#include <MPI_LoopHashRefine_Master.hh>

Inheritance diagram for protocols::loophash::MPI_LoopHashRefine_Master:

[legend]

Public Member Functions
	MPI_LoopHashRefine_Master (core::Size my_emperor, core::Size master_rank)

	~MPI_LoopHashRefine_Master () override=default

void	set_defaults ()

void	go () override

Public Member Functions inherited from protocols::loophash::MPI_LoopHashRefine
	MPI_LoopHashRefine (char machine_letter)

void	set_defaults ()

	~MPI_LoopHashRefine () override=default

Public Member Functions inherited from protocols::wum::MPI_WorkUnitManager
	MPI_WorkUnitManager (char machine_letter)

	~MPI_WorkUnitManager () override=default

Public Member Functions inherited from protocols::wum::WorkUnitManager
	WorkUnitManager ()

	~WorkUnitManager () override=default

void	register_work_units (const protocols::wum::WorkUnitList &work_unit_list)

WorkUnitQueue &	outbound ()

WorkUnitQueue &	inbound ()

const WorkUnitQueue &	outbound () const

const WorkUnitQueue &	inbound () const

Protected Member Functions
void	init () override

void	process_inbound_wus () override
	figure out what to do with incoming WUs. Some will be returning WUs that need to be resent others will be finished and will need reintegration into the library More...

void	process_outbound_wus () override

void	create_loophash_WUs (const core::io::silent::SilentStructOP &start_struct)

void	add_relax_batch (protocols::wum::SilentStructStore &start_decoys)

void	check_library_expiry_dates ()

void	load_sample_weight ()

bool	add_structure_to_library (core::io::silent::SilentStruct &pss, std::string add_algorithm="") override

void	report_structure_to_emperor (core::io::silent::SilentStructOP &ss)

void	report_structure_to_emperor (core::io::silent::SilentStruct &pss)

core::Real	ev_objective_function (core::io::silent::SilentStructOP &ss)

core::Size	master_rank ()

core::Size	my_emperor ()

Protected Member Functions inherited from protocols::loophash::MPI_LoopHashRefine
void	load_structures_from_cmdline_into_library (core::Size structure_read_offset)

void	save_state (std::string prefix="default")

void	save_state_auto ()

void	load_state (std::string prefix="default")

void	print_stats () override
	Print a line with general run statistics, now. More...

void	print_library ()

virtual bool	add_structures_to_library (protocols::wum::SilentStructStore &new_structs, std::string add_algorithm="")

bool	add_structure_to_library_direct (core::io::silent::SilentStruct &pss)

bool	add_structure_to_library_add_n_replace (core::io::silent::SilentStruct &pss)

bool	add_structure_to_library_single_replace (core::io::silent::SilentStruct &pss)

void	send_random_library_struct (core::Size dest_rank, core::Size ssid) const

void	limit_library ()

void	dump_structures (const protocols::wum::SilentStructStore &new_structs, bool score_only=true) const

void	set_ident_string (std::string new_ident)

const std::string &	mpi_resume ()

core::Size &	totaltime_loophash ()

protocols::wum::SilentStructStore &	library_central ()

const std::string &	mpi_feedback ()

void	set_mpi_feedback (const std::string &mpi_feedback)

core::Size	max_lib_size ()

void	set_max_lib_size (core::Size max_lib_size)

core::Real	objective_function (const core::io::silent::SilentStructOP &ss) const

core::Real	score (const core::io::silent::SilentStructOP &ss) const

std::string	format_silent_struct (const core::io::silent::SilentStructOP &ss) const

core::Real	objective_function (const core::io::silent::SilentStruct &ss) const

core::Real	score (const core::io::silent::SilentStruct &ss) const

std::string	format_silent_struct (const core::io::silent::SilentStruct &ss) const

Protected Member Functions inherited from protocols::wum::MPI_WorkUnitManager
virtual void	print_stats_auto ()
	Print a line with general run statistics, only if enough time has pased since the last statistics printout. More...

