ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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hat.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 hat_H
22#define hat_H
23
24/** \file
25 * Routines to calculate the hat potential between particle pairs.
26 *
27 * Implementation in \ref hat.cpp.
28 */
29
30#include "config/config.hpp"
31
32#ifdef HAT
33
35
36/** Calculate hat force factor */
37inline double hat_pair_force_factor(IA_parameters const &ia_params,
38 double dist) {
39 if (dist != 0. and dist < ia_params.hat.r) {
40 return ia_params.hat.Fmax * (1.0 - dist / ia_params.hat.r) / dist;
41 }
42 return 0.0;
43}
44
45/** Calculate hat energy */
46inline double hat_pair_energy(IA_parameters const &ia_params, double dist) {
47 if (dist < ia_params.hat.r) {
48 auto const r = ia_params.hat.r;
49 return ia_params.hat.Fmax * (dist - r) * ((dist + r) / (2.0 * r) - 1.0);
50 }
51 return 0.0;
52}
53
54#endif // HAT
55#endif
This file contains the defaults for ESPResSo.
double hat_pair_force_factor(IA_parameters const &ia_params, double dist)
Calculate hat force factor.
Definition hat.hpp:37
double hat_pair_energy(IA_parameters const &ia_params, double dist)
Calculate hat energy.
Definition hat.hpp:46
Various procedures concerning interactions between particles.
Parameters for non-bonded interactions.