diff --git a/modules/mol/alg/src/molck.cc b/modules/mol/alg/src/molck.cc index 0667275af4a20db3500d68caf5136bc0c57fbb86..e1c35083fca0a424e1b05a7eba5973e8d5e7ead3 100644 --- a/modules/mol/alg/src/molck.cc +++ b/modules/mol/alg/src/molck.cc @@ -8,7 +8,8 @@ using namespace ost::conop; using namespace ost::mol; -EntityHandle ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib) { +void ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib) { + // TODO: Maybe it is possible to make it in-place operation EntityHandle new_ent=CreateEntity(); ChainHandleList chains=ent.GetChainList(); XCSEditor new_edi=new_ent.EditXCS(); @@ -40,7 +41,7 @@ EntityHandle ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLi } } } - return new_ent; + ent = new_ent; } void ost::mol::alg::RemoveAtoms( @@ -147,7 +148,7 @@ void ost::mol::alg::Molck( ost::conop::CompoundLibPtr lib, const ost::mol::alg::MolckSettings& settings=ost::mol::alg::MolckSettings()){ if (settings.map_nonstd_res) { - ent = ost::mol::alg::MapNonStandardResidues(ent, lib); + ost::mol::alg::MapNonStandardResidues(ent, lib); } ost::mol::alg::RemoveAtoms(ent, lib, diff --git a/modules/mol/alg/src/molck.hh b/modules/mol/alg/src/molck.hh index 566261d763c1859c507fea092b3db0280cd5d6b9..fea0ef177620f590c26761045e3b51e262b19ed9 100644 --- a/modules/mol/alg/src/molck.hh +++ b/modules/mol/alg/src/molck.hh @@ -69,7 +69,7 @@ struct MolckSettings{ }; -ost::mol::EntityHandle MapNonStandardResidues(ost::mol::EntityHandle& ent, +void MapNonStandardResidues(ost::mol::EntityHandle& ent, ost::conop::CompoundLibPtr lib); void RemoveAtoms(ost::mol::EntityHandle& ent,