ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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CoulombP3M.hpp
Go to the documentation of this file.
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/*
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* Copyright (C) 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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#ifdef P3M
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#include "
Actor.hpp
"
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#include "
core/electrostatics/p3m.hpp
"
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#include "
core/electrostatics/p3m.impl.hpp
"
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#include "
core/p3m/FFTBackendLegacy.hpp
"
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#include "
core/p3m/FFTBuffersLegacy.hpp
"
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#include "
script_interface/get_value.hpp
"
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#include <memory>
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#include <stdexcept>
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#include <string>
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#include <utility>
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#ifdef FFTW3_H
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#error "The FFTW3 library shouldn't be visible in this translation unit"
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#endif
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namespace
ScriptInterface
{
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namespace
Coulomb
{
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template
<Arch Architecture>
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class
CoulombP3M
:
public
Actor
<CoulombP3M<Architecture>, ::CoulombP3M> {
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int
m_tune_timings;
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bool
m_tune;
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bool
m_tune_verbose;
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bool
m_check_complex_residuals;
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bool
m_single_precision;
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public
:
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using
Base
=
Actor<CoulombP3M<Architecture>
,
::CoulombP3M
>;
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using
Base::actor
;
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using
Base::add_parameters
;
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using
Base::context
;
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protected
:
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using
Base::m_actor
;
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using
Base::set_charge_neutrality_tolerance
;
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public
:
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CoulombP3M
() {
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add_parameters
({
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{
"single_precision"
,
AutoParameter::read_only
,
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[
this
]() {
return
not
actor
()->is_double_precision(); }},
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{
"alpha_L"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.alpha_L; }},
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{
"r_cut_iL"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.r_cut_iL; }},
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{
"mesh"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.mesh; }},
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{
"mesh_off"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.mesh_off; }},
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{
"cao"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.cao; }},
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{
"accuracy"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.accuracy; }},
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{
"epsilon"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.epsilon; }},
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{
"a"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.a; }},
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{
"alpha"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.alpha; }},
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{
"r_cut"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->p3m_params.r_cut; }},
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{
"is_tuned"
,
AutoParameter::read_only
,
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[
this
]() {
return
actor
()->is_tuned(); }},
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{
"verbose"
,
AutoParameter::read_only
,
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[
this
]() {
return
m_tune_verbose; }},
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{
"timings"
,
AutoParameter::read_only
,
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[
this
]() {
return
m_tune_timings; }},
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{
"tune"
,
AutoParameter::read_only
, [
this
]() {
return
m_tune; }},
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{
"check_complex_residuals"
,
AutoParameter::read_only
,
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[
this
]() {
return
m_check_complex_residuals; }},
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});
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}
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void
do_construct
(
VariantMap
const
&
params
)
override
{
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m_tune =
get_value<bool>
(
params
,
"tune"
);
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m_tune_timings =
get_value<int>
(
params
,
"timings"
);
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m_tune_verbose =
get_value<bool>
(
params
,
"verbose"
);
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m_check_complex_residuals =
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get_value<bool>
(
params
,
"check_complex_residuals"
);
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auto
const
single_precision
=
get_value<bool>
(
params
,
"single_precision"
);
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context
()->
parallel_try_catch
([&]() {
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if
(
Architecture
==
Arch::GPU
and
not
single_precision
) {
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throw
std::invalid_argument(
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"P3M GPU only implemented in single-precision mode"
);
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}
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auto
p3m =
P3MParameters
{!
get_value_or<bool>
(
params
,
"is_tuned"
, !m_tune),
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get_value<double>
(
params
,
"epsilon"
),
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get_value<double>
(
params
,
"r_cut"
),
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get_value<Utils::Vector3i>
(
params
,
"mesh"
),
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get_value<Utils::Vector3d>
(
params
,
"mesh_off"
),
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get_value<int>
(
params
,
"cao"
),
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get_value<double>
(
params
,
"alpha"
),
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get_value<double>
(
params
,
"accuracy"
)};
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make_handle(
single_precision
, std::move(p3m),
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get_value<double>
(
params
,
"prefactor"
), m_tune_timings,
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m_tune_verbose, m_check_complex_residuals);
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});
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set_charge_neutrality_tolerance
(
params
);
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}
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private
:
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template
<
typename
FloatType,
class
...
