add export to the modeller object

allows simple things like building disulfid bonds, heme bonds, ...,
and some renaming functionality

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
 )
 

modules/mol/mm/pymod/export_modeller.cc

+#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

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();
 }