void	reset_timing_stats ()
	Reset all the stats counters. More...

void	process_incoming_msgs (bool wait_until_message=false)
	MPI Communication function. More...

void	send_MPI_workunit (const WorkUnitBaseOP &wu, int dest_rank) const
	Send a workunit to an arbitrary recipient. More...

void	receive_MPI_workunit (core::Size node_rank=MPI_ANY_SOURCE)
	Receive a workunit and add it to the inbound queue. By default accept any workunit or accept a specific source rank. Note that this function is blocking and will onyl return once a workunit has been received. More...

void	send_next_WU_on_request ()

char	get_machine_letter ()
	How many masters are there in total ? More...

core::Real	start_timer (MPI_TIMING timing_mode) const
	This initiates a new timer block. Note that there is no end_timer() function - you just keep calling start_timer, which automatically ends the previous block (and records times etc) More...

void	print_timing_stats ()
	Display the timing statistics. More...

long	wall_time () const
	Return the total life time of this class in seconds. More...

Protected Member Functions inherited from protocols::wum::WorkUnitManager
const protocols::wum::WorkUnitList &	work_unit_list () const

protocols::wum::WorkUnitList &	work_unit_list ()

void	write_queues_to_file (const std::string &prefix="default") const

void	write_work_unit (const WorkUnitBaseOP &wu, std::ostream &out) const

void	write_queue (const WorkUnitQueue &the_queue, std::ostream &out) const

void	read_queues_from_file (const std::string &prefix="default")

bool	read_work_unit (WorkUnitBaseOP &qualified_wu, std::istream &in)

void	read_queue (WorkUnitQueue &the_queue, std::istream &in)

core::Size	mem_foot_print () const
	return total memory foot print in bytes More...

Private Attributes
core::Size	max_loophash_per_structure_

core::Size	batch_relax_chunks_

core::Size	batch_relax_absolute_max_

core::Size	outbound_wu_buffer_size_

core::Size	loophash_split_size_

core::Size	library_expiry_time_

core::Size	expire_after_rounds_

bool	mpi_master_save_score_only_

protocols::wum::SilentStructStore	to_be_relaxed_

std::string	sample_weight_str_

const core::Size	my_emperor_

const core::Size	master_rank_

std::string	objective_function

Additional Inherited Members
Public Types inherited from protocols::wum::WorkUnitManager
typedef WorkUnitQueue::iterator	iterator

typedef WorkUnitQueue::const_iterator	const_iterator

Protected Types inherited from protocols::wum::MPI_WorkUnitManager
enum	MPI_TIMING { TIMING_WAIT =0 , TIMING_TRANSFER_SEND , TIMING_TRANSFER_RECV , TIMING_CPU , TIMING_IO_WRITE , TIMING_IO_READ , TIMING_IDLE , TIMING_end }

Protected Attributes inherited from protocols::loophash::MPI_LoopHashRefine
core::Size	totaltime_loophash_

core::Size	n_loophash_

core::Size	totaltime_batchrelax_

core::Size	n_batchrelax_

core::Size	total_structures_

core::Size	total_structures_relax_

core::Size	total_metropolis_

core::Size	total_metropolis_accepts_

Constructor & Destructor Documentation

◆ MPI_LoopHashRefine_Master()

protocols::loophash::MPI_LoopHashRefine_Master::MPI_LoopHashRefine_Master	(	core::Size	my_emperor,
		core::Size	master_rank
	)

inline

References set_defaults().

◆ ~MPI_LoopHashRefine_Master()

protocols::loophash::MPI_LoopHashRefine_Master::~MPI_LoopHashRefine_Master ( )

overridedefault

Member Function Documentation

◆ add_relax_batch()

void protocols::loophash::MPI_LoopHashRefine_Master::add_relax_batch ( protocols::wum::SilentStructStore & start_decoys )

protected

References protocols::wum::SilentStructStore::get_struct(), core::scoring::rg, protocols::wum::SilentStructStore::size(), protocols::loophash::TR(), and TRDEBUG.

