Dimer.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 "LowestEigenmode.h"
#include "Matter.h"
#include "Parameters.h"
#include "Potential.h"
 
namespace eonc {

class Dimer : public LowestEigenmode {
public:
  Dimer(std::shared_ptr<Matter> matter, const Parameters &params,
        std::shared_ptr<Potential> pot);
  ~Dimer() = default;
 
  void compute(std::shared_ptr<Matter> matter, AtomMatrix initialDirection);
  [[nodiscard]] double getEigenvalue();
  [[nodiscard]] AtomMatrix getEigenvector();
 
private:
  eonc::log::FileScoped log{"dimer", "dimer.log"};
  std::shared_ptr<Matter> matterCenter;
  std::shared_ptr<Matter> matterDimer;
  AtomMatrix direction;
  AtomMatrix rotationalPlane;
  double eigenvalue{0.0};
  long nAtoms{0};

  void determineRotationalPlane(const AtomMatrix &rotationalForce,
                                AtomMatrix &rotationalForceOld,
                                const AtomMatrix &rotationalPlaneOld,
                                double &lengthRotationalForceOld);

  void rotate(double rotationAngle);

  double calcRotationalForceReturnCurvature(AtomMatrix &rotationalForce);
};
 
} // namespace eonc
 
using eonc::Dimer;