VLListIterationTraversal.h

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#pragma once
 
#include "VLTraversalInterface.h"
#include "autopas/containers/cellTraversals/CellTraversal.h"
#include "autopas/containers/verletListsCellBased/verletLists/VerletListHelpers.h"
#include "autopas/options/DataLayoutOption.h"
#include "autopas/utils/WrapOpenMP.h"
 
namespace autopas {
 
template <class ParticleCell, class PairwiseFunctor>
class VLListIterationTraversal : public TraversalInterface, public VLTraversalInterface<ParticleCell> {
  using ParticleType = typename ParticleCell::ParticleType;
 
 public:
  explicit VLListIterationTraversal(PairwiseFunctor &pairwiseFunctor, DataLayoutOption dataLayout, bool useNewton3)
      : TraversalInterface(dataLayout, useNewton3), _functor(pairwiseFunctor) {}
 
  [[nodiscard]] TraversalOption getTraversalType() const override { return TraversalOption::vl_list_iteration; }
 
  [[nodiscard]] bool isApplicableToDomain() const override { return true; }
 
  void initTraversal() override {
    auto &cells = *(this->_cells);
    if (_dataLayout == DataLayoutOption::soa) {
      // First resize the SoA to the required number of elements to store. This avoids resizing successively the SoA in
      // SoALoader.
      std::vector<size_t> offsets(cells.size() + 1);
      std::inclusive_scan(
          cells.begin(), cells.end(), offsets.begin() + 1,
          [](const size_t &partialSum, const auto &cell) { return partialSum + cell.size(); }, 0);
 
      _soa.resizeArrays(offsets.back());
 
      AUTOPAS_OPENMP(parallel for)
      for (size_t i = 0; i < cells.size(); ++i) {
        _functor.SoALoader(cells[i], _soa, offsets[i], /*skipSoAResize*/ true);
      }
    }
  }
 
  void endTraversal() override {
    auto &cells = *(this->_cells);
    if (_dataLayout == DataLayoutOption::soa) {
      size_t offset = 0;
      for (auto &cell : cells) {
        _functor.SoAExtractor(cell, _soa, offset);
        offset += cell.size();
      }
    }
  }
 
  void traverseParticles() override {
    auto &aosNeighborLists = *(this->_aosNeighborLists);
    auto &soaNeighborLists = *(this->_soaNeighborLists);
    switch (this->_dataLayout) {
      case DataLayoutOption::aos: {
        // If we use parallelization,
        if (not _useNewton3) {
          size_t buckets = aosNeighborLists.bucket_count();
          AUTOPAS_OPENMP(parallel for schedule(dynamic))
          for (size_t bucketId = 0; bucketId < buckets; bucketId++) {
            auto endIter = aosNeighborLists.end(bucketId);
            for (auto bucketIter = aosNeighborLists.begin(bucketId); bucketIter != endIter; ++bucketIter) {
              ParticleType &particle = *(bucketIter->first);
              for (auto neighborPtr : bucketIter->second) {
                ParticleType &neighbor = *neighborPtr;
                _functor.AoSFunctor(particle, neighbor, false);
              }
            }
          }
        } else {
          for (auto &[particlePtr, neighborPtrList] : aosNeighborLists) {
            ParticleType &particle = *particlePtr;
            for (auto neighborPtr : neighborPtrList) {
              ParticleType &neighbor = *neighborPtr;
              _functor.AoSFunctor(particle, neighbor, _useNewton3);
            }
          }
        }
        return;
      }
 
      case DataLayoutOption::soa: {
        if (not _useNewton3) {
          AUTOPAS_OPENMP(parallel for schedule(dynamic, std::max(soaNeighborLists.size() / (autopas::autopas_get_max_threads() * 10), 1ul)))
          for (size_t particleIndex = 0; particleIndex < soaNeighborLists.size(); particleIndex++) {
            _functor.SoAFunctorVerlet(_soa, particleIndex, soaNeighborLists[particleIndex], _useNewton3);
          }
        } else {
          // iterate over SoA
          for (size_t particleIndex = 0; particleIndex < soaNeighborLists.size(); particleIndex++) {
            _functor.SoAFunctorVerlet(_soa, particleIndex, soaNeighborLists[particleIndex], _useNewton3);
          }
        }
        return;
      }
      default: {
        utils::ExceptionHandler::exception("VerletList dataLayout {} not available", _dataLayout);
      }
    }
  }
 
 private:
  PairwiseFunctor &_functor;
 
  SoA<typename ParticleType::SoAArraysType> _soa;
};
 
}  // namespace autopas