◆ add_structure_to_library()

bool protocols::loophash::MPI_LoopHashRefine_Master::add_structure_to_library	(	core::io::silent::SilentStruct &	pss,
		std::string	add_algorithm = `""`
	)

overrideprotectedvirtual

This is a virtual over load of the base class MPI_LoopHashRefine:: add_structure_to_library with an extra behavioural step that reports any successful library add-ons to the emperor. This behaviour is master specific and thus should not be in the base class.

Reimplemented from protocols::loophash::MPI_LoopHashRefine.

References protocols::loophash::TR().

◆ check_library_expiry_dates()

void protocols::loophash::MPI_LoopHashRefine_Master::check_library_expiry_dates ( )

protected

References core::sequence::end, protocols::noesy_assign::round(), protocols::loophash::TR(), and TRDEBUG.

◆ create_loophash_WUs()

void protocols::loophash::MPI_LoopHashRefine_Master::create_loophash_WUs ( const core::io::silent::SilentStructOP & start_struct )

protected

References core::pose::add_comment(), core::chemical::CENTROID_t, core::pose::delete_comment(), protocols::mean_field::min(), protocols::wum::mpi_rank(), protocols::noesy_assign::round(), core::pose::set_ss_from_phipsi(), core::pose::Pose::size(), core::util::switch_to_residue_type_set(), protocols::loophash::TR(), and TRDEBUG.

◆ ev_objective_function()

core::Real protocols::loophash::MPI_LoopHashRefine_Master::ev_objective_function ( core::io::silent::SilentStructOP & ss )

protected

◆ go()

void protocols::loophash::MPI_LoopHashRefine_Master::go ( )

overridevirtual

Implements protocols::wum::MPI_WorkUnitManager.

References core::init::init(), protocols::wum::mpi_rank(), protocols::loophash::TR(), and TRDEBUG.

◆ init()

void protocols::loophash::MPI_LoopHashRefine_Master::init ( void )

overrideprotectedvirtual

Implements protocols::wum::MPI_WorkUnitManager.

References protocols::loophash::TR().

◆ load_sample_weight()

void protocols::loophash::MPI_LoopHashRefine_Master::load_sample_weight ( )

protected

References protocols::sparta::split(), protocols::hybridization::t, and protocols::loophash::TR().

◆ master_rank()

core::Size protocols::loophash::MPI_LoopHashRefine_Master::master_rank ( )

inlineprotected

References master_rank_.

◆ my_emperor()

core::Size protocols::loophash::MPI_LoopHashRefine_Master::my_emperor ( )

inlineprotected

References my_emperor_.

◆ process_inbound_wus()

void protocols::loophash::MPI_LoopHashRefine_Master::process_inbound_wus ( )

overrideprotectedvirtual

figure out what to do with incoming WUs. Some will be returning WUs that need to be resent others will be finished and will need reintegration into the library

Implements protocols::wum::MPI_WorkUnitManager.

References protocols::wum::SilentStructStore::all_add_energy(), protocols::wum::SilentStructStore::all_sort_silent_scores(), protocols::wum::SilentStructStore::size(), protocols::loophash::TR(), and TRDEBUG.

◆ process_outbound_wus()

void protocols::loophash::MPI_LoopHashRefine_Master::process_outbound_wus ( )

overrideprotectedvirtual

Implements protocols::wum::MPI_WorkUnitManager.

References protocols::loophash::TR(), and TRDEBUG.

◆ report_structure_to_emperor() [1/2]

void protocols::loophash::MPI_LoopHashRefine_Master::report_structure_to_emperor ( core::io::silent::SilentStruct & pss )

protected

References protocols::loophash::TR().

◆ report_structure_to_emperor() [2/2]

void protocols::loophash::MPI_LoopHashRefine_Master::report_structure_to_emperor ( core::io::silent::SilentStructOP & ss )

protected

References protocols::loophash::TR().

◆ set_defaults()

void protocols::loophash::MPI_LoopHashRefine_Master::set_