/*
* Copyright 2009-2019 The VOTCA Development Team
* (http://www.votca.org)
*
* 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.
*
*/
/// For earlier commit history see ctp commit
/// 77795ea591b29e664153f9404c8655ba28dc14e9
#pragma once
#ifndef VOTCA_XTP_QMNBList_H
#define VOTCA_XTP_QMNBList_H
#include <votca/csg/pairlist.h>
#include <votca/xtp/qmpair.h>
namespace votca {
namespace xtp {
class QMNBList : public csg::PairList<const Segment*, QMPair> {
public:
QMNBList() = default;
~QMNBList() override { csg::PairList<const Segment*, QMPair>::Cleanup(); }
QMPair& Add(const Segment& seg1, const Segment& seg2,
const Eigen::Vector3d& r);
template <class Compare>
void sortAndReindex(Compare comp);
const QMPair* operator[](Index index) const { return _pairs[index]; }
QMPair* operator[](Index index) { return _pairs[index]; }
void WriteToCpt(CheckpointWriter& w) const;
void ReadFromCpt(CheckpointReader& r, const std::vector<Segment>& segments);
protected:
};
template <class Compare>
inline void QMNBList::sortAndReindex(Compare comp) {
std::sort(_pairs.begin(), _pairs.end(), comp);
for (Index i = 0; i < Index(_pairs.size()); i++) {
_pairs[i]->setId(i);
}
}
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_QMNBLIST_H