ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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LeesEdwards.hpp
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1/*
2 * Copyright (C) 2021-2022 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 "Protocol.hpp"
23
24#include "core/BoxGeometry.hpp"
27
31
32#include <memory>
33#include <stdexcept>
34
35namespace ScriptInterface {
36namespace LeesEdwards {
37
38class LeesEdwards : public AutoParameters<LeesEdwards, System::Leaf> {
39 std::shared_ptr<::LeesEdwards::LeesEdwards> m_lees_edwards;
40 std::shared_ptr<Protocol> m_protocol;
41 std::unique_ptr<VariantMap> m_params;
42
43public:
46 {{"protocol",
47 [this](Variant const &value) {
48 auto &system = get_system();
49 if (is_none(value)) {
51 auto constexpr invalid_dir = LeesEdwardsBC::invalid_dir;
52 system.lb.lebc_sanity_checks(invalid_dir, invalid_dir);
53 });
54 m_protocol = nullptr;
55 system.box_geo->set_lees_edwards_bc(LeesEdwardsBC{});
56 m_lees_edwards->unset_protocol();
57 system.on_lees_edwards_change();
58 return;
59 }
60 context()->parallel_try_catch([this]() {
61 auto constexpr invalid_dir = LeesEdwardsBC::invalid_dir;
62 auto const &lebc = get_lebc();
63 if (lebc.shear_direction == invalid_dir or
64 lebc.shear_plane_normal == invalid_dir) {
65 throw std::runtime_error(
66 "Parameters 'shear_plane_normal' and 'shear_direction' "
67 "must be initialized together with 'protocol' on first "
68 "activation via set_boundary_conditions()");
69 }
70 });
71 auto const protocol = get_value<std::shared_ptr<Protocol>>(value);
73 try {
74 set_protocol(protocol);
75 } catch (...) {
76 set_protocol(m_protocol);
77 throw;
78 }
79 });
80 },
81 [this]() {
82 if (m_protocol)
83 return make_variant(m_protocol);
84 return make_variant(none);
85 }},
86 {"shear_velocity", AutoParameter::read_only,
87 [this]() { return get_lebc().shear_velocity; }},
88 {"pos_offset", AutoParameter::read_only,
89 [this]() { return get_lebc().pos_offset; }},
90 {"shear_direction", AutoParameter::read_only,
91 [this]() { return get_shear_name(get_lebc().shear_direction); }},
92 {"shear_plane_normal", AutoParameter::read_only,
93 [this]() { return get_shear_name(get_lebc().shear_plane_normal); }}});
94 }
95
96 Variant do_call_method(std::string const &name,
97 VariantMap const &params) override {
98 if (name == "set_boundary_conditions") {
99 context()->parallel_try_catch([this, &params]() {
100 auto const variant = params.at("protocol");
101 if (is_none(variant)) {
102 do_set_parameter("protocol", variant);
103 return;
104 }
105 // check input arguments
106 auto const protocol = get_value<std::shared_ptr<Protocol>>(variant);
107 auto const shear_direction = get_shear_axis(params, "shear_direction");
108 auto const shear_plane_normal =
109 get_shear_axis(params, "shear_plane_normal");
110 if (shear_plane_normal == shear_direction) {
111 throw std::invalid_argument("Parameters 'shear_direction' and "
112 "'shear_plane_normal' must differ");
113 }
114 auto &system = get_system();
115 system.lb.lebc_sanity_checks(shear_direction, shear_plane_normal);
116 // update box geometry and cell structure
117 auto const old_shear_direction = get_lebc().shear_direction;
118 auto const old_shear_plane_normal = get_lebc().shear_plane_normal;
119 try {
120 system.box_geo->set_lees_edwards_bc(
121 LeesEdwardsBC{0., 0., shear_direction, shear_plane_normal});
122 set_protocol(protocol);
123 } catch (...) {
124 system.box_geo->set_lees_edwards_bc(LeesEdwardsBC{
126 set_protocol(m_protocol);
127 throw;
128 }
129 });
130 }
131 return {};
132 }
133
134 void do_construct(VariantMap const &params) override {
135 m_params = std::make_unique<VariantMap>(params);
136 }
137
138private:
139 unsigned int get_shear_axis(VariantMap const &params, std::string name) {
140 auto const value = get_value<std::string>(params, name);
141 if (value == "x") {
142 return 0u;
143 }
144 if (value == "y") {
145 return 1u;
146 }
147 if (value == "z") {
148 return 2u;
149 }
150 throw std::invalid_argument("Parameter '" + name + "' is invalid");
151 }
152
153 Variant get_shear_name(unsigned int axis) {
154 if (axis == 0u) {
155 return {std::string("x")};
156 }
157 if (axis == 1u) {
158 return {std::string("y")};
159 }
160 if (axis == 2u) {
161 return {std::string("z")};
162 }
163 return {none};
164 }
165
166 LeesEdwardsBC const &get_lebc() const {
167 return get_system().box_geo->lees_edwards_bc();
168 }
169
171 m_lees_edwards = system.lees_edwards;
172 auto const &params = *m_params;
173 if (not params.empty()) {
174 do_call_method("set_boundary_conditions", params);
175 }
176 m_params.reset();
177 }
178
179 void set_protocol(std::shared_ptr<Protocol> const &protocol) {
180 auto &system = get_system();
181 if (protocol) {
182 m_lees_edwards->set_protocol(protocol->protocol());
183 } else {
184 system.box_geo->set_lees_edwards_bc(LeesEdwardsBC{});
185 m_lees_edwards->unset_protocol();
186 }
187 system.on_lees_edwards_change();
188 m_protocol = protocol;
189 }
190};
191
192} // namespace LeesEdwards
193} // namespace ScriptInterface
Bind parameters in the script interface.
void do_set_parameter(const std::string &name, const Variant &value) final
void add_parameters(std::vector< AutoParameter > &&params)
virtual void parallel_try_catch(std::function< void()> const &cb) const =0
Variant do_call_method(std::string const &name, VariantMap const &params) override
void do_construct(VariantMap const &params) override
void on_bind_system(::System::System &system) override
boost::string_ref name() const
Context * context() const
Responsible context.
Main system class.
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
Variant make_variant(const T &x)
Make a Variant from argument.
Definition Variant.hpp:77
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
bool is_none(Variant const &v)
Definition Variant.hpp:115
constexpr const None none
None-"literal".
Definition Variant.hpp:50
static SteepestDescentParameters params
Currently active steepest descent instance.
static auto constexpr invalid_dir
unsigned int shear_plane_normal
unsigned int shear_direction
static constexpr const ReadOnly read_only