SaddleSearchJob.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 "HelperFunctions.h"
#include "Job.h"
#include "Matter.h"
#include "MinModeSaddleSearch.h"
#include "Parameters.h"
#include "SaddleSearchMethod.h"
 
namespace eonc {


 
class SaddleSearchJob : public Job {
public:

  SaddleSearchJob(std::unique_ptr<Parameters> parameters, Runtime &rt)
      : Job(std::move(parameters), rt),
        fCallsSaddle{0} {}

  ~SaddleSearchJob(void) = default;
  std::vector<std::string> run(void) override;
  std::shared_ptr<Matter> runFromMatter(std::shared_ptr<Matter> seed);
 
private:
  std::shared_ptr<Matter> runPrepared(const AtomMatrix &mode);
  int doSaddleSearch();
  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;

  int fCallsSaddle;
 
  eonc::log::Scoped log;
};
 
} // namespace eonc