ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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ICCStar.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.
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#ifdef ELECTROSTATICS
25
28
29#include <utils/Vector.hpp>
30
35
36#include <memory>
37#include <stdexcept>
38#include <string>
39
40namespace ScriptInterface {
41namespace Coulomb {
42
43class ICCStar : public AutoParameters<ICCStar, System::Leaf> {
45 std::shared_ptr<CoreActorClass> m_actor;
46
47public:
51 [this]() { return actor()->icc_cfg.n_icc; }},
52 {"max_iterations", AutoParameter::read_only,
53 [this]() { return actor()->icc_cfg.max_iterations; }},
54 {"eps_out", AutoParameter::read_only,
55 [this]() { return actor()->icc_cfg.eps_out; }},
57 [this]() { return actor()->icc_cfg.areas; }},
58 {"epsilons", AutoParameter::read_only,
59 [this]() { return actor()->icc_cfg.epsilons; }},
60 {"sigmas", AutoParameter::read_only,
61 [this]() { return actor()->icc_cfg.sigmas; }},
62 {"convergence", AutoParameter::read_only,
63 [this]() { return actor()->icc_cfg.convergence; }},
64 {"normals", AutoParameter::read_only,
65 [this]() {
66 return make_vector_of_variants(actor()->icc_cfg.normals);
67 }},
68 {"ext_field", AutoParameter::read_only,
69 [this]() { return actor()->icc_cfg.ext_field; }},
70 {"relaxation", AutoParameter::read_only,
71 [this]() { return actor()->icc_cfg.relaxation; }},
72 {"citeration", AutoParameter::read_only,
73 [this]() { return actor()->icc_cfg.citeration; }},
74 {"first_id", AutoParameter::read_only,
75 [this]() { return actor()->icc_cfg.first_id; }},
76 });
77 }
78
79 void do_construct(VariantMap const &params) override {
80 auto const n_icc = get_value<int>(params, "n_icc");
81 // by default, sigmas are zeros
82 std::vector<double> sigmas{};
83 if (params.count("sigmas")) {
84 sigmas = get_value<std::vector<double>>(params, "sigmas");
85 } else if (n_icc >= 1) {
86 sigmas.resize(n_icc);
87 }
89 n_icc,
90 get_value<int>(params, "max_iterations"),
91 get_value<double>(params, "eps_out"),
93 get_value<std::vector<double>>(params, "epsilons"),
94 sigmas,
95 get_value<double>(params, "convergence"),
98 get_value<double>(params, "relaxation"),
99 0,
100 get_value<int>(params, "first_id"),
101 };
102 context()->parallel_try_catch([&]() {
103 m_actor = std::make_shared<CoreActorClass>(std::move(icc_parameters));
104 });
105 }
106
107 Variant do_call_method(std::string const &name,
108 VariantMap const &params) override {
109 if (name == "activate") {
110 context()->parallel_try_catch([&]() {
111 auto &system = get_system();
112 add_actor(context()->get_comm(), m_system.lock(),
113 system.coulomb.impl->extension, m_actor,
114 [&system]() { system.on_coulomb_change(); });
115 });
116 return {};
117 }
118 return {};
119 }
120
121 std::shared_ptr<CoreActorClass> actor() { return m_actor; }
122 std::shared_ptr<CoreActorClass const> actor() const { return m_actor; }
123};
124
125} // namespace Coulomb
126} // namespace ScriptInterface
127
128#endif // ELECTROSTATICS
ScriptInterface::Context decorates ScriptInterface::ObjectHandle objects with a context: a creation p...
Vector implementation and trait types for boost qvm interoperability.
Bind parameters in the script interface.
void add_parameters(std::vector< AutoParameter > &&params)
virtual void parallel_try_catch(std::function< void()> const &cb) const =0
std::shared_ptr< CoreActorClass > actor()
Definition ICCStar.hpp:121
void do_construct(VariantMap const &params) override
Definition ICCStar.hpp:79
Variant do_call_method(std::string const &name, VariantMap const &params) override
Definition ICCStar.hpp:107
std::shared_ptr< CoreActorClass const > actor() const
Definition ICCStar.hpp:122
boost::string_ref name() const
Context * context() const
Responsible context.
std::weak_ptr<::System::System > m_system
This file contains the defaults for ESPResSo.
ICC is a method that allows to take into account the influence of arbitrarily shaped dielectric inter...
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
auto make_vector_of_variants(std::vector< T > const &v)
Definition Variant.hpp:88
boost::make_recursive_variant< None, bool, int, std::size_t, double, std::string, ObjectRef, Utils::Vector3b, Utils::Vector3i, Utils::Vector2d, Utils::Vector3d, Utils::Vector4d, std::vector< int >, std::vector< double >, std::vector< boost::recursive_variant_ >, std::unordered_map< int, boost::recursive_variant_ >, std::unordered_map< std::string, boost::recursive_variant_ > >::type Variant
Possible types for parameters.
Definition Variant.hpp:67
void add_actor(boost::mpi::communicator const &comm, std::shared_ptr< System::System > const &system, std::optional< Variant > &active_actor, std::shared_ptr< T > const &actor, F &&on_actor_change)
static SteepestDescentParameters params
Currently active steepest descent instance.
static constexpr const ReadOnly read_only
ICC data structure.
Definition icc.hpp:61