lingyuzeng/analysis_pdb
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2024-01-12 09:36:26 +08:00
parent 908cb9bcf1
commit 722edbd4fc
1 changed files with 0 additions and 12 deletions
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12
modelbuilder.py
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@@ -97,18 +97,6 @@ class LoopModelBuilder:
split_dict.update(mc_dict) split_dict.update(mc_dict)
self.merge_and_save_pdb(split_dict, pdb_id) self.merge_and_save_pdb(split_dict, pdb_id)
os.chdir(self.pdb_dir) # Return to the original directory
# os.chdir(runner_dir)
# self.logger.info(f"Processing PDB file: {self.pdb_file.name} in {runner_dir}")
# try:
# analyzer = PDBAnalyzer(self.pdb_file)
# missing_info = analyzer.extract_sequences_info()
# self.fix_loops(analyzer, self.pdb_file.stem, missing_info)
# except Exception as e:
# self.logger.error(f"Error processing {self.pdb_file.name}: {e}")
# finally:
# os.chdir(self.pdb_file) # Return to the original directory
def merge_and_save_pdb(self, pdb_strings: dict, pdb_id: str): def merge_and_save_pdb(self, pdb_strings: dict, pdb_id: str):
merged_file = self.runner_dir / f"{pdb_id}_merged.pdb" merged_file = self.runner_dir / f"{pdb_id}_merged.pdb"
self.import_and_merge_pdb_strings(pdb_strings, "merged_object", merged_file) self.import_and_merge_pdb_strings(pdb_strings, "merged_object", merged_file)