LBWalberla.hpp

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/*
 * Copyright (C) 2023 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_WALBERLA
 
#include <utils/Vector.hpp>
 
#include <functional>
#include <memory>
#include <optional>
#include <stdexcept>
#include <utility>
#include <vector>
 
class LBWalberlaBase;
namespace System {
class System;
}
 
namespace LB {
 
struct LBWalberlaParams {
  LBWalberlaParams(double agrid, double tau) : m_agrid(agrid), m_tau(tau) {}
  double get_agrid() const { return m_agrid; }
  double get_tau() const { return m_tau; }
 
private:
  double m_agrid;
  double m_tau;
};
 
struct LBWalberla {
  std::shared_ptr<LBWalberlaBase> lb_fluid;
  std::shared_ptr<LBWalberlaParams> lb_params;
  LBWalberla(std::shared_ptr<LBWalberlaBase> lb_fluid_,
             std::shared_ptr<LBWalberlaParams> lb_params_)
      : lb_fluid{std::move(lb_fluid_)}, lb_params{std::move(lb_params_)} {}
  double get_kT() const;
  auto get_tau() const { return lb_params->get_tau(); }
  auto get_agrid() const { return lb_params->get_agrid(); }
  auto get_lattice_speed() const { return get_agrid() / get_tau(); }
  Utils::VectorXd<9> get_pressure_tensor() const;
  bool is_gpu() const;
  std::optional<Utils::Vector3d>
  get_velocity_at_pos(Utils::Vector3d const &pos,
                      bool consider_points_in_halo) const;
  std::optional<double> get_density_at_pos(Utils::Vector3d const &pos,
                                           bool consider_points_in_halo) const;
  Utils::Vector3d get_momentum() const;
  std::function<bool(Utils::Vector3d const &)>
  make_lattice_position_checker(bool consider_points_in_halo) const;
  bool add_force_at_pos(Utils::Vector3d const &pos,
                        Utils::Vector3d const &force);
  void add_forces_at_pos(std::vector<Utils::Vector3d> const &pos,
                         std::vector<Utils::Vector3d> const &forces);
  std::vector<double>
  get_densities_at_pos(std::vector<Utils::Vector3d> const &pos);
  std::vector<Utils::Vector3d>
  get_velocities_at_pos(std::vector<Utils::Vector3d> const &pos);
  void propagate();
  void ghost_communication();
  void ghost_communication_pdf();
  void ghost_communication_vel();
  void veto_time_step(double time_step) const;
  void veto_kT(double kT) const;
  void sanity_checks(System::System const &system) const;
  void lebc_sanity_checks(unsigned int shear_direction,
                          unsigned int shear_plane_normal) const;
 
  void on_cell_structure_change() const {}
  void veto_boxl_change() const {
    throw std::runtime_error("MD cell geometry change not supported by LB");
  }
  void on_boxl_change() const { veto_boxl_change(); }
  void on_node_grid_change() const {
    throw std::runtime_error("MPI topology change not supported by LB");
  }
  void on_timestep_change() const {}
  void on_temperature_change() const {}
  void on_lees_edwards_change();
  void update_collision_model();
  static void update_collision_model(LBWalberlaBase &instance,
                                     LBWalberlaParams &params, double kT,
                                     unsigned int seed);
};
 
} // namespace LB
 
#endif // ESPRESSO_WALBERLA