locate modeller pdb95.fsa file

build_modeller.py

@@ -4,6 +4,8 @@ from modeller import *
 from modeller.automodel import *
 import time
 from typing import List
+import sys
+import glob
 
 @dataclass
 class PDBModeler:
@@ -19,7 +21,7 @@ class PDBModeler:
         self.sequence = self.fasta_file.stem 
         self.ali_file = self.fasta_to_ali()
 
-    def make_model(self):
+    def make_model(self): # 单模板建模
         print("***************************************************")
         print("md_level ====", self.md_level)
         print("***************************************************")
@@ -70,6 +72,26 @@ class PDBModeler:
 
         return model_files
     
+    def find_pdb95_fsa_file(self) -> Path:
+        """在 Conda 环境中查找 pdb95.fsa 文件的路径。"""
+        # 获取当前 Python 解释器的路径
+        python_executable_path = Path(sys.executable)
+
+        # 获取 Conda 环境的根目录
+        conda_env_root = python_executable_path.parent.parent
+
+        # 获取可能的 Modeller 目录
+        modeller_dirs = list(conda_env_root.glob("lib/modeller-*/examples/commands"))
+
+        # 选择最新版本的 Modeller 目录
+        modeller_dirs.sort(reverse=True)
+        if modeller_dirs:
+            latest_modeller_dir = modeller_dirs[0]
+            pdb95_fsa_path = latest_modeller_dir / "pdb95.fsa"
+            return pdb95_fsa_path
+        else:
+            raise FileNotFoundError("Modeller directory not found.")
+
     def get_model_files(self, loop_model) -> List[Path]:
         # 检查 loop_model.loop.outputs 列表，收集所有成功生成的模型文件
         model_files = []