cache smirks matching per residue

proteneer · Nov 21, 2024 · 043602b · 043602b
1 parent 9df5fec
commit 043602b
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/timemachine/ff/handlers/nonbonded.py b/timemachine/ff/handlers/nonbonded.py
@@ -754,6 +754,8 @@ def __init__(self, patterns, params, protein_ff_name, water_ff_name, topology):
             proper_res_mol.UpdatePropertyCache()
             omm_res_mol.UpdatePropertyCache()
 
+            # cache smirks patterns to speed up parameterize
+            compute_or_load_bond_smirks_matches(omm_res_mol, self.patterns)
             self.all_res_mols_by_name[tfr.name] = omm_res_mol
             # self.all_res_mols_by_name[tfr.name + "_proper"] = proper_res_mol