region.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_REGION_H
#define VOTCA_XTP_REGION_H
 
// Standard includes
#include <iostream>
 
// VOTCA includes
#include <votca/csg/pdbwriter.h>
 
// Local VOTCA includes
#include "checkpoint.h"
#include "logger.h"

 
namespace votca {
namespace xtp {
 
class QMRegion;
class PolarRegion;
class StaticRegion;
class EwaldRegion;
 
class Region {
 
 public:
  Region(Index id, Logger& log) : id_(id), log_(log) {};
  virtual ~Region() = default;
 
  virtual void WriteToCpt(CheckpointWriter& w) const = 0;
 
  virtual void ReadFromCpt(CheckpointReader& r) = 0;
 
  virtual void Initialize(const tools::Property& prop) = 0;
 
  virtual bool Converged() const = 0;
 
  virtual void Evaluate(std::vector<std::unique_ptr<Region> >& regions) = 0;
 
  virtual Index size() const = 0;
 
  virtual std::string identify() const = 0;
 
  virtual void WritePDB(csg::PDBWriter& writer) const = 0;
 
  virtual void Reset() = 0;
 
  virtual double charge() const = 0;
 
  bool Successful() const { return info_; }
 
  std::string ErrorMsg() const { return errormsg_; }
 
  void AddResults(tools::Property& prop) const;
 
  Index getId() const { return id_; }
 
  virtual double Etotal() const = 0;
 
  friend std::ostream& operator<<(std::ostream& out, const Region& region) {
    out << "Id: " << region.getId() << " type: " << region.identify()
        << " size: " << region.size() << " charge[e]= " << region.charge();
    return out;
  }
 
 protected:
  bool info_ = true;
  std::string errormsg_ = "";
  std::vector<double> ApplyInfluenceOfOtherRegions(
      std::vector<std::unique_ptr<Region> >& regions);
  virtual void AppendResult(tools::Property& prop) const = 0;
  virtual double InteractwithQMRegion(const QMRegion& region) = 0;
  virtual double InteractwithPolarRegion(const PolarRegion& region) = 0;
  virtual double InteractwithStaticRegion(const StaticRegion& region) = 0;
  // The periodic Ewald background. Unlike the three above, the
  // relationship is one-way: EwaldRegion is frozen, so its own
  // Interactwith* overrides all return 0.0, while every other region
  // implements this to receive the background's field.
  virtual double InteractwithEwaldRegion(const EwaldRegion& region) = 0;
 
  Index id_ = -1;
  Logger& log_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_REGION_H