    parser.add_argument("pdb_dir_path", help="Directory containing PDB files")
+    parser.add_argument("script_path", help="Path to the modelbuilder.py script")
+    args = parser.parse_args()
+
+    main(args.pdb_dir_path, args.script_path)
+
+# python mainfix.py pdb_test1 modelbuilder.py