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export_atom.cc 4.94 KiB
//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 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/mol.hh>
using namespace ost;
using namespace ost::mol;
#include <ost/export_helper/generic_property_def.hh>
#include <ost/geom/export_helper/vector.hh>
namespace {
ChainHandle get_chain(AtomHandle& a)
{
return a.GetResidue().GetChain();
}
}
void export_Atom()
{
class_<AtomBase> atom_base("AtomBase", no_init);
atom_base
.def("GetPos", &AtomBase::GetPos,
return_value_policy<copy_const_reference>())
.def("GetOriginalPos", &AtomBase::GetOriginalPos,
return_value_policy<copy_const_reference>())
.def("GetName", &AtomBase::GetName,
return_value_policy<copy_const_reference>())
.def("GetQualifiedName", &AtomBase::GetQualifiedName)
.add_property("qualified_name", &AtomBase::GetQualifiedName)
.def(self_ns::str(self))
.def("GetIndex", &AtomBase::GetIndex)
.add_property("pos",
make_function(&AtomBase::GetPos,
return_value_policy<copy_const_reference>()))
.add_property("original_pos",
make_function(&AtomBase::GetOriginalPos,
return_value_policy<copy_const_reference>()))
.add_property("name",
make_function(&AtomBase::GetName,
return_value_policy<copy_const_reference>()),
&AtomBase::SetName)
.add_property("index", &AtomBase::GetIndex)
.def("GetRadius", &AtomBase::GetRadius)
.def("SetRadius", &AtomBase::SetRadius)
.def("GetElement", &AtomBase::GetElement,
return_value_policy<copy_const_reference>())
.def("SetElement", &AtomBase::SetElement)
.def("GetCharge", &AtomBase::GetCharge)
.def("GetBFactor", &AtomBase::GetBFactor)
.def("SetBFactor", &AtomBase::SetBFactor)
.def("SetOccupancy", &AtomBase::SetOccupancy)
.def("GetOccupancy", &AtomBase::GetOccupancy)
.def("GetMass", &AtomBase::GetMass)
.def("IsHetAtom", &AtomBase::IsHetAtom)
.def("SetMass", &AtomBase::SetMass)
.add_property("b_factor", &AtomBase::GetBFactor, &AtomBase::SetBFactor)
.add_property("occupancy", &AtomBase::GetOccupancy,
&AtomBase::SetOccupancy)
.def("SetCharge", &AtomBase::SetCharge)
.add_property("radius", &AtomBase::GetRadius, &AtomBase::SetRadius)
.add_property("element", make_function(&AtomBase::GetElement,
return_value_policy<copy_const_reference>()),
&AtomBase::SetElement)
.add_property("is_hetatom", &AtomBase::IsHetAtom, &AtomBase::SetHetAtom)
.add_property("charge", &AtomBase::GetCharge, &AtomBase::SetCharge)
.add_property("mass", &AtomBase::GetMass, &AtomBase::SetMass)
.add_property("valid", &AtomBase::IsValid)
.def("IsValid", &AtomBase::IsValid)
;
generic_prop_def<AtomBase>(atom_base);
class_<AtomHandle, bases<AtomBase> >("AtomHandle", init<>())
.def("GetResidue",&AtomHandle::GetResidue)
.add_property("residue",&AtomHandle::GetResidue)
.def("GetChain",get_chain)
.add_property("chain",get_chain)
.def("GetBondList", &AtomHandle::GetBondList)
.def("GetBondCount", &AtomHandle::GetBondCount)
.def("GetEntity", &AtomHandle::GetEntity)
.add_property("bonds", &AtomHandle::GetBondList)
.def("GetHandle", &AtomHandle::GetHandle)
.add_property("handle", &AtomHandle::GetHandle)
.add_property("entity", &AtomHandle::GetEntity)
.def("GetBondPartners", &AtomHandle::GetBondPartners)
.def("GetHashCode", &AtomHandle::GetHashCode)
.def("FindBondToAtom", &AtomHandle::FindBondToAtom, args("other_atom"))
.def(self==self)
.def(self!=self)
.def("__hash__", &AtomHandle::GetHashCode)
.add_property("hash_code", &AtomHandle::GetHashCode)
;
class_<AtomHandleList>("AtomHandleList", no_init)
.def(vector_indexing_suite<AtomHandleList>())
.def(geom::VectorAdditions<AtomHandleList>())
;
}