diff --git a/modules/mol/mm/pymod/CMakeLists.txt b/modules/mol/mm/pymod/CMakeLists.txt index 825dda3a463a4591d67f02558f65179dcddeddcb..2738a0d5a9f76ea6efe412a402895f52ed8c36e2 100644 --- a/modules/mol/mm/pymod/CMakeLists.txt +++ b/modules/mol/mm/pymod/CMakeLists.txt @@ -9,6 +9,7 @@ set(OST_MOL_MM_PYMOD_SOURCES export_buildingblock.cc export_block_modifiers.cc export_topology.cc + export_modeller.cc wrap_mol_mm.cc ) diff --git a/modules/mol/mm/pymod/export_modeller.cc b/modules/mol/mm/pymod/export_modeller.cc new file mode 100644 index 0000000000000000000000000000000000000000..59aceeedbf52734e6b0b10fe8ac9dfd972c4c502 --- /dev/null +++ b/modules/mol/mm/pymod/export_modeller.cc @@ -0,0 +1,21 @@ +#include <boost/python.hpp> +#include <ost/mol/mm/block_modifiers.hh> +#include <ost/mol/mm/mm_modeller.hh> + +using namespace boost::python; + + +void export_Modeller() +{ + + class_<ost::mol::mm::MMModeller>("MMModeller", no_init) + .def("GenerateDisulfidBonds",&ost::mol::mm::MMModeller::GenerateDisulfidBonds,(arg("ent"))).staticmethod("GenerateDisulfidBonds") + .def("GenerateCYSHEMEBonds",&ost::mol::mm::MMModeller::GenerateCYSHEMEBonds,(arg("ent"))).staticmethod("GenerateCYSHEMEBonds") + .def("GenerateHISHEMEBonds",&ost::mol::mm::MMModeller::GenerateHISHEMEBonds,(arg("ent"))).staticmethod("GenerateHISHEMEBonds") + .def("GenerateMETHEMEBonds",&ost::mol::mm::MMModeller::GenerateDisulfidBonds,(arg("ent"))).staticmethod("GenerateMETHEMEBonds") + .def("AssignPDBNaming",&ost::mol::mm::MMModeller::AssignPDBNaming,(arg("ent"))).staticmethod("AssignPDBNaming") + .def("AssignGromacsNaming",&ost::mol::mm::MMModeller::AssignGromacsNaming,(arg("ent"))).staticmethod("AssignGromacsNaming") + + ; + +} \ No newline at end of file diff --git a/modules/mol/mm/pymod/wrap_mol_mm.cc b/modules/mol/mm/pymod/wrap_mol_mm.cc index a0d16cdc5be6ce53a35f9a3fbb8d1d65a73f418c..739b8ad50124db27ac6c58554856ead84a9fe538 100644 --- a/modules/mol/mm/pymod/wrap_mol_mm.cc +++ b/modules/mol/mm/pymod/wrap_mol_mm.cc @@ -14,6 +14,7 @@ void export_Buildingblock(); void export_Forcefield(); void export_BlockModifiers(); void export_Topology(); +void export_Modeller(); BOOST_PYTHON_MODULE(_ost_mol_mm) @@ -28,4 +29,5 @@ BOOST_PYTHON_MODULE(_ost_mol_mm) export_Buildingblock(); export_BlockModifiers(); export_Topology(); + export_Modeller(); }