ElectrostaticLayerCorrection.hpp

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/*
 * Copyright (C) 2022 The ESPResSo project
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
#pragma once
 
#include <config/config.hpp>
 
#ifdef ESPRESSO_P3M
 
#include "Actor.hpp"
 
#include "CoulombP3M.hpp"
 
#include "core/electrostatics/elc.hpp"
 
#include "script_interface/get_value.hpp"
 
#include <memory>
#include <string>
#include <variant>
 
namespace ScriptInterface {
namespace Coulomb {
 
class ElectrostaticLayerCorrection
    : public Actor<ElectrostaticLayerCorrection,
                   ::ElectrostaticLayerCorrection> {
 
  using BaseSolver = std::variant<
#ifdef ESPRESSO_CUDA
      std::shared_ptr<CoulombP3M<Arch::CUDA>>,
#endif // ESPRESSO_CUDA
      std::shared_ptr<CoulombP3M<Arch::CPU>>>;
  BaseSolver m_solver;
 
  void on_bind_system(::System::System &) override {
    std::visit([this](auto &solver) { solver->bind_system(m_system.lock()); },
               m_solver);
  }
 
public:
  ElectrostaticLayerCorrection() {
    add_parameters({
        {"maxPWerror", AutoParameter::read_only,
         [this]() { return actor()->elc.maxPWerror; }},
        {"gap_size", AutoParameter::read_only,
         [this]() { return actor()->elc.gap_size; }},
        {"far_cut", AutoParameter::read_only,
         [this]() { return actor()->elc.far_cut; }},
        {"neutralize", AutoParameter::read_only,
         [this]() { return actor()->elc.neutralize; }},
        {"delta_mid_top", AutoParameter::read_only,
         [this]() { return actor()->elc.delta_mid_top; }},
        {"delta_mid_bot", AutoParameter::read_only,
         [this]() { return actor()->elc.delta_mid_bot; }},
        {"const_pot", AutoParameter::read_only,
         [this]() { return actor()->elc.const_pot; }},
        {"pot_diff", AutoParameter::read_only,
         [this]() { return actor()->elc.pot_diff; }},
        {"actor", AutoParameter::read_only,
         [this]() {
           return std::visit([](auto &solver) { return Variant{solver}; },
                             m_solver);
         }},
    });
  }
 
  void do_construct(VariantMap const &params) override {
    ::ElectrostaticLayerCorrection::BaseSolver solver;
    auto so_ptr = get_value<ObjectRef>(params, "actor");
    context()->parallel_try_catch([&]() {
#ifdef ESPRESSO_CUDA
      if (auto so = std::dynamic_pointer_cast<CoulombP3M<Arch::CUDA>>(so_ptr)) {
        solver = so->actor();
        m_solver = so;
        return;
      }
#endif // ESPRESSO_CUDA
      if (auto so = std::dynamic_pointer_cast<CoulombP3M<Arch::CPU>>(so_ptr)) {
        solver = so->actor();
        m_solver = so;
        return;
      }
      throw std::invalid_argument("Parameter 'actor' of type " +
                                  std::string{so_ptr->name()} +
                                  " isn't supported by ELC");
    });
    context()->parallel_try_catch([&]() {
      auto elc = elc_data{get_value<double>(params, "maxPWerror"),
                          get_value<double>(params, "gap_size"),
                          get_value<double>(params, "far_cut"),
                          get_value<bool>(params, "neutralize"),
                          get_value<double>(params, "delta_mid_top"),
                          get_value<double>(params, "delta_mid_bot"),
                          get_value<bool>(params, "const_pot"),
                          get_value<double>(params, "pot_diff")};
      m_actor =
          std::make_shared<CoreActorClass>(std::move(elc), std::move(solver));
    });
    set_charge_neutrality_tolerance(params);
  }
};
 
} // namespace Coulomb
} // namespace ScriptInterface
 
#endif // ESPRESSO_P3M