electrostatics/solver.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 <config/config.hpp>
 
#include "actor/optional.hpp"
#include "actor/traits.hpp"
 
#include "Particle.hpp"
#include "ParticleRange.hpp"
 
#include <utils/Vector.hpp>
 
#include <functional>
#include <memory>
#include <optional>
#include <type_traits>
 
namespace Coulomb {
 
struct Solver {
#ifdef ESPRESSO_ELECTROSTATICS
  struct Implementation;
  /// @brief Pointer-to-implementation.
  std::unique_ptr<Implementation> impl;
  /// @brief Whether to reinitialize the solver on observable calculation.
  bool reinit_on_observable_calc;
 
  Utils::Vector9d
  calc_pressure_long_range(ParticleRange const &particles) const;
 
  void sanity_checks() const;
  double cutoff() const;
 
  void on_observable_calc();
  void on_coulomb_change();
  void on_boxl_change();
  void on_node_grid_change();
  void on_periodicity_change();
  void on_cell_structure_change();
  void on_particle_change() { reinit_on_observable_calc = true; }
 
  void calc_long_range_force(ParticleRange const &particles) const;
  double calc_energy_long_range(ParticleRange const &particles) const;
  Solver();
#else  // ESPRESSO_ELECTROSTATICS
  Solver() = default;
  constexpr double cutoff() const { return inactive_cutoff; }
#endif // ESPRESSO_ELECTROSTATICS
 
  using ShortRangeForceKernel =
      std::function<Utils::Vector3d(double, Utils::Vector3d const &, double)>;
  using ShortRangeForceCorrectionsKernel =
      std::function<void(Utils::Vector3d const &, Utils::Vector3d const &,
                         Utils::Vector3d &, Utils::Vector3d &, double)>;
  using ShortRangePressureKernel = std::function<Utils::Matrix<double, 3, 3>(
      double, Utils::Vector3d const &, double)>;
  using ShortRangeEnergyKernel =
      std::function<double(Utils::Vector3d const &, Utils::Vector3d const &,
                           double, Utils::Vector3d const &, double)>;
 
  inline std::optional<ShortRangeForceKernel> pair_force_kernel() const;
  inline std::optional<ShortRangePressureKernel> pair_pressure_kernel() const;
  inline std::optional<ShortRangeEnergyKernel> pair_energy_kernel() const;
  inline std::optional<ShortRangeForceCorrectionsKernel>
  pair_force_elc_kernel() const;
};
 
#ifdef ESPRESSO_ELECTROSTATICS
Solver const &get_coulomb();
#endif
 
} // namespace Coulomb