core/reaction_methods/ReactionEnsemble.hpp

Go to the documentation of this file.

/*
 * 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 REACTION_METHODS_REACTION_ENSEMBLE_HPP
#define REACTION_METHODS_REACTION_ENSEMBLE_HPP
 
#include "reaction_methods/ReactionAlgorithm.hpp"
 
#include <unordered_map>
 
namespace ReactionMethods {
 
/** Reaction ensemble method.
 *  Works for the reaction ensemble at constant volume and temperature. For the
 *  reaction ensemble at constant pressure, additionally employ a barostat!
 *  NOTE: a chemical reaction consists of a forward and backward reaction.
 *  Here both reactions have to be defined separately. The extent of the
 *  reaction is here chosen to be +1. If the reaction trial move for a
 *  dissociation of HA is accepted then there is one more dissociated ion
 *  pair H+ and A-. Implementation of @cite smith94c.
 */
class ReactionEnsemble : public ReactionAlgorithm {
public:
  ReactionEnsemble(
      boost::mpi::communicator const &comm, int seed, double kT,
      double exclusion_radius,
      const std::unordered_map<int, double> &exclusion_radius_per_type)
      : ReactionAlgorithm(comm, seed, kT, exclusion_radius,
                          exclusion_radius_per_type) {}
  ReactionEnsemble( {…}
};
class ReactionEnsemble : public ReactionAlgorithm {…};
 
} // namespace ReactionMethods
#endif