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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2023 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>
using namespace boost::python;
#include <ost/mol/alg/biounit.hh>
namespace{
PyObject* wrap_to_bytes(ost::mol::alg::BUInfo& bu) {
String str = bu.ToString();
return PyBytes_FromStringAndSize(str.c_str(), str.size());
}
ost::mol::alg::BUInfo wrap_from_bytes(boost::python::object obj) {
String str(PyBytes_AsString(obj.ptr()), PyBytes_Size(obj.ptr()));
return ost::mol::alg::BUInfo::FromString(str);
}
ost::mol::alg::BUInfo wrap_au_copy(const boost::python::list& l) {
std::vector<String> au_cnames;
for (int i = 0; i < boost::python::len(l); ++i){
au_cnames.push_back(boost::python::extract<String>(l[i]));
}
return ost::mol::alg::BUInfo::AUCopy(au_cnames);
}
list wrap_get_au_chains(const ost::mol::alg::BUInfo& info) {
list return_list;
const std::vector<std::vector<String> >& au_chains = info.GetAUChains();
for(uint i = 0; i < au_chains.size(); ++i) {
list tmp;
for(uint j = 0; j < au_chains[i].size(); ++j) {
tmp.append(au_chains[i][j]);
}
return_list.append(tmp);
}
return return_list;
}
list wrap_get_transformations(const ost::mol::alg::BUInfo& info) {
list return_list;
const std::vector<std::vector<geom::Mat4> >& tfs = info.GetTransformations();
for(uint i = 0; i < tfs.size(); ++i) {
list tmp;
for(uint j = 0; j < tfs[i].size(); ++j) {
tmp.append(tfs[i][j]);
}
return_list.append(tmp);
}
return return_list;
}
ost::mol::EntityHandle wrap_CreateBU_one(const ost::mol::EntityHandle& asu,
const ost::io::MMCifInfoBioUnit& bu) {
return ost::mol::alg::CreateBU(asu, bu);
}
ost::mol::EntityHandle wrap_CreateBU_two(const ost::mol::EntityHandle& asu,
const ost::mol::alg::BUInfo& bu) {
return ost::mol::alg::CreateBU(asu, bu);
}
list wrap_get_bu_chains(const ost::mol::alg::BUInfo& info) {
list return_list;
const std::vector<std::vector<std::vector<String> > >& bu_chains =
info.GetBUChains();
for(auto chain_intvl: bu_chains) {
list chain_intvl_list;
for(auto transform: chain_intvl) {
list transform_list;
for(auto ch: transform) {
transform_list.append(ch);
}
chain_intvl_list.append(transform_list);
}
return_list.append(chain_intvl_list);
}
return return_list;
}
} // anon ns
void export_biounit() {
class_<ost::mol::alg::BUInfo>("BUInfo", init<const ost::io::MMCifInfoBioUnit&>())
.def("FromBytes", &wrap_from_bytes).staticmethod("FromBytes")
.def("ToBytes", &wrap_to_bytes)
.def("AUCopy", &wrap_au_copy).staticmethod("AUCopy")
.def("GetAUChains", &wrap_get_au_chains)
.def("GetTransformations", &wrap_get_transformations)
.def("GetBUChains", &wrap_get_bu_chains)
;
def("CreateBU", &wrap_CreateBU_one);
def("CreateBU", &wrap_CreateBU_two);
}
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