BasinHoppingJob.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#include "EonLogger.h"
#include "Job.h"
#include "Matter.h"
#include "Parameters.h"
 
namespace eonc {
 
class BasinHoppingDisplaceAccess;
 
class BasinHoppingJob : public Job {
public:
  BasinHoppingJob(std::unique_ptr<Parameters> parameters, Runtime &rt)
      : Job(std::move(parameters), rt),
        current{std::make_shared<Matter>(pot, params)},
        trial{std::make_shared<Matter>(pot, params)}, fcalls{0} {}
  ~BasinHoppingJob(void) = default;
 
  std::vector<std::string> run(void) override;
  static double metropolisProbability(double de, double kB, double temperature);
 
private:
  friend class BasinHoppingDisplaceAccess;
  VectorXd calculateDistanceFromCenter(Matter *matter);
  AtomMatrix displaceRandom(double maxDisplacement);
  void randomSwap(Matter *matter);
  std::shared_ptr<Matter> current;
  std::shared_ptr<Matter> trial; // initial configuration
  std::vector<long> getElements(Matter *matter);
  friend struct BasinHoppingElementsTest;
  std::vector<std::string> returnFiles;
  int jump_count{0}; // count of jump moves
  int disp_count{0}; // count of displacement moves
  int swap_count{0}; // count of swap moves
  int fcalls{0};
 
  std::vector<std::shared_ptr<Matter>> uniqueStructures;
  std::vector<double> uniqueEnergies;
  eonc::log::Scoped log;
};
 
} // namespace eonc