ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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core/reaction_methods/ReactionEnsemble.hpp
Go to the documentation of this file.
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/*
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* Copyright (C) 2010-2022 The ESPResSo project
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*
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* This file is part of ESPResSo.
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*
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* ESPResSo is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* ESPResSo is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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#ifndef REACTION_METHODS_REACTION_ENSEMBLE_HPP
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#define REACTION_METHODS_REACTION_ENSEMBLE_HPP
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#include "reaction_methods/ReactionAlgorithm.hpp"
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#include <unordered_map>
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namespace
ReactionMethods
{
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/** Reaction ensemble method.
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* Works for the reaction ensemble at constant volume and temperature. For the
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* reaction ensemble at constant pressure, additionally employ a barostat!
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* NOTE: a chemical reaction consists of a forward and backward reaction.
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* Here both reactions have to be defined separately. The extent of the
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* reaction is here chosen to be +1. If the reaction trial move for a
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* dissociation of HA is accepted then there is one more dissociated ion
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* pair H+ and A-. Implementation of @cite smith94c.
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*/
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class
ReactionEnsemble
:
public
ReactionAlgorithm
{
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public
:
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ReactionEnsemble
(
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boost::mpi::communicator
const
&comm,
int
seed,
double
kT
,
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double
exclusion_radius,
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const
std::unordered_map<int, double> &
exclusion_radius_per_type
)
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:
ReactionAlgorithm
(comm, seed,
kT
, exclusion_radius,
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exclusion_radius_per_type
) {}
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};
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}
// namespace ReactionMethods
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#endif
ReactionMethods::ReactionAlgorithm
Base class for reaction ensemble methods.
Definition
core/reaction_methods/ReactionAlgorithm.hpp:48
ReactionMethods::ReactionAlgorithm::exclusion_radius_per_type
std::unordered_map< int, double > exclusion_radius_per_type
Definition
core/reaction_methods/ReactionAlgorithm.hpp:82
ReactionMethods::ReactionAlgorithm::kT
double kT
Definition
core/reaction_methods/ReactionAlgorithm.hpp:74
ReactionMethods::ReactionEnsemble
Reaction ensemble method.
Definition
core/reaction_methods/ReactionEnsemble.hpp:37
ReactionMethods::ReactionEnsemble::ReactionEnsemble
ReactionEnsemble(boost::mpi::communicator const &comm, int seed, double kT, double exclusion_radius, const std::unordered_map< int, double > &exclusion_radius_per_type)
Definition
core/reaction_methods/ReactionEnsemble.hpp:39
ReactionMethods
Definition
core/reaction_methods/ConstantpHEnsemble.hpp:26
src
core
reaction_methods
ReactionEnsemble.hpp
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