lingyuzeng/analysis_pdb
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

change split chain path and modellerfix file path

Browse Source
This commit is contained in:
hotwa
2024-01-12 10:52:34 +08:00
parent ff5343789e
commit 3a9a03e6c7
1 changed files with 2 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
modelbuilder.py
View File

@@ -75,7 +75,7 @@ class LoopModelBuilder:
def split_chains(self) -> dict: def split_chains(self) -> dict:
split_dict = {} split_dict = {}
for chain_id in self.analyzer_instance.chain_id_list: 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()) self.analyzer_instance.split_chain(chain_id).to_pdb(chain_file.as_posix())
split_dict[chain_id] = chain_file.read_text() split_dict[chain_id] = chain_file.read_text()
return split_dict return split_dict
@@ -160,7 +160,7 @@ class LoopModelBuilder:
split_dict = self.split_all_chains() split_dict = self.split_all_chains()
mc_dict = self.model_missing_loops(typestr=typestr) mc_dict = self.model_missing_loops(typestr=typestr)
split_dict.update(mc_dict) # 更新 split_dict 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): 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 # 使用 PyMOL 实例导入和合并 PDB