Dipoles.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/>.
 */
 
#ifndef ESPRESSO_SRC_SCAFACOS_DIPOLES_HPP
#define ESPRESSO_SRC_SCAFACOS_DIPOLES_HPP
 
#include "scafacos/Scafacos.hpp"
 
#include <fcs.h>
 
#include <mpi.h>
 
#include <string>
#include <vector>
 
#ifdef FCS_ENABLE_DIPOLES
 
namespace Scafacos {
 
/** @brief Abstraction of a dipolar method from the ScaFaCoS library. */
struct Dipoles : public Scafacos {
  Dipoles(MPI_Comm comm, std::string method, std::string parameters);
 
  /** @brief Set box geometry and number of particles. */
  void set_runtime_parameters(double const *box_l, int const *periodicity,
                              int total_particles);
 
  /** @brief Calculate the fields and potentials for dipoles. */
  void run(std::vector<double> &dipoles, std::vector<double> &positions,
           std::vector<double> &fields, std::vector<double> &potentials);
};
 
} // namespace Scafacos
 
#endif // FCS_ENABLE_DIPOLES
 
#endif