/*
* 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_QMMOLECULE_H
#define VOTCA_XTP_QMMOLECULE_H
#include <votca/xtp/atomcontainer.h>
#include <votca/xtp/qmatom.h>
namespace votca {
namespace xtp {
class QMMolecule : public AtomContainer<QMAtom> {
public:
QMMolecule(std::string name, Index id) : AtomContainer<QMAtom>(name, id){};
QMMolecule(CheckpointReader& r) : AtomContainer<QMAtom>(r){};
void LoadFromFile(std::string filename);
void WriteXYZ(std::string filename, std::string header) const;
friend std::ostream& operator<<(std::ostream& out,
const QMMolecule& container) {
out << container.getId() << " " << container.getType() << "\n";
for (const QMAtom& atom : container) {
out << atom;
}
out << std::endl;
return out;
}
};
} // namespace xtp
} // namespace votca
#endif /* VOTCA_XTP_QMMOLECULE_H */