clustering
0.12
Clustering suite for molecular dynamics trajectories.
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MPI implementations of compute intensive functions. More...
Namespaces | |
anonymous_namespace{density_clustering_mpi.cpp} | |
Functions | |
std::vector< std::size_t > | calculate_populations (const float *coords, const std::size_t n_rows, const std::size_t n_cols, const float radius, const int mpi_n_nodes, const int mpi_node_id) |
std::map< float, std::vector < std::size_t > > | calculate_populations (const float *coords, const std::size_t n_rows, const std::size_t n_cols, std::vector< float > radii, const int mpi_n_nodes, const int mpi_node_id) |
std::tuple< Neighborhood, Neighborhood > | nearest_neighbors (const float *coords, const std::size_t n_rows, const std::size_t n_cols, const std::vector< float > &free_energy, const int mpi_n_nodes, const int mpi_node_id) |
std::set< std::size_t > | high_density_neighborhood (const float *coords, const std::size_t n_cols, const std::vector< FreeEnergy > &sorted_fe, const std::size_t i_frame, const std::size_t limit, const float max_dist, const int mpi_n_nodes, const int mpi_node_id) |
void | main (boost::program_options::variables_map args) |
Variables | |
const int | MAIN_PROCESS = 0 |
identify MPI process 0 as main process | |
MPI implementations of compute intensive functions.
std::vector< std::size_t > Clustering::Density::MPI::calculate_populations | ( | const float * | coords, |
const std::size_t | n_rows, | ||
const std::size_t | n_cols, | ||
const float | radius, | ||
const int | mpi_n_nodes, | ||
const int | mpi_node_id | ||
) |
MPI implementation of Clustering::Density::calculate_populations(const float* coords, const std::size_t n_rows, const std::size_t n_cols, const float radius)
Definition at line 82 of file density_clustering_mpi.cpp.
std::map< float, std::vector< std::size_t > > Clustering::Density::MPI::calculate_populations | ( | const float * | coords, |
const std::size_t | n_rows, | ||
const std::size_t | n_cols, | ||
std::vector< float > | radii, | ||
const int | mpi_n_nodes, | ||
const int | mpi_node_id | ||
) |
MPI implementation of Clustering::Density::calculate_populations(const float* coords, const std::size_t n_rows, const std::size_t n_cols, const std::vector<float> radii)
Definition at line 95 of file density_clustering_mpi.cpp.
std::set< std::size_t > Clustering::Density::MPI::high_density_neighborhood | ( | const float * | coords, |
const std::size_t | n_cols, | ||
const std::vector< FreeEnergy > & | sorted_fe, | ||
const std::size_t | i_frame, | ||
const std::size_t | limit, | ||
const float | max_dist, | ||
const int | mpi_n_nodes, | ||
const int | mpi_node_id | ||
) |
MPI implementation of Clustering::Density::high_density_neighborhood
Definition at line 298 of file density_clustering_mpi.cpp.
void Clustering::Density::MPI::main | ( | boost::program_options::variables_map | args | ) |
MPI implementation of Clustering::Density::main
Definition at line 393 of file density_clustering_mpi.cpp.
std::tuple< Neighborhood, Neighborhood > Clustering::Density::MPI::nearest_neighbors | ( | const float * | coords, |
const std::size_t | n_rows, | ||
const std::size_t | n_cols, | ||
const std::vector< float > & | free_energy, | ||
const int | mpi_n_nodes, | ||
const int | mpi_node_id | ||
) |
MPI implementation of Clustering::Density::nearest_neighbors
Definition at line 187 of file density_clustering_mpi.cpp.