mmregion.h

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/*
 *            Copyright 2009-2020 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
 
// Local VOTCA includes
#include "classicalsegment.h"
#include "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;
 
  using SegmentType = T;
 
  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