ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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CoulombMMM1D.hpp
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1/*
2 * Copyright (C) 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.
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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#ifdef ELECTROSTATICS
25
26#include "Actor.hpp"
27
29
31
32#include <memory>
33#include <string>
34
35namespace ScriptInterface {
36namespace Coulomb {
37
38class CoulombMMM1D : public Actor<CoulombMMM1D, ::CoulombMMM1D> {
39
40public:
43 {"is_tuned", AutoParameter::read_only,
44 [this]() { return actor()->is_tuned(); }},
45 {"far_switch_radius", AutoParameter::read_only,
46 [this]() { return actor()->far_switch_radius; }},
47 {"maxPWerror", AutoParameter::read_only,
48 [this]() { return actor()->maxPWerror; }},
49 {"timings", AutoParameter::read_only,
50 [this]() { return actor()->tune_timings; }},
51 {"verbose", AutoParameter::read_only,
52 [this]() { return actor()->tune_verbose; }},
53 });
54 }
55
56 void do_construct(VariantMap const &params) override {
57 context()->parallel_try_catch([this, &params]() {
58 m_actor = std::make_shared<CoreActorClass>(
59 get_value<double>(params, "prefactor"),
60 get_value<double>(params, "maxPWerror"),
61 get_value<double>(params, "far_switch_radius"),
62 get_value<int>(params, "timings"),
63 get_value<bool>(params, "verbose"));
64 });
66 }
67};
68
69} // namespace Coulomb
70} // namespace ScriptInterface
71
72#endif // ELECTROSTATICS
void add_parameters(std::vector< AutoParameter > &&params)
virtual void parallel_try_catch(std::function< void()> const &cb) const =0
Common interface for electrostatic actors.
void do_construct(VariantMap const &params) override
Context * context() const
Responsible context.
This file contains the defaults for ESPResSo.
MMM1D algorithm for long-range Coulomb interactions on the CPU.
T get_value(Variant const &v)
Extract value of specific type T from a Variant.
std::unordered_map< std::string, Variant > VariantMap
Definition Variant.hpp:69
static SteepestDescentParameters params
Currently active steepest descent instance.
static constexpr const ReadOnly read_only