/*
* 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.
*
*/
#pragma once
#ifndef VOTCA_XTP_MD2QMENGINE_H
#define VOTCA_XTP_MD2QMENGINE_H
#include <votca/csg/topology.h>
#include <votca/xtp/topology.h>
namespace votca {
namespace xtp {
class Md2QmEngine {
public:
Md2QmEngine(std::string mapfile) : _mapfile(mapfile){};
Topology map(const csg::Topology& top) const;
private:
void CheckMappingFile(tools::Property& topology_map) const;
template <class T>
bool SameValueForMultipleEntries(const std::vector<tools::Property*>& props,
std::string tag) const;
Index DetermineAtomNumOffset(const csg::Molecule* mol,
const std::vector<Index>& atom_ids_map) const;
void MakeSegmentsWholePBC(Topology& top) const;
bool CheckMolWhole(const Topology& top, const Segment& mol) const;
std::string _mapfile;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_MD2QMENGINE_H