RemainderTriwiseInteractionHandler.h

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#pragma once
 
#include <cmath>
#include <memory>
#include <mutex>
#include <numeric>
#include <vector>
 
#include "autopas/cells/FullParticleCell.h"
#include "autopas/utils/ArrayMath.h"
#include "autopas/utils/ArrayUtils.h"
#include "autopas/utils/Timer.h"
#include "autopas/utils/logging/Logger.h"
 
namespace autopas {
 
template <typename Particle_T>
class RemainderTriwiseInteractionHandler {
 public:
  explicit RemainderTriwiseInteractionHandler(
      std::vector<std::vector<std::vector<std::unique_ptr<std::mutex>>>> &spatialLocks)
      : _spatialLocks(spatialLocks) {}
 
  template <bool newton3, class ContainerType, class TriwiseFunctor>
  void computeRemainderInteractions(TriwiseFunctor *f, ContainerType &container,
                                    std::vector<FullParticleCell<Particle_T>> &particleBuffers,
                                    std::vector<FullParticleCell<Particle_T>> &haloParticleBuffers) {
    // Vector to collect pointers to all buffer particles
    std::vector<Particle_T *> bufferParticles;
    const auto numOwnedBufferParticles = collectBufferParticles(bufferParticles, particleBuffers, haloParticleBuffers);
 
    // The following part performs the main remainder traversal.
 
    // only activate time measurements if it will actually be logged
#if SPDLOG_ACTIVE_LEVEL <= SPDLOG_LEVEL_TRACE
    autopas::utils::Timer timerBufferBufferBuffer;
    autopas::utils::Timer timerBufferBufferContainer;
    autopas::utils::Timer timerBufferContainerContainer;
    timerBufferBufferBuffer.start();
#endif
 
    // Step 1: Triwise interactions of all particles in the buffers (owned and halo)
    remainderHelper3bBufferBufferBufferAoS(bufferParticles, numOwnedBufferParticles, f);
 
#if SPDLOG_ACTIVE_LEVEL <= SPDLOG_LEVEL_TRACE
    timerBufferBufferBuffer.stop();
    timerBufferBufferContainer.start();
#endif
 
    // Step 2: Triwise interactions of 2 buffer particles with 1 container particle
    remainderHelper3bBufferBufferContainerAoS(bufferParticles, numOwnedBufferParticles, container, f);
 
#if SPDLOG_ACTIVE_LEVEL <= SPDLOG_LEVEL_TRACE
    timerBufferBufferContainer.stop();
    timerBufferContainerContainer.start();
#endif
 
    // Step 3: Triwise interactions of 1 buffer particle and 2 container particles
    remainderHelper3bBufferContainerContainerAoS<newton3>(bufferParticles, numOwnedBufferParticles, container, f);
#if SPDLOG_ACTIVE_LEVEL <= SPDLOG_LEVEL_TRACE
    timerBufferContainerContainer.stop();
#endif
 
    AutoPasLog(TRACE, "Timer Buffer <-> Buffer <-> Buffer       : {}", timerBufferBufferBuffer.getTotalTime());
    AutoPasLog(TRACE, "Timer Buffer <-> Buffer <-> Container    : {}", timerBufferBufferContainer.getTotalTime());
    AutoPasLog(TRACE, "Timer Buffer <-> Container <-> Container : {}", timerBufferContainerContainer.getTotalTime());
  }
 
 private:
  std::vector<std::vector<std::vector<std::unique_ptr<std::mutex>>>> &_spatialLocks;
 
  size_t collectBufferParticles(std::vector<Particle_T *> &bufferParticles,
                                std::vector<FullParticleCell<Particle_T>> &particleBuffers,
                                std::vector<FullParticleCell<Particle_T>> &haloParticleBuffers) {
    // Reserve the needed amount
    auto cellToVec = [](auto &cell) -> std::vector<Particle_T> & { return cell._particles; };
 
    const size_t numOwnedBufferParticles =
        std::transform_reduce(particleBuffers.begin(), particleBuffers.end(), 0, std::plus<>(),
                              [&](auto &vec) { return cellToVec(vec).size(); });
 
    const size_t numHaloBufferParticles =
        std::transform_reduce(haloParticleBuffers.begin(), haloParticleBuffers.end(), 0, std::plus<>(),
                              [&](auto &vec) { return cellToVec(vec).size(); });
 
    bufferParticles.reserve(numOwnedBufferParticles + numHaloBufferParticles);
 
    // Collect owned buffer particles
    for (auto &buffer : particleBuffers) {
      for (auto &p : buffer._particles) {
        bufferParticles.push_back(&p);
      }
    }
    // Collect halo buffer particles
    for (auto &buffer : haloParticleBuffers) {
      for (auto &p : buffer._particles) {
        bufferParticles.push_back(&p);
      }
    }
    return numOwnedBufferParticles;
  }
 
  template <class TriwiseFunctor>
  void remainderHelper3bBufferBufferBufferAoS(const std::vector<Particle_T *> &bufferParticles,
                                              const size_t numOwnedBufferParticles, TriwiseFunctor *f) {
    AUTOPAS_OPENMP(parallel for)
    for (auto i = 0; i < numOwnedBufferParticles; ++i) {
      Particle_T &p1 = *bufferParticles[i];
 
      for (auto j = 0; j < bufferParticles.size(); ++j) {
        if (i == j) continue;
        Particle_T &p2 = *bufferParticles[j];
 
        for (auto k = j + 1; k < bufferParticles.size(); ++k) {
          if (k == i) continue;
          Particle_T &p3 = *bufferParticles[k];
 
          f->AoSFunctor(p1, p2, p3, false);
        }
      }
    }
  }
 
  template <class ContainerType, class TriwiseFunctor>
  void remainderHelper3bBufferBufferContainerAoS(const std::vector<Particle_T *> &bufferParticles,
                                                 size_t numOwnedBufferParticles, ContainerType &container,
                                                 TriwiseFunctor *f) {
    using utils::ArrayUtils::static_cast_copy_array;
    using namespace autopas::utils::ArrayMath::literals;
 
    const auto haloBoxMin = container.getBoxMin() - container.getInteractionLength();
    const auto interactionLengthInv = 1. / container.getInteractionLength();
    const double cutoff = container.getCutoff();
 
    AUTOPAS_OPENMP(parallel for)
    for (auto i = 0; i < bufferParticles.size(); ++i) {
      Particle_T &p1 = *bufferParticles[i];
      const auto min = p1.getR() - cutoff;
      const auto max = p1.getR() + cutoff;
 
      for (auto j = 0; j < bufferParticles.size(); ++j) {
        if (j == i) continue;
        Particle_T &p2 = *bufferParticles[j];
        container.forEachInRegion(
            [&](auto &p3) {
              const auto lockCoords = static_cast_copy_array<size_t>((p3.getR() - haloBoxMin) * interactionLengthInv);
              if (i < numOwnedBufferParticles) f->AoSFunctor(p1, p2, p3, false);
              if (!p3.isHalo() && i < j) {
                const std::lock_guard<std::mutex> lock(*_spatialLocks[lockCoords[0]][lockCoords[1]][lockCoords[2]]);
                f->AoSFunctor(p3, p1, p2, false);
              }
            },
            min, max, IteratorBehavior::ownedOrHalo);
      }
    }
  }
 
  template <bool newton3, class ContainerType, class TriwiseFunctor>
  void remainderHelper3bBufferContainerContainerAoS(const std::vector<Particle_T *> &bufferParticles,
                                                    size_t numOwnedBufferParticles, ContainerType &container,
                                                    TriwiseFunctor *f) {
    // Todo: parallelize without race conditions - https://github.com/AutoPas/AutoPas/issues/904
    using utils::ArrayUtils::static_cast_copy_array;
    using namespace autopas::utils::ArrayMath::literals;
 
    const double cutoff = container.getCutoff();
    for (auto i = 0; i < bufferParticles.size(); ++i) {
      Particle_T &p1 = *bufferParticles[i];
      const auto boxMin = p1.getR() - cutoff;
      const auto boxMax = p1.getR() + cutoff;
 
      auto p2Iter = container.getRegionIterator(
          boxMin, boxMax, IteratorBehavior::ownedOrHalo | IteratorBehavior::forceSequential, std::nullopt);
      for (; p2Iter.isValid(); ++p2Iter) {
        Particle_T &p2 = *p2Iter;
 
        auto p3Iter = p2Iter;
        ++p3Iter;
 
        for (; p3Iter.isValid(); ++p3Iter) {
          Particle_T &p3 = *p3Iter;
 
          if constexpr (newton3) {
            f->AoSFunctor(p1, p2, p3, true);
          } else {
            if (i < numOwnedBufferParticles) {
              f->AoSFunctor(p1, p2, p3, false);
            }
            if (p2.isOwned()) {
              f->AoSFunctor(p2, p1, p3, false);
            }
            if (p3.isOwned()) {
              f->AoSFunctor(p3, p1, p2, false);
            }
          }
        }
      }
    }
  }
};
}  // namespace autopas