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protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD Class Reference

#include <MPIBPool_ConvergenceCheck.hh>

Inheritance diagram for protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD:
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Collaboration diagram for protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD:
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Public Member Functions

 MPIBPool_RMSD (std::string const &silent_file)
 
void create_comm (int ranks_to_include[], int new_size)
 
void update_ranks (int const active_nodes[], int new_size)
 
void set_discovered_out (std::string const &newout)
 
std::string const & get_discovered_out ()
 
bool is_active_node ()
 
void partition_into_coordinates (double const received_array[], int const size_per_coord[], core::Size num_received, utility::vector1< FArray2D_double > &coords)
 
void farray_to_array (core::Size index)
 
void farray_to_array (core::Size index, core::Size num_to_add)
 
void array_to_farray (core::Size index)
 
void array_to_farray (core::Size index, core::Size num_to_add)
 
void set_transition_threshold (core::Real threshold)
 
void set_nresidues (core::Size nres)
 
void get_nresidues ()
 
bool workers_finished ()
 
void add_pose_to_pool ()
 
void finalize ()
 
void master_go ()
 
bool is_master_node ()
 
core::Size evaluate_and_add (core::pose::Pose const &pose, std::string &best_decoy, core::Real &best_rmsd, core::Real transition_threshold)
 
- Public Member Functions inherited from protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD
 Pool_RMSD (std::string silent_file)
 
 Pool_RMSD ()
 
virtual ~Pool_RMSD ()
 
core::Size evaluate (core::pose::Pose const &, std::string &best_decoy, core::Real &best_rmsd) const
 return position in pool for the best_decoy More...
 
core::Size evaluate (core::io::silent::SilentStruct const &, std::string &best_decoy, core::Real &best_rmsd) const
 
core::Size size () const
 
void add (core::io::silent::SilentStruct const &, std::string new_tag="keep_silent_tag")
 
void add (core::pose::Pose const &, std::string new_tag)
 
void get (core::Size index, ObjexxFCL::FArray2D_double &result)
 
std::string & get_tag (core::Size index)
 
void pop_back ()
 
void clear ()
 
void set_reserve_size (int max_size)
 
core::Size evaluate_and_add (ObjexxFCL::FArray2D_double &coords, std::string &best_decoy, core::Real &best_rmsd, core::Real transition_threshold)
 
core::Size evaluate (ObjexxFCL::FArray2D_double &, std::string &best_decoy, core::Real &best_rmsd) const
 
core::Size evaluate (ObjexxFCL::FArray2D_double &, std::string &best_decoy, core::Real &best_rmsd, core::Size index) const
 
void add (ObjexxFCL::FArray2D_double const &, core::Size nres, std::string new_tag)
 
void set_excluded_residues (utility::vector1< core::Size > const &excluded_residues)
 

Static Public Attributes

static core::Size master_node_
 
static core::Size pool_master_node_
 

Private Member Functions

void initialize ()
 
void increment_pool_size (core::Size new_structures)
 
void reformat (core::pose::Pose const &pose, std::string &new_tag)
 
void assign_tag (std::string &new_tag, core::Size optional_id_num)
 
void broadcast_newest_coords (int num_to_send)
 
void broadcast_coords (FArray2D_double &coords)
 
void master_gather_new_coords ()
 
void slave_gather_new_coords ()
 
void slave_report_no_new_coords ()
 

Private Attributes

core::Size workers_finished_
 
utility::vector1< boolnodes_finished_
 
core::Size pool_size_
 
core::Size new_structures_
 
core::Size rank_
 
core::Size pool_rank_
 
core::Size npes_
 
core::Size pool_npes_
 
core::Real transition_threshold_
 
std::string new_decoys_out_
 
bool tracer_visible_
 
TransferBuffer transfer_buf_
 

Additional Inherited Members

- Protected Member Functions inherited from protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD
core::Size natom () const
 
ObjexxFCL::FArray3D_double const & coords () const
 
std::string const & tag (core::Size index) const
 

Constructor & Destructor Documentation

protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::MPIBPool_RMSD ( std::string const &  silent_file)

Member Function Documentation

void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::add_pose_to_pool ( )

void add_pose_to_pool( FArray2D_double const& coords_to_add, std::string& tag );

void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::array_to_farray ( core::Size  index)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::array_to_farray ( core::Size  index,
core::Size  num_to_add 
)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::assign_tag ( std::string &  new_tag,
core::Size  optional_id_num 
)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::broadcast_coords ( FArray2D_double coords)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::broadcast_newest_coords ( int  num_to_send)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::create_comm ( int  ranks_to_include[],
int  new_size 
)
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::evaluate_and_add ( core::pose::Pose const &  pose,
std::string &  best_decoy,
core::Real best_rmsd,
core::Real  transition_threshold 
)
virtual
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::farray_to_array ( core::Size  index)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::farray_to_array ( core::Size  index,
core::Size  num_to_add 
)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::finalize ( )
virtual
std::string const& protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::get_discovered_out ( )
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::get_nresidues ( )
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::increment_pool_size ( core::Size  new_structures)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::initialize ( )
private
bool protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::is_active_node ( )
bool protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::is_master_node ( )
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::master_gather_new_coords ( )
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::master_go ( )
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::partition_into_coordinates ( double const  received_array[],
int const  size_per_coord[],
core::Size  num_received,
utility::vector1< FArray2D_double > &  coords 
)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::reformat ( core::pose::Pose const &  pose,
std::string &  new_tag 
)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::set_discovered_out ( std::string const &  newout)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::set_nresidues ( core::Size  nres)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::set_transition_threshold ( core::Real  threshold)
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::slave_gather_new_coords ( )
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::slave_report_no_new_coords ( )
private
void protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::update_ranks ( int const  active_nodes[],
int  new_size 
)
bool protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::workers_finished ( )

Member Data Documentation

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::master_node_
static
std::string protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::new_decoys_out_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::new_structures_
private
utility::vector1< bool > protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::nodes_finished_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::npes_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_master_node_
static
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_npes_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_rank_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_size_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::rank_
private
bool protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::tracer_visible_
private
TransferBuffer protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::transfer_buf_
private
core::Real protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::transition_threshold_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::workers_finished_
private

The documentation for this class was generated from the following file: