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:

Collaboration diagram for protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD:

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< bool >	nodes_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

Detailed Description

Definition at line 59 of file MPIBPool_ConvergenceCheck.hh.

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

Reimplemented from protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD.

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

Reimplemented from protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD.

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

Definition at line 63 of file MPIBPool_ConvergenceCheck.hh.

std::string protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::new_decoys_out_

private

Definition at line 162 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::new_structures_

private

Definition at line 156 of file MPIBPool_ConvergenceCheck.hh.

utility::vector1< bool > protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::nodes_finished_

private

Definition at line 154 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::npes_

private

Definition at line 159 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_master_node_

static

Definition at line 64 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_npes_

private

Definition at line 160 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_rank_

private

Definition at line 158 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::pool_size_

private

Definition at line 155 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::rank_

private

Definition at line 157 of file MPIBPool_ConvergenceCheck.hh.

bool protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::tracer_visible_

private

Definition at line 163 of file MPIBPool_ConvergenceCheck.hh.

TransferBuffer protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::transfer_buf_

private

Definition at line 169 of file MPIBPool_ConvergenceCheck.hh.

core::Real protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::transition_threshold_

private

Definition at line 161 of file MPIBPool_ConvergenceCheck.hh.

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIBPool_RMSD::workers_finished_

private

Definition at line 153 of file MPIBPool_ConvergenceCheck.hh.

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

• src/protocols/canonical_sampling/mc_convergence_checks/MPIBPool_ConvergenceCheck.hh