From 3a9a03e6c7f207817dcc80fe8d3a6c0b959da3f8 Mon Sep 17 00:00:00 2001 From: hotwa Date: Fri, 12 Jan 2024 10:52:34 +0800 Subject: [PATCH] change split chain path and modellerfix file path --- modelbuilder.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/modelbuilder.py b/modelbuilder.py index a584a83..05137fc 100644 --- a/modelbuilder.py +++ b/modelbuilder.py @@ -75,7 +75,7 @@ class LoopModelBuilder: def split_chains(self) -> dict: split_dict = {} for chain_id in self.analyzer_instance.chain_id_list: - chain_file = Path(f"{self.analyzer_instance.pid}_{chain_id}.pdb") + chain_file = self.output_dir.joinpath(f"{self.analyzer_instance.pid}_{chain_id}.pdb") self.analyzer_instance.split_chain(chain_id).to_pdb(chain_file.as_posix()) split_dict[chain_id] = chain_file.read_text() return split_dict @@ -160,7 +160,7 @@ class LoopModelBuilder: split_dict = self.split_all_chains() mc_dict = self.model_missing_loops(typestr=typestr) split_dict.update(mc_dict) # 更新 split_dict - self.import_and_merge_pdb_strings(split_dict, "merged_object", f'{self.analyzer_instance.pid}.modellerfix.pdb') + self.import_and_merge_pdb_strings(split_dict, "merged_object", self.output_dir.joinpath(f'{self.analyzer_instance.pid}.modellerfix.pdb').as_posix()) def import_and_merge_pdb_strings(self, pdb_strings, merged_object_name, output_file): # 使用 PyMOL 实例导入和合并 PDB