Allow generate_dipeptide_top_pos_sys to accept demap_CBs #892

choderalab · Nov 12, 2021 · a5d6341 · a5d6341
2 parents 64da9aa + e82e60b
commit a5d6341
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/perses/tests/test_topology_proposal.py b/perses/tests/test_topology_proposal.py
@@ -202,6 +202,7 @@ def generate_dipeptide_top_pos_sys(topology,
                                    positions,
                                    system_generator,
                                    extra_sidechain_map=None,
+                                   demap_CBs=False,
                                    conduct_geometry_prop=True,
                                    conduct_htf_prop = False,
                                    validate_energy_bookkeeping=True,
@@ -227,7 +228,7 @@ def generate_dipeptide_top_pos_sys(topology,
 
     # Create a top proposal
     print(f"making topology proposal")
-    topology_proposal = point_mutation_engine.propose(current_system=system, current_topology=topology, extra_sidechain_map=extra_sidechain_map)
+    topology_proposal = point_mutation_engine.propose(current_system=system, current_topology=topology, extra_sidechain_map=extra_sidechain_map, demap_CBs=demap_CBs)
 
     if not conduct_geometry_prop:
         return topology_proposal