#include <MPIPool_ConvergenceCheck.hh>

Public Member Functions
	MPIPool_RMSD (std::string silent_file)

void	send_update (int const receiving_rank, int const message_type)

void	field_message (int &sending_rank, int &message_type)

void	farray_to_string (ObjexxFCL::FArray2D< double > &xyz, std::string &string)

void	string_to_farray (ObjexxFCL::FArray2D< double > &xyz, std::string &string, int xyz_u1, int xyz_u2)

void	set_transition_threshold (core::Real threshold)

void	set_discovered_out (std::string new_out)

std::string	get_discovered_out ()

bool	trajectories_finished ()

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_

Private Member Functions
void	initialize ()

void	increment_pool_size (core::Real new_structures)

void	send_newest_xyz (core::Size num_to_get, int const receiving_rank)

void	send_xyz (ObjexxFCL::FArray2D< double > &xyz, std::string &tag, core::Size rank)

core::Size	get_pool_diff (core::Size rank)

void	receive_newest_xyz (core::Size num_to_get, int const sending_rank)

void	receive_xyz (ObjexxFCL::FArray2D< double > &xyz, std::string &tag, core::Size rank)

void	send_accepted (bool truefalse, core::Size rank)

bool	receive_is_accepted (core::Size rank)

Private Attributes
core::Size	trajectories_finished_

core::Size	pool_size_

core::Size	new_structures_

core::Size	rank_

core::Size	npes_

core::Real	transition_threshold_

std::string	new_decoys_out_

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::MPIPool_RMSD::MPIPool_RMSD ( std::string silent_file )

Member Function Documentation

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_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::MPIPool_RMSD::farray_to_string	(	ObjexxFCL::FArray2D< double > &	xyz,
		std::string &	string
	)

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::field_message	(	int &	sending_rank,
		int &	message_type
	)

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::finalize ( )

virtual

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

std::string protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::get_discovered_out ( )

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::get_pool_diff ( core::Size rank )

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::increment_pool_size ( core::Real new_structures )

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::initialize ( )

private

bool protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::is_master_node ( )

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::master_go ( )

bool protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::receive_is_accepted ( core::Size rank )

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::receive_newest_xyz	(	core::Size	num_to_get,
		int const	sending_rank
	)

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::receive_xyz	(	ObjexxFCL::FArray2D< double > &	xyz,
		std::string &	tag,
		core::Size	rank
	)

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_accepted	(	bool	truefalse,
		core::Size	rank
	)

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_newest_xyz	(	core::Size	num_to_get,
		int const	receiving_rank
	)

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_update	(	int const	receiving_rank,
		int const	message_type
	)

void register_options();

void set_defaults_from_cmdline();

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_xyz	(	ObjexxFCL::FArray2D< double > &	xyz,
		std::string &	tag,
		core::Size	rank
	)

private

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::set_discovered_out ( std::string new_out )

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::set_transition_threshold ( core::Real threshold )

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::string_to_farray	(	ObjexxFCL::FArray2D< double > &	xyz,
		std::string &	string,
		int	xyz_u1,
		int	xyz_u2
	)

bool protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::trajectories_finished ( )

void broadcast_new_coords( ObjexxFCL::FArray2D<double>& xyz, std::string& tag );

Member Data Documentation

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::master_node_

static

std::string protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::new_decoys_out_

private

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::new_structures_

private

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::npes_

private

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::pool_size_

private

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::rank_

private

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::trajectories_finished_

private

core::Real protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::transition_threshold_

private

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

src/protocols/canonical_sampling/mc_convergence_checks/MPIPool_ConvergenceCheck.hh

Public Member Functions

Static Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation