ProcessSearchJob.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 "MinModeSaddleSearch.h"
#include "Parameters.h"
 
namespace eonc {


 
class ProcessSearchJob : public Job {
public:

  ProcessSearchJob(std::unique_ptr<Parameters> parameters, Runtime &rt)
      : Job(std::move(parameters), rt),
        fCallsSaddle{0},
        fCallsMin{0},
        fCallsPrefactors{0} {}
  ProcessSearchJob(std::shared_ptr<Potential> potPassed,
                   const Parameters &parameters)
      : Job(std::move(potPassed), parameters),
        fCallsSaddle{0},
        fCallsMin{0},
        fCallsPrefactors{0} {}

  ~ProcessSearchJob() = default;
  std::vector<std::string> run(void) override;
  std::shared_ptr<Matter> runFromMatter(std::shared_ptr<Matter> seed);
 
  std::shared_ptr<Matter> getInitial() const { return initial; }
  std::shared_ptr<Matter> getSaddle() const { return saddle; }
  std::shared_ptr<Matter> getMin1() const { return min1; }
  std::shared_ptr<Matter> getMin2() const { return min2; }
  double prefactorForward() const { return prefactorsValues[0]; }
  double prefactorReverse() const { return prefactorsValues[1]; }
  double barrierForward() const { return barriersValues[0]; }
  double barrierReverse() const { return barriersValues[1]; }
 
private:
  eonc::log::Scoped log;
  std::shared_ptr<Matter> runPrepared();
  int doProcessSearch(void);
  void printEndState(int status);
  void saveData(int status);

  std::vector<std::string> returnFiles;


  std::unique_ptr<SaddleSearchMethod> saddleSearch;
  std::shared_ptr<Matter> initial;
  std::shared_ptr<Matter> saddle;
  std::shared_ptr<Matter> displacement;
  std::shared_ptr<Matter> min1;
  std::shared_ptr<Matter> min2;

  double barriersValues[2]{0.0, 0.0};
  double prefactorsValues[2]{0.0, 0.0};

  size_t fCallsSaddle{0};
  size_t fCallsMin{0};
  size_t fCallsPrefactors{0};
};
 
} // namespace eonc