NEBZoom.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 "Matter.h"
#include "Parameters.h"
 
#include <cstddef>
#include <memory>
#include <vector>
 
namespace eonc::neb::zoom {

struct Window {
  std::size_t lo{0};
  std::size_t hi{0};
  bool valid{false};
};

Window selectWindow(const std::vector<double> &energy,
                    std::size_t climbingImage,
                    const neb_options_t::zoom_options_t &cfg);

bool redistributePath(std::vector<std::shared_ptr<Matter>> &path, Window window,
                      neb_options_t::zoom_options_t::Interpolation how);
 
} // namespace eonc::neb::zoom