electrostatics/actor.hpp

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/*
 * Copyright (C) 2022-2023 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 "config/config.hpp"
 
#ifdef ESPRESSO_ELECTROSTATICS
 
#include "system/Leaf.hpp"
 
#include <stdexcept>
 
namespace Coulomb {
 
/** @brief Check if the system is charge-neutral. */
void check_charge_neutrality(System::System const &system,
                             double relative_tolerance);
 
template <typename Class> class Actor : public System::Leaf<Actor<Class>> {
private:
  Actor() = default;
  friend Class;
 
public:
  static auto constexpr charge_neutrality_tolerance_default = 2e-12;
  /**
   * @brief Electrostatics prefactor.
   */
  double prefactor = 0.;
  /**
   * @brief Relative tolerance for the charge excess during neutrality checks.
   * To deactivate neutrality checks, set this value to -1.
   */
  double charge_neutrality_tolerance = charge_neutrality_tolerance_default;
 
  void set_prefactor(double new_prefactor) {
    if (new_prefactor <= 0.) {
      throw std::domain_error("Parameter 'prefactor' must be > 0");
    }
    prefactor = new_prefactor;
  }
 
  void sanity_checks_charge_neutrality() const {
    if (charge_neutrality_tolerance != -1.) {
      check_charge_neutrality(System::Leaf<Actor<Class>>::get_system(),
                              charge_neutrality_tolerance);
    }
  }
};
 
} // namespace Coulomb
 
#endif // ESPRESSO_ELECTROSTATICS