//------------------------------------------------------------------------------ // This file is part of the OpenStructure project <www.openstructure.org> // // Copyright (C) 2008-2010 by the OpenStructure authors // // This library is free software; you can redistribute it and/or modify it under // the terms of the GNU Lesser General Public License as published by the Free // Software Foundation; either version 3.0 of the License, or (at your option) // any later version. // This library is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more // details. // // You should have received a copy of the GNU Lesser General Public License // along with this library; if not, write to the Free Software Foundation, Inc., // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA //------------------------------------------------------------------------------ #include <boost/python.hpp> #include <boost/python/suite/indexing/vector_indexing_suite.hpp> using namespace boost::python; #include <ost/mol/entity_view.hh> #include <ost/mol/query.hh> #include <ost/mol/mol.hh> using namespace ost; using namespace ost::mol; #include "generic_property_def.hh" namespace { EntityHandle create1() { return CreateEntity(); } typedef EntityView (EntityHandle::*StringMethod)(const String&, uint) const; typedef BondHandle (EntityHandle::*Connect1)(const AtomHandle&, const AtomHandle&); typedef BondHandle (EntityHandle::*Connect2)(const AtomHandle&, const AtomHandle&, Real, Real, Real); typedef EntityView (EntityHandle::*QueryMethod)(const Query&, uint) const; QueryMethod select_query=&EntityHandle::Select; StringMethod select_string=&EntityHandle::Select; //Connect1 conn1=&EntityHandle::Connect; //Connect2 conn2=&EntityHandle::Connect; BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_xcs_editor_overloads, EntityHandle::RequestXCSEditor, 0, 1) BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_ics_editor_overloads, EntityHandle::RequestICSEditor, 0, 1) } void export_Entity() { class_<EntityBase> ent_base("EntityBase", no_init); ent_base .def("IsValid", &EntityBase::IsValid) .def(self_ns::str(self)) .def("GetName", &EntityBase::GetName, return_value_policy<copy_const_reference>()) .def("SetName", &EntityBase::SetName) ; generic_prop_def<EntityBase>(ent_base); class_<EntityHandle, bases<EntityBase> >("EntityHandle", init<>()) .def("Select",select_query, arg("flags")=0) .def("Select",select_string, arg("flags")=0) .def("FindChain", &EntityHandle::FindChain) .def("FindResidue", &EntityHandle::FindResidue) .def("FindAtom", &EntityHandle::FindAtom) .def("GetChainList", &EntityHandle::GetChainList) .def("CreateFullView",&EntityHandle::CreateFullView) .def("CreateEmptyView",&EntityHandle::CreateEmptyView) .def("GetMass", &EntityHandle::GetMass) .def("GetCenterOfMass", &EntityHandle::GetCenterOfMass) .def("GetCenterOfAtoms", &EntityHandle::GetCenterOfAtoms) .def("GetGeometricCenter", &EntityHandle::GetGeometricCenter) .add_property("geometric_center", &EntityHandle::GetGeometricCenter) .def("GetGeometricStart", &EntityHandle::GetGeometricStart) .def("GetGeometricEnd", &EntityHandle::GetGeometricEnd) .def("GetBoundarySize", &EntityHandle::GetBoundarySize) .def("GetResidueCount", &EntityHandle::GetResidueCount) .def("GetAtomCount", &EntityHandle::GetAtomCount) .def("GetBondCount", &EntityHandle::GetBondCount) .def("GetChainCount", &EntityHandle::GetChainCount) .def("GetHandle", &EntityHandle::GetHandle) .add_property("handle", &EntityHandle::GetHandle) .add_property("chain_count", &EntityHandle::GetChainCount) .add_property("residue_count", &EntityHandle::GetResidueCount) .add_property("atom_count", &EntityHandle::GetAtomCount) .def("FindWithin", &EntityHandle::FindWithin) .def("GetAngle", &EntityHandle::GetAngle) .def("FindTorsion", &EntityHandle::FindTorsion) .def("Apply", &EntityHandle::Apply) .def("Copy", &EntityHandle::Copy) .def("GetBondList", &EntityHandle::GetBondList) .def("GetAtomList", &EntityHandle::GetAtomList) .def("GetResidueList", &EntityHandle::GetResidueList) .add_property("residues", &EntityHandle::GetResidueList) .add_property("atoms", &EntityHandle::GetAtomList) .add_property("chains", &EntityHandle::GetChainList) .add_property("bonds", &EntityHandle::GetBondList) .def("RequestICSEditor", &EntityHandle::RequestICSEditor, X_ics_editor_overloads(args("mode"))) .def("RequestXCSEditor", &EntityHandle::RequestXCSEditor, X_xcs_editor_overloads(args("mode"))) .def("IsTransformationIdentity",&EntityHandle::IsTransformationIdentity) .def(self==self) .def(self!=self) ; def("CreateEntity",create1); class_<EntityHandleList>("EntityHandleList", init<>()) .def(vector_indexing_suite<EntityHandleList>()) ; }