Args
>
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void
make_handle_impl(
Args
&&...
args
) {
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m_actor
=
new_p3m_handle
<FloatType,
Architecture
,
FFTBackendLegacy
,
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FFTBuffersLegacy
>(std::forward<Args>(
args
)...);
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}
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template
<
class
...
Args
>
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void
make_handle(
bool
single_precision
,
Args
&&...
args
) {
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if
(
single_precision
) {
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make_handle_impl<
float
,
Args
...>(std::forward<Args>(
args
)...);
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}
else
{
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make_handle_impl<
double
,
Args
...>(std::forward<Args>(
args
)...);
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}
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}
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};
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}
// namespace Coulomb
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}
// namespace ScriptInterface
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#endif
// P3M
FFTBackendLegacy.hpp
FFTBuffersLegacy.hpp
FFTBackendLegacy
Historic FFT backend based on FFTW3.
Definition
FFTBackendLegacy.hpp:45
FFTBuffersLegacy
Buffers for FFTBackendLegacy.
Definition
FFTBuffersLegacy.hpp:39
ScriptInterface::AutoParameters::add_parameters
void add_parameters(std::vector< AutoParameter > &¶ms)
Definition
AutoParameters.hpp:115
ScriptInterface::Context::parallel_try_catch
virtual void parallel_try_catch(std::function< void()> const &cb) const =0
ScriptInterface::Coulomb::Actor
Common interface for electrostatic actors.
Definition
electrostatics/Actor.hpp:45
ScriptInterface::Coulomb::Actor< CoulombP3M< Architecture >, ::CoulombP3M >::m_actor
std::shared_ptr< CoreActorClass > m_actor
Definition
electrostatics/Actor.hpp:55
ScriptInterface::Coulomb::Actor< CoulombP3M< Architecture >, ::CoulombP3M >::actor
std::shared_ptr< CoreActorClass > actor()
Definition
electrostatics/Actor.hpp:67
ScriptInterface::Coulomb::Actor< CoulombP3M< Architecture >, ::CoulombP3M >::set_charge_neutrality_tolerance
void set_charge_neutrality_tolerance(VariantMap const ¶ms)
Definition
electrostatics/Actor.hpp:71
ScriptInterface::Coulomb::CoulombP3M
Definition
CoulombP3M.hpp:48
ScriptInterface::Coulomb::CoulombP3M::do_construct
void do_construct(VariantMap const ¶ms) override
Definition
CoulombP3M.hpp:102
ScriptInterface::Coulomb::CoulombP3M::CoulombP3M
CoulombP3M()
Definition
CoulombP3M.hpp:66
ScriptInterface::ObjectHandle::context
Context * context() const
Responsible context.
Definition
ObjectHandle.hpp:58
config.hpp
This file contains the defaults for ESPResSo.
get_value.hpp
Actor.hpp
Coulomb
Definition
electrostatics/actor.hpp:30
ScriptInterface
Definition
script_interface/accumulators/AccumulatorBase.hpp:33
ScriptInterface::get_value
T get_value(Variant const &v)
Extract value of specific type T from a Variant.
Definition
get_value.hpp:400
ScriptInterface::VariantMap
std::unordered_map< std::string, Variant > VariantMap
Definition
Variant.hpp:69
Arch::GPU
@ GPU
p3m.hpp
P3M algorithm for long-range Coulomb interaction.
p3m.impl.hpp
new_p3m_handle
std::shared_ptr< CoulombP3M > new_p3m_handle(P3MParameters &&p3m, Args &&...args)
Definition
p3m.impl.hpp:189
params
static SteepestDescentParameters params
Currently active steepest descent instance.
Definition
steepest_descent.cpp:44
CoulombP3M
P3M solver.
Definition
p3m.hpp:55
P3MParameters
Structure to hold P3M parameters and some dependent variables.
Definition
p3m/common.hpp:59
ScriptInterface::AutoParameter::read_only
static constexpr const ReadOnly read_only
Definition
AutoParameter.hpp:42
src
script_interface
electrostatics
CoulombP3M.hpp
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