Merge pull request #44 from NDoering99/patch-19

Update interaction_gathering.py
wolberlab · Dec 14, 2023 · b29d169 · b29d169
2 parents c46c6f1 + c8a027e
commit b29d169
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/openmmdl/openmmdl_analysis/interaction_gathering.py b/openmmdl/openmmdl_analysis/interaction_gathering.py
@@ -222,6 +222,8 @@ def process_frame(frame, pdb_md, lig_name, special=None, peptide=None):
             tmp_interaction['FRAME'] = int(frame)
             tmp_interaction['INTERACTION'] = interaction_type
             interaction_list = pd.concat([interaction_list, tmp_interaction])
+        if os.path.exists(f"processing_frame_{frame}.pdb"):
+            os.remove(f"processing_frame_{frame}.pdb")
 
         if special is not None:
             combi_lig_special = mda.Universe("ligand_special.pdb")