ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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core/nonbonded_interactions/gaussian.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 GAUSSIAN_H
22#define GAUSSIAN_H
23
24/** \file
25 * Routines to calculate the Gaussian potential between particle pairs.
26 *
27 * Implementation in \ref gaussian.cpp.
28 */
29
30#include "config/config.hpp"
31
33
34#include <utils/math/sqr.hpp>
35
36#include <cmath>
37
38#ifdef GAUSSIAN
39
40/** Calculate Gaussian force factor */
41inline double gaussian_pair_force_factor(IA_parameters const &ia_params,
42 double dist) {
43 if (dist < ia_params.gaussian.cut) {
44 return ia_params.gaussian.eps / pow(ia_params.gaussian.sig, 2) *
45 exp(-0.5 * Utils::sqr(dist / ia_params.gaussian.sig));
46 }
47 return 0.0;
48}
49
50/** Calculate Gaussian energy */
51inline double gaussian_pair_energy(IA_parameters const &ia_params,
52 double dist) {
53 if (dist < ia_params.gaussian.cut) {
54 return ia_params.gaussian.eps *
55 exp(-0.5 * Utils::sqr(dist / ia_params.gaussian.sig));
56 }
57 return 0.0;
58}
59
60#endif /* ifdef GAUSSIAN */
61#endif
This file contains the defaults for ESPResSo.
double gaussian_pair_force_factor(IA_parameters const &ia_params, double dist)
Calculate Gaussian force factor.
double gaussian_pair_energy(IA_parameters const &ia_params, double dist)
Calculate Gaussian energy.
DEVICE_QUALIFIER constexpr T sqr(T x)
Calculates the SQuaRe of x.
Definition sqr.hpp:28
Various procedures concerning interactions between particles.
Parameters for non-bonded interactions.
Gaussian_Parameters gaussian