core/constraints/Constraint.hpp

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/*
 * Copyright (C) 2010-2022 The ESPResSo project
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
#pragma once
 
#include "Observable_stat.hpp"
#include "Particle.hpp"
 
#include <utils/Vector.hpp>
 
struct Particle;
struct ParticleForce;
 
namespace Constraints {
class Constraint {
public:
  /**
   * @brief Add constraint energy for particle to the energy observable.
   *
   * @param[in] p The particle to add the energy for.
   * @param[in] folded_pos Folded position of the particle.
   * @param[in] time The time at which the energy should be calculated.
   * @param[out] energy Energy observable to add this constraint's energy to.
   */
  virtual void add_energy(const Particle &p, const Utils::Vector3d &folded_pos,
                          double time, Observable_stat &energy) const = 0;
 
  /**
   * @brief Calculate the force of the constraint on a particle.
   *
   * @param[in] p The particle to calculate the force for.
   * @param[in] folded_pos Folded position of the particle.
   * @param[in] time The time at which the force should be calculated.
   * @return The force on the particle.
   */
  virtual ParticleForce
  force(const Particle &p, const Utils::Vector3d &folded_pos, double time) = 0;
 
  /**
   * @brief Check if constraints if compatible with box size.
   */
  virtual bool fits_in_box(Utils::Vector3d const &box) const = 0;
 
  virtual void reset_force() {}
 
  virtual ~Constraint() = default;
};
} // namespace Constraints