ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
Loading...
Searching...
No Matches
core/constraints/Constraint.hpp
Go to the documentation of this file.
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#pragma once
21
22#include "Observable_stat.hpp"
23
24#include <utils/Vector.hpp>
25
26struct Particle;
27struct ParticleForce;
28
29namespace Constraints {
31public:
32 /**
33 * @brief Add constraint energy for particle to the energy observable.
34 *
35 * @param[in] p The particle to add the energy for.
36 * @param[in] folded_pos Folded position of the particle.
37 * @param[in] time The time at which the energy should be calculated.
38 * @param[out] energy Energy observable to add this constraint's energy to.
39 */
40 virtual void add_energy(const Particle &p, const Utils::Vector3d &folded_pos,
41 double time, Observable_stat &energy) const = 0;
42
43 /**
44 * @brief Calculate the force of the constraint on a particle.
45 *
46 * @param[in] p The particle to calculate the force for.
47 * @param[in] folded_pos Folded position of the particle.
48 * @param[in] time The time at which the force should be calculated.
49 * @return The force on the particle.
50 */
51 virtual ParticleForce
52 force(const Particle &p, const Utils::Vector3d &folded_pos, double time) = 0;
53
54 /**
55 * @brief Check if constraints if compatible with box size.
56 */
57 virtual bool fits_in_box(Utils::Vector3d const &box) const = 0;
58
59 virtual void reset_force() {}
60
61 virtual ~Constraint() = default;
62};
63} // namespace Constraints
Vector implementation and trait types for boost qvm interoperability.
virtual bool fits_in_box(Utils::Vector3d const &box) const =0
Check if constraints if compatible with box size.
virtual void add_energy(const Particle &p, const Utils::Vector3d &folded_pos, double time, Observable_stat &energy) const =0
Add constraint energy for particle to the energy observable.
virtual ParticleForce force(const Particle &p, const Utils::Vector3d &folded_pos, double time)=0
Calculate the force of the constraint on a particle.
virtual ~Constraint()=default
Observable for the pressure and energy.
Force information on a particle.
Definition Particle.hpp:290
Struct holding all information for one particle.
Definition Particle.hpp:395