ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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hertzian.hpp
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1/*
2 * Copyright (C) 2010-2022 The ESPResSo project
3 * Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
4 * Max-Planck-Institute for Polymer Research, Theory Group
5 *
6 * This file is part of ESPResSo.
7 *
8 * ESPResSo is free software: you can redistribute it and/or modify
9 * it under the terms of the GNU General Public License as published by
10 * the Free Software Foundation, either version 3 of the License, or
11 * (at your option) any later version.
12 *
13 * ESPResSo is distributed in the hope that it will be useful,
14 * but WITHOUT ANY WARRANTY; without even the implied warranty of
15 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
16 * GNU General Public License for more details.
17 *
18 * You should have received a copy of the GNU General Public License
19 * along with this program. If not, see <http://www.gnu.org/licenses/>.
20 */
21#ifndef HERTZIAN_H
22#define HERTZIAN_H
23
24/** \file
25 * Routines to calculate the Hertzian potential between particle pairs.
26 *
27 * Implementation in \ref hertzian.cpp.
28 */
29
30#include "config/config.hpp"
31
33
34#include <cmath>
35
36#ifdef HERTZIAN
37
38/** Calculate Hertzian force factor */
39inline double hertzian_pair_force_factor(IA_parameters const &ia_params,
40 double dist) {
41 if (dist < ia_params.hertzian.sig) {
42 return 5. / 2. * ia_params.hertzian.eps / ia_params.hertzian.sig *
43 pow(1 - dist / ia_params.hertzian.sig, 3. / 2.) / dist;
44 }
45 return 0.0;
46}
47
48/** Calculate Hertzian energy */
49inline double hertzian_pair_energy(IA_parameters const &ia_params,
50 double dist) {
51 if (dist < ia_params.hertzian.sig) {
52 return ia_params.hertzian.eps *
53 pow(1 - dist / ia_params.hertzian.sig, 5. / 2.);
54 }
55 return 0.0;
56}
57
58#endif /* ifdef HERTZIAN */
59#endif
This file contains the defaults for ESPResSo.
double hertzian_pair_force_factor(IA_parameters const &ia_params, double dist)
Calculate Hertzian force factor.
Definition hertzian.hpp:39
double hertzian_pair_energy(IA_parameters const &ia_params, double dist)
Calculate Hertzian energy.
Definition hertzian.hpp:49
Various procedures concerning interactions between particles.
Parameters for non-bonded interactions.
Hertzian_Parameters hertzian