cleaning up

openfecli/commands/gather.py

@@ -147,7 +147,7 @@ def legacy_get_type(res_fn:os.PathLike|str)->Literal['vacuum','solvent','complex
     else:
         return 'complex'
 
-def _generate_ddg_bad_legs_error_msg(bad_legs:list[tuple[set[str], tuple[str]]])->str:
+def _generate_bad_legs_error_msg(bad_legs:list[tuple[set[str], tuple[str]]])->str:
     """Attempt to determine whether the legs belong to a RHFE or RBFE calculation
     and generate an error message accordingly.
 
@@ -219,10 +219,8 @@ def _get_ddgs(legs:dict, error_on_missing=True):
     from openfe.protocols.openmm_rfe.equil_rfe_methods import RelativeHybridTopologyProtocolResult as rfe_result
 
     DDGs = []
-    # err_msg = ""
     bad_legs = []
     for ligpair, vals in sorted(legs.items()):
-        # import pdb;pdb.set_trace()
         leg_types = set(vals)
         DDGbind = None
         DDGhyd = None
@@ -252,14 +250,13 @@ def _get_ddgs(legs:dict, error_on_missing=True):
                 hyd_unc = np.sqrt(np.sum(np.square([DG1_unc.m, DG2_unc.m])))
 
         if not do_rbfe and not do_rhfe:
-            # err_msg += _generate_ddg_bad_legs_error_msg(leg_types, ligpair) +"\n\n"
             bad_legs.append((leg_types, ligpair))
             continue
         else:
             DDGs.append((*ligpair, DDGbind, bind_unc, DDGhyd, hyd_unc))
 
     if bad_legs:
-        err_msg = _generate_ddg_bad_legs_error_msg(bad_legs)
+        err_msg = _generate_bad_legs_error_msg(bad_legs)
         if error_on_missing:
             raise RuntimeError(err_msg)
         else: