//------------------------------------------------------------------------------ // This file is part of the OpenStructure project <www.openstructure.org> // // Copyright (C) 2008-2011 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/coord_group.hh> #include <ost/mol/entity_handle.hh> using namespace ost; using namespace ost::mol; namespace { geom::Vec3 cg_getitem(const CoordGroupHandle& cg, tuple i) { return (*cg.GetFrame(extract<int>(i[0])))[extract<int>(i[1])]; } void cg_setitem(CoordGroupHandle& cg, tuple i, const geom::Vec3& v) { (*cg.GetFrame(extract<int>(i[0])))[extract<int>(i[1])]=v; } void (CoordGroupHandle::*capture1)()=&CoordGroupHandle::Capture; void (CoordGroupHandle::*capture2)(uint)=&CoordGroupHandle::Capture; void (CoordGroupHandle::*add_frame1)(const geom::Vec3List&)=&CoordGroupHandle::AddFrame; void (CoordGroupHandle::*add_frame2)(const geom::Vec3List&,const geom::Vec3&,const geom::Vec3&)=&CoordGroupHandle::AddFrame; } void export_CoordGroup() { class_<CoordGroupHandle>("CoordGroupHandle",no_init) .def("IsValid",&CoordGroupHandle::IsValid) .def("GetEntity",&CoordGroupHandle::GetEntity) .def("GetAtomCount",&CoordGroupHandle::GetAtomCount) .def("AddFrames", &CoordGroupHandle::AddFrames) .def("AddFrame", add_frame1) .def("AddFrame", add_frame2) .def("GetFrameCount",&CoordGroupHandle::GetFrameCount) .def("GetFramePositions",&CoordGroupHandle::GetFramePositions) .def("SetFramePositions",&CoordGroupHandle::SetFramePositions) .def("SetAtomPos",&CoordGroupHandle::SetAtomPos) .def("GetAtomPos",&CoordGroupHandle::GetAtomPos) .def("CopyFrame",&CoordGroupHandle::CopyFrame) .add_property("atoms", &CoordGroupHandle::GetAtomList) .add_property("entity", &CoordGroupHandle::GetEntity) .def("IsValid", &CoordGroupHandle::IsValid) .def("Capture", capture1) .def("Capture", capture2) .def("CaptureInto",&CoordGroupHandle::CaptureInto) .def("GetAtomList",&CoordGroupHandle::GetAtomList) .def("__getitem__",cg_getitem) .def("__setitem__",cg_setitem) .def("Filter", &CoordGroupHandle::Filter, (arg("selected"),arg("first")=0,arg("last")=-1)) ; def("CreateCoordGroup",CreateCoordGroup); }