cells.hpp

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/*
 * Copyright (C) 2010-2022 The ESPResSo project
 * Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
 *   Max-Planck-Institute for Polymer Research, Theory Group
 *
 * 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/>.
 */
 
/**
 * @file
 * This file contains everything related to the global cell structure / cell
 * system.
 *
 * The cell system (@ref CellStructure) describes how particles are
 * distributed on the cells and how particles of different cells
 * (regardless if they reside on the same or different nodes)
 * interact with each other. The following cell systems are implemented:
 *
 * - regular decomposition: The simulation box is divided spatially
 *   into cells (see @ref RegularDecomposition.hpp). This is suitable for
 *   short-range interactions.
 * - N-square: The particles are distributed equally on all nodes
 *   regardless their spatial position (see @ref AtomDecomposition.hpp).
 *   This is suitable for long-range interactions that cannot be treated
 *   by a special method like P3M.
 * - hybrid decomposition: Initializes both regular decomposition
 *   and N-square at the same time and is given a set of particle types
 *   @c n_square_types (see @ref HybridDecomposition.hpp). By default,
 *   particles will be distributed using the regular decomposition.
 *   For particles of the types defined as @c n_square_types the N-square
 *   method is used. This is suitable for systems containing lots of small
 *   particles with short-range interactions mixed with a few large
 *   particles with long-range interactions. There, the large particles
 *   should be treated using N-square.
 */
 
#pragma once
 
#include "cell_system/Cell.hpp"
#include "cell_system/CellStructure.hpp"
#include "cell_system/CellStructureType.hpp"
 
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "system/System.hpp"
 
#include <utils/Vector.hpp>
 
#include <boost/optional.hpp>
 
#include <utility>
#include <vector>
 
/**
 * @brief Get pairs closer than @p distance from the cells.
 *
 * Pairs are sorted so that first.id < second.id
 */
std::vector<std::pair<int, int>> get_pairs(System::System const &system,
                                           double distance);
 
/**
 * @brief Get pairs closer than @p distance if both their types are in @p types
 *
 * Pairs are sorted so that first.id < second.id
 */
std::vector<std::pair<int, int>>
get_pairs_of_types(System::System const &system, double distance,
                   std::vector<int> const &types);
 
/**
 * @brief Get ids of particles that are within a certain distance
 * of another particle.
 */
boost::optional<std::vector<int>>
get_short_range_neighbors(System::System const &system, int pid,
                          double distance);
 
struct NeighborPIDs {
  NeighborPIDs() = default;
  NeighborPIDs(int _pid, std::vector<int> _neighbor_pids)
      : pid{_pid}, neighbor_pids{std::move(_neighbor_pids)} {}
 
  int pid;
  std::vector<int> neighbor_pids;
};
 
namespace boost {
namespace serialization {
template <class Archive>
void serialize(Archive &ar, NeighborPIDs &n, unsigned int const /* version */) {
  ar & n.pid;
  ar & n.neighbor_pids;
}
} // namespace serialization
} // namespace boost
 
/**
 * @brief Returns pairs of particle ids and neighbor particle id lists.
 */
std::vector<NeighborPIDs> get_neighbor_pids(System::System const &system);
 
class PairInfo {
public:
  PairInfo() = default;
  PairInfo(int _id1, int _id2, Utils::Vector3d _pos1, Utils::Vector3d _pos2,
           Utils::Vector3d _vec21, int _node)
      : id1(_id1), id2(_id2), pos1(_pos1), pos2(_pos2), vec21(_vec21),
        node(_node) {}
  int id1;
  int id2;
  Utils::Vector3d pos1;
  Utils::Vector3d pos2;
  Utils::Vector3d vec21;
  int node;
};
 
namespace boost {
namespace serialization {
template <class Archive>
void serialize(Archive &ar, PairInfo &p, unsigned int const /* version */) {
  ar & p.id1;
  ar & p.id2;
  ar & p.pos1;
  ar & p.pos2;
  ar & p.vec21;
  ar & p.node;
}
} // namespace serialization
} // namespace boost
 
/**
 * @brief Returns pairs of particle ids, positions and distance as seen by the
 * non-bonded loop.
 */
std::vector<PairInfo> non_bonded_loop_trace(System::System const &system,
                                            int rank);