From 20c43726a54ab1818d3264a18dd7c1b9fed7791a Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Mon, 9 Feb 2015 19:07:10 +0100
Subject: [PATCH] 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 | 1 +
modules/mol/mm/pymod/export_modeller.cc | 21 +++++++++++++++++++++
modules/mol/mm/pymod/wrap_mol_mm.cc | 2 ++
3 files changed, 24 insertions(+)
create mode 100644 modules/mol/mm/pymod/export_modeller.cc
diff --git a/modules/mol/mm/pymod/CMakeLists.txt b/modules/mol/mm/pymod/CMakeLists.txt
index 825dda3a4..2738a0d5a 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 000000000..59aceeedb
--- /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 a0d16cdc5..739b8ad50 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();
}
--
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