GlobalOptimizationJob.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"
 
#include <fstream>
#include <memory>
 
namespace eonc {
 
class GlobalOptimizationJob : public Job {
public:
  GlobalOptimizationJob(std::unique_ptr<Parameters> parameters)
      : Job(std::move(parameters)),
        nlmin{0},
        ediff{1.E-1},
        ekin{5.E-2},
        beta1{params.global_optimization_options.beta},
        beta2{params.global_optimization_options.beta},
        beta3{1. / params.global_optimization_options.beta},
        alpha1{1. / params.global_optimization_options.alpha},
        alpha2{params.global_optimization_options.alpha},
        mdmin{params.global_optimization_options.mdmin},
        fcallsMove{0},
        firstStep{true},
        fcallsRelax{0},
        monfile{"monitoring.dat"},
        earrfile{"earr.dat"} {}
  ~GlobalOptimizationJob(void) = default;
  void hoppingStep(long, Matter &, Matter &);
  void decisionStep(Matter &, Matter &);
  void report(Matter &);
  void acceptRejectNPEW(Matter &, Matter &);
  void acceptRejectBoltzmann(Matter &, Matter &);
  void analyze(Matter &, Matter &);
  void examineEscape(Matter &, Matter &);
  void applyMoveFeedbackMD(void);
  void applyDecisionFeedback(void);
  void mdescape(Matter &);
  void randomMove(Matter &);
  void insert(Matter &);
  size_t hunt(double);
  void velopt(Matter &);
  std::vector<std::string> run(void);
  double beta1;
  double beta2;
  double beta3;
  double alpha1;
  double alpha2;
  long mdmin;
 
private:
  size_t nlmin;
  long fcallsMove;
  long fcallsRelax;
  double ediff;
  double ekin;
  bool firstStep;
  std::vector<double> earr;
  std::string escapeResult;
  // std::string moveFeedbackMethod;
  // std::string decisionMethod;
  std::string decisionResult;
  std::string hoppingResult;
  std::ofstream monfile;
  std::ofstream earrfile;
  eonc::log::Scoped log;
};
 
} // namespace eonc
 
using eonc::GlobalOptimizationJob;