ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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core/reaction_methods/ReactionEnsemble.hpp
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1/*
2 * Copyright (C) 2010-2022 The ESPResSo project
3 *
4 * This file is part of ESPResSo.
5 *
6 * ESPResSo is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
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13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
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18 */
19#ifndef REACTION_METHODS_REACTION_ENSEMBLE_HPP
20#define REACTION_METHODS_REACTION_ENSEMBLE_HPP
21
22#include "reaction_methods/ReactionAlgorithm.hpp"
23
24#include <unordered_map>
25
26namespace ReactionMethods {
27
28/** Reaction ensemble method.
29 * Works for the reaction ensemble at constant volume and temperature. For the
30 * reaction ensemble at constant pressure, additionally employ a barostat!
31 * NOTE: a chemical reaction consists of a forward and backward reaction.
32 * Here both reactions have to be defined separately. The extent of the
33 * reaction is here chosen to be +1. If the reaction trial move for a
34 * dissociation of HA is accepted then there is one more dissociated ion
35 * pair H+ and A-. Implementation of @cite smith94c.
36 */
38public:
40 boost::mpi::communicator const &comm, int seed, double kT,
41 double exclusion_radius,
42 const std::unordered_map<int, double> &exclusion_radius_per_type)
43 : ReactionAlgorithm(comm, seed, kT, exclusion_radius,
45};
46
47} // namespace ReactionMethods
48#endif
ReactionEnsemble(boost::mpi::communicator const &comm, int seed, double kT, double exclusion_radius, const std::unordered_map< int, double > &exclusion_radius_per_type)