ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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utils.cpp
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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.
10 *
11 * ESPResSo is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 */
19
20#include "reaction_methods/SingleReaction.hpp"
21
23
24#include <cmath>
25#include <unordered_map>
26
27namespace ReactionMethods {
28
30 auto value = 1.;
31 if (nu_i) {
32 if (nu_i > 0) {
33 for (int i = 1; i <= nu_i; i++) {
34 value *= static_cast<double>(Ni0 + i);
35 }
36 value = 1. / value;
37 } else {
38 for (int i = 0; i < -nu_i; i++) {
39 value *= static_cast<double>(Ni0 - i);
40 }
41 }
42 }
43 return value;
44}
45
47 SingleReaction const &reaction,
48 std::unordered_map<int, int> const &particle_numbers) {
49 auto value = 1.;
50 // factorial contribution of reactants
51 for (int i = 0; i < reaction.reactant_types.size(); i++) {
52 auto const nu_i = -1 * reaction.reactant_coefficients[i];
53 auto const N_i0 = particle_numbers.at(reaction.reactant_types[i]);
55 }
56 // factorial contribution of products
57 for (int i = 0; i < reaction.product_types.size(); i++) {
58 auto const nu_i = reaction.product_coefficients[i];
59 auto const N_i0 = particle_numbers.at(reaction.product_types[i]);
61 }
62 return value;
63}
64
66 SingleReaction const &reaction,
67 std::unordered_map<int, int> const &particle_numbers) {
68 auto value = 1.;
69 // factorial contribution of reactants
70 {
71 auto const nu_i = -1 * reaction.reactant_coefficients[0];
72 auto const N_i0 = particle_numbers.at(reaction.reactant_types[0]);
74 }
75 // factorial contribution of products
76 {
77 auto const nu_i = reaction.product_coefficients[0];
78 auto const N_i0 = particle_numbers.at(reaction.product_types[0]);
80 }
81 return value;
82}
83
84} // namespace ReactionMethods
double calculate_factorial_expression(SingleReaction const &reaction, std::unordered_map< int, int > const &particle_numbers)
Calculates the whole product of factorial expressions which occur in the reaction ensemble acceptance...
Definition utils.cpp:46
double factorial_Ni0_divided_by_factorial_Ni0_plus_nu_i(int Ni0, int nu_i)
Calculates the factorial expression which occurs in the reaction ensemble acceptance probability.
Definition utils.cpp:29
double calculate_factorial_expression_cpH(SingleReaction const &reaction, std::unordered_map< int, int > const &particle_numbers)
Calculates the factorial expression which occurs in the constant pH method with symmetric proposal pr...
Definition utils.cpp:65