ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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magnetostatics/solver.hpp
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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#pragma once
21
22#include "config/config.hpp"
23
24#include "actor/optional.hpp"
25#include "actor/traits.hpp"
26
27#include "Particle.hpp"
28#include "ParticleRange.hpp"
29
30#include <utils/Vector.hpp>
31
32#include <functional>
33#include <memory>
34#include <optional>
35#include <type_traits>
36
37namespace Dipoles {
38
39struct Solver {
40#ifdef DIPOLES
41 struct Implementation;
42 /// @brief Pointer-to-implementation.
43 std::unique_ptr<Implementation> impl;
44 /// @brief Whether to reinitialize the solver on observable calculation.
46
47 void sanity_checks() const;
48 double cutoff() const;
49
50 void on_observable_calc();
51 void on_dipoles_change();
52 void on_boxl_change();
57
58 void calc_pressure_long_range() const;
59 void calc_long_range_force(ParticleRange const &particles) const;
60 double calc_energy_long_range(ParticleRange const &particles) const;
61#ifdef DIPOLE_FIELD_TRACKING
62 void calc_long_range_field(ParticleRange const &particles) const;
63#endif
64 Solver();
65#else // DIPOLES
66 Solver() = default;
67#endif // DIPOLES
68
70 std::function<ParticleForce(Particle const &, Particle const &,
71 Utils::Vector3d const &, double, double)>;
73 std::function<double(Particle const &, Particle const &,
74 Utils::Vector3d const &, double, double)>;
75
76 inline std::optional<ShortRangeForceKernel> pair_force_kernel() const;
77 inline std::optional<ShortRangeEnergyKernel> pair_energy_kernel() const;
78};
79
80#ifdef DIPOLES
81Solver const &get_dipoles();
82#endif
83
84} // namespace Dipoles
Vector implementation and trait types for boost qvm interoperability.
A range of particles.
This file contains the defaults for ESPResSo.
Solver const & get_dipoles()
Definition dipoles.cpp:49
void sanity_checks() const
Definition dipoles.cpp:51
std::optional< ShortRangeForceKernel > pair_force_kernel() const
double cutoff() const
Definition dipoles.cpp:90
void on_cell_structure_change()
Definition dipoles.cpp:83
void calc_long_range_field(ParticleRange const &particles) const
Definition dipoles.cpp:213
std::unique_ptr< Implementation > impl
Pointer-to-implementation.
void calc_long_range_force(ParticleRange const &particles) const
Definition dipoles.cpp:199
double calc_energy_long_range(ParticleRange const &particles) const
Definition dipoles.cpp:205
void on_boxl_change()
Definition dipoles.cpp:64
void on_periodicity_change()
Definition dipoles.cpp:76
void calc_pressure_long_range() const
Definition dipoles.cpp:193
bool reinit_on_observable_calc
Whether to reinitialize the solver on observable calculation.
void on_observable_calc()
Definition dipoles.cpp:101
std::function< double(Particle const &, Particle const &, Utils::Vector3d const &, double, double)> ShortRangeEnergyKernel
void on_dipoles_change()
Definition dipoles.cpp:57
std::function< ParticleForce(Particle const &, Particle const &, Utils::Vector3d const &, double, double)> ShortRangeForceKernel
std::optional< ShortRangeEnergyKernel > pair_energy_kernel() const
void on_node_grid_change()
Definition dipoles.cpp:70
Force information on a particle.
Definition Particle.hpp:290
Struct holding all information for one particle.
Definition Particle.hpp:395