ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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magnetostatics/solver.hpp
Go to the documentation of this file.
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/*
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* Copyright (C) 2010-2022 The ESPResSo project
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*
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* This file is part of ESPResSo.
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*
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* ESPResSo is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* ESPResSo is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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#pragma once
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#include "
config/config.hpp
"
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#include "
actor/optional.hpp
"
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#include "
actor/traits.hpp
"
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#include "
Particle.hpp
"
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#include "
ParticleRange.hpp
"
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#include <
utils/Vector.hpp
>
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#include <functional>
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#include <memory>
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#include <optional>
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#include <type_traits>
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namespace
Dipoles
{
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struct
Solver
{
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#ifdef DIPOLES
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struct
Implementation
;
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/// @brief Pointer-to-implementation.
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std::unique_ptr<Implementation>
impl
;
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/// @brief Whether to reinitialize the solver on observable calculation.
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bool
reinit_on_observable_calc
;
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void
sanity_checks
()
const
;
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double
cutoff
()
const
;
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void
on_observable_calc
();
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void
on_dipoles_change
();
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void
on_boxl_change
();
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void
on_node_grid_change
();
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void
on_periodicity_change
();
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void
on_cell_structure_change
();
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void
on_particle_change
() {
reinit_on_observable_calc
=
true
; }
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void
calc_pressure_long_range
()
const
;
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void
calc_long_range_force
(
ParticleRange
const
&particles)
const
;
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double
calc_energy_long_range
(
ParticleRange
const
&particles)
const
;
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#ifdef DIPOLE_FIELD_TRACKING
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void
calc_long_range_field
(
ParticleRange
const
&particles)
const
;
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#endif
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Solver
();
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#else
// DIPOLES
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Solver
() =
default
;
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#endif
// DIPOLES
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using
ShortRangeForceKernel
=
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std::function<
ParticleForce
(
Particle
const
&,
Particle
const
&,
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Utils::Vector3d
const
&,
double
,
double
)>;
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using
ShortRangeEnergyKernel
=
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std::function<double(
Particle
const
&,
Particle
const
&,
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Utils::Vector3d
const
&,
double
,
double
)>;
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inline
std::optional<ShortRangeForceKernel>
pair_force_kernel
()
const
;
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inline
std::optional<ShortRangeEnergyKernel>
pair_energy_kernel
()
const
;
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};
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#ifdef DIPOLES
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Solver
const
&
get_dipoles
();
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#endif
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}
// namespace Dipoles
ParticleRange.hpp
Particle.hpp
Vector.hpp
Vector implementation and trait types for boost qvm interoperability.
ParticleRange
A range of particles.
Definition
ParticleRange.hpp:38
Utils::Vector
Definition
Vector.hpp:48
config.hpp
This file contains the defaults for ESPResSo.
optional.hpp
Dipoles
Definition
magnetostatics/actor.hpp:30
Dipoles::get_dipoles
Solver const & get_dipoles()
Definition
dipoles.cpp:49
Dipoles::Solver::Implementation
Definition
dipoles.hpp:59
Dipoles::Solver
Definition
magnetostatics/solver.hpp:39
Dipoles::Solver::sanity_checks
void sanity_checks() const
Definition
dipoles.cpp:51
Dipoles::Solver::pair_force_kernel
std::optional< ShortRangeForceKernel > pair_force_kernel() const
Definition
dipoles_inline.hpp:100
Dipoles::Solver::cutoff
double cutoff() const
Definition
dipoles.cpp:90
Dipoles::Solver::on_cell_structure_change
void on_cell_structure_change()
Definition
dipoles.cpp:83
Dipoles::Solver::on_particle_change
void on_particle_change()
Definition
magnetostatics/solver.hpp:56
Dipoles::Solver::calc_long_range_field
void calc_long_range_field(ParticleRange const &particles) const
Definition
dipoles.cpp:213
Dipoles::Solver::impl
std::unique_ptr< Implementation > impl
Pointer-to-implementation.
Definition
magnetostatics/solver.hpp:43
Dipoles::Solver::calc_long_range_force
void calc_long_range_force(ParticleRange const &particles) const
Definition
dipoles.cpp:199
Dipoles::Solver::calc_energy_long_range
double calc_energy_long_range(ParticleRange const &particles) const
Definition
dipoles.cpp:205
Dipoles::Solver::on_boxl_change
void on_boxl_change()
Definition
dipoles.cpp:64
Dipoles::Solver::on_periodicity_change
void on_periodicity_change()
Definition
dipoles.cpp:76
Dipoles::Solver::calc_pressure_long_range
void calc_pressure_long_range() const
Definition
dipoles.cpp:193
Dipoles::Solver::reinit_on_observable_calc
bool reinit_on_observable_calc
Whether to reinitialize the solver on observable calculation.
Definition
magnetostatics/solver.hpp:45
Dipoles::Solver::on_observable_calc
void on_observable_calc()
Definition
dipoles.cpp:101
Dipoles::Solver::ShortRangeEnergyKernel
std::function< double(Particle const &, Particle const &, Utils::Vector3d const &, double, double)> ShortRangeEnergyKernel
Definition
magnetostatics/solver.hpp:74
Dipoles::Solver::on_dipoles_change
void on_dipoles_change()
Definition
dipoles.cpp:57
Dipoles::Solver::ShortRangeForceKernel
std::function< ParticleForce(Particle const &, Particle const &, Utils::Vector3d const &, double, double)> ShortRangeForceKernel
Definition
magnetostatics/solver.hpp:71
Dipoles::Solver::pair_energy_kernel
std::optional< ShortRangeEnergyKernel > pair_energy_kernel() const
Definition
dipoles_inline.hpp:111
Dipoles::Solver::on_node_grid_change
void on_node_grid_change()
Definition
dipoles.cpp:70
Dipoles::Solver::Solver
Solver()
Definition
dipoles.cpp:44
ParticleForce
Force information on a particle.
Definition
Particle.hpp:290
Particle
Struct holding all information for one particle.
Definition
Particle.hpp:395
traits.hpp
src
core
magnetostatics
solver.hpp
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