clustering  0.12
Clustering suite for molecular dynamics trajectories.
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Clustering::Density::MPI Namespace Reference

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
 

Detailed Description

MPI implementations of compute intensive functions.

Function Documentation

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 
)
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 
)
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.