change split chain path and modellerfix file path
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@@ -75,7 +75,7 @@ class LoopModelBuilder:
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def split_chains(self) -> dict:
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split_dict = {}
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for chain_id in self.analyzer_instance.chain_id_list:
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chain_file = Path(f"{self.analyzer_instance.pid}_{chain_id}.pdb")
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chain_file = self.output_dir.joinpath(f"{self.analyzer_instance.pid}_{chain_id}.pdb")
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self.analyzer_instance.split_chain(chain_id).to_pdb(chain_file.as_posix())
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split_dict[chain_id] = chain_file.read_text()
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return split_dict
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@@ -160,7 +160,7 @@ class LoopModelBuilder:
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split_dict = self.split_all_chains()
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mc_dict = self.model_missing_loops(typestr=typestr)
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split_dict.update(mc_dict) # 更新 split_dict
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self.import_and_merge_pdb_strings(split_dict, "merged_object", f'{self.analyzer_instance.pid}.modellerfix.pdb')
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self.import_and_merge_pdb_strings(split_dict, "merged_object", self.output_dir.joinpath(f'{self.analyzer_instance.pid}.modellerfix.pdb').as_posix())
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def import_and_merge_pdb_strings(self, pdb_strings, merged_object_name, output_file):
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# 使用 PyMOL 实例导入和合并 PDB
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