ParallelReplicaJob.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 <memory>
#include <vector>
 
namespace eonc {
 
class ParallelReplicaJob : public Job {
public:
  using Job::Job;
  ~ParallelReplicaJob() = default;
  std::vector<std::string> run() override;
  std::shared_ptr<Matter> runFromMatter(std::shared_ptr<Matter> initial);
 
private:
  std::vector<std::string> returnFiles;
  std::shared_ptr<Matter> reactant;
 
  void dephase(Matter &trajectory);
  int refineTransition(const std::vector<std::shared_ptr<Matter>> &snapshots,
                       bool fake = false);
  eonc::log::Scoped log;
};
 
} // namespace eonc
 
using eonc::ParallelReplicaJob;