/*
* 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_MMREGION_H
#define VOTCA_XTP_MMREGION_H
#include <votca/xtp/classicalsegment.h>
#include <votca/xtp/region.h>
namespace votca {
namespace xtp {
class QMRegion;
class PolarRegion;
class StaticRegion;
template <class T>
class MMRegion : public Region {
public:
MMRegion(Index id, Logger& log) : Region(id, log){};
void WriteToCpt(CheckpointWriter& w) const override;
void ReadFromCpt(CheckpointReader& r) override;
Index size() const override { return Index(_segments.size()); }
using iterator = typename std::vector<T>::iterator;
void Initialize(const tools::Property& prop) override = 0;
bool Converged() const override = 0;
void Evaluate(std::vector<std::unique_ptr<Region> >& regions) override = 0;
std::string identify() const override = 0;
const T& operator[](Index index) const { return _segments[index]; }
T& operator[](Index index) { return _segments[index]; }
typename std::vector<T>::iterator begin() { return _segments.begin(); }
typename std::vector<T>::iterator end() { return _segments.end(); }
typename std::vector<T>::const_iterator begin() const {
return _segments.begin();
}
typename std::vector<T>::const_iterator end() const {
return _segments.end();
}
double Etotal() const override = 0;
void Reset() override = 0;
double charge() const override;
void WritePDB(csg::PDBWriter& writer) const override;
void push_back(const T& seg) { _segments.push_back(seg); }
protected:
void AppendResult(tools::Property& prop) const override = 0;
double InteractwithQMRegion(const QMRegion& region) override = 0;
double InteractwithPolarRegion(const PolarRegion& region) override = 0;
double InteractwithStaticRegion(const StaticRegion& region) override = 0;
std::vector<T> _segments;
};
} // namespace xtp
} // namespace votca
#endif /* VOTCA_XTP_MMREGION_H */