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// Copyright (c) 2013-2020, SIB - Swiss Institute of Bioinformatics and
// Biozentrum - University of Basel
//
// Licensed under the Apache License, Version 2.0 (the "License");
// you may not use this file except in compliance with the License.
// You may obtain a copy of the License at
//
// http://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the License is distributed on an "AS IS" BASIS,
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
// See the License for the specific language governing permissions and
// limitations under the License.
#include <boost/python.hpp>
#include <boost/python/register_ptr_to_python.hpp>
#include <promod3/core/export_helper.hh>
#include <promod3/loop/frag_db.hh>
using namespace promod3;
using namespace promod3::loop;
using namespace boost::python;
namespace{
FragDBPtr WrapInit(Real dist_bin_s, int ang_bin_s){
return FragDBPtr(new FragDB(dist_bin_s,ang_bin_s,false));
}
boost::python::list WrapSearchDB(FragDBPtr p,
const ost::mol::ResidueHandle& n_stem,
const ost::mol::ResidueHandle& c_stem,
uint frag_size,
uint extra_bins) {
std::vector<FragmentInfo> fragments;
p->SearchDB(n_stem, c_stem, frag_size, fragments, extra_bins);
boost::python::list return_list;
core::AppendVectorToList(fragments, return_list);
return return_list;
}
int GetNumStemPairs(FragDBPtr p){ return p->GetNumStemPairs(); }
int GetNumStemPairsGivenLength(FragDBPtr p, uint length) {return p->GetNumStemPairs(length); }
int GetNumFragments(FragDBPtr p){ return p->GetNumFragments(); }
int GetNumFragmentsGivenLength(FragDBPtr p, uint length) {return p->GetNumFragments(length); }
}
void export_FragDB(){
//note, that only basic functionality of the frag database is exported...
class_<FragDB, boost::noncopyable> ("FragDB", no_init)
.def("__init__", make_constructor(&WrapInit))
.def("Load", &FragDB::Load, (arg("filename")))
.staticmethod("Load")
.def("Save", &FragDB::Save, (arg("filename")))
.def("LoadPortable", &FragDB::LoadPortable, (arg("filename")))
.staticmethod("LoadPortable")
.def("SavePortable", &FragDB::SavePortable, (arg("filename")))
.def("GetAngularBinSize", &FragDB::GetAngularBinSize)
.def("GetDistBinSize", &FragDB::GetDistBinSize)
.def("AddFragments", &FragDB::AddFragments,
(arg("fragment_length"), arg("rmsd_cutoff"), arg("structure_db")))
.def("PrintStatistics", &FragDB::PrintStatistics)
.def("GetNumStemPairs", &GetNumStemPairs)
.def("GetNumStemPairs", &GetNumStemPairsGivenLength,(arg("loop_length")))
.def("GetNumFragments", &GetNumFragments)
.def("GetNumFragments", &GetNumFragmentsGivenLength,(arg("loop_length")))
.def("HasFragLength", &FragDB::HasFragLength, (arg("loop_length")))
.def("MaxFragLength", &FragDB::MaxFragLength)
.def("SearchDB", &WrapSearchDB,
(arg("n_stem"), arg("c_stem"), arg("frag_size"), arg("extra_bins")=0))
;
register_ptr_to_python<FragDBPtr>();
}
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