domain.hpp

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#ifndef SEAMS_DOMAIN_HPP_
#define SEAMS_DOMAIN_HPP_
 
#include <cstdint>
#include <vector>
 
#include <mol_sys.hpp>
 
#ifdef SEAMS_HAS_MPI
#include <mpi.h>
#endif

 
namespace seams::domain {
 
using Cloud = molSys::PointCloud<molSys::Point<double>, double>;

struct Share {
  std::vector<int> local;  
  std::vector<char> owned; 
  std::vector<int> owner;  
};

struct RingSummary {
  std::vector<long long> sizeCount;
  std::vector<int> atomType;
};

RingSummary summarize(const std::vector<std::vector<int>> &ringList,
                      int nAtoms, int maxDepth);

std::uint64_t hilbertKey(std::uint32_t x, std::uint32_t y, std::uint32_t z,
                         int bits);

Share decompose(const Cloud &cloud, int rank, int nRanks, double halo);

Cloud subCloud(const Cloud &cloud, const std::vector<int> &atoms);

std::vector<std::vector<int>> rings(const Cloud &cloud, double cutoff,
                                    int maxDepth, int rank, int nRanks);
 
#ifdef SEAMS_HAS_MPI
std::vector<std::vector<int>> gatherRings(const Cloud &cloud, double cutoff,
                                          int maxDepth, MPI_Comm comm);

RingSummary reduceRings(const Cloud &cloud, double cutoff, int maxDepth,
                        MPI_Comm comm, int root = 0);
#endif
 
} // namespace seams::domain
 
#endif // SEAMS_DOMAIN_HPP_