NEBProjection.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 "Eigen.h"
#include "NEBSpringForce.h"
#include "Parameters.h"
#include <variant>
 
namespace eonc::neb {

struct ImageForceData {
  const AtomMatrix &force;
  const AtomMatrix &tangent;
  const SpringResult &springResult;
  long nFreeAtoms;
  long nAtoms;
};

struct PlainEB {
  AtomMatrix project(const ImageForceData &d) const;
};

struct NEB_Projection {
  AtomMatrix project(const ImageForceData &d) const;
};

struct DNEB_Projection {
  bool use_switching{false};
  AtomMatrix project(const ImageForceData &d) const;
};
 
using ProjectionStrategy =
    std::variant<PlainEB, NEB_Projection, DNEB_Projection>;

ProjectionStrategy buildProjectionStrategy(const Parameters &params);

AtomMatrix computeDNEBComponent(const AtomMatrix &forceSpring,
                                const AtomMatrix &tangent,
                                const AtomMatrix &forcePerp, bool useSwitching);
 
} // namespace eonc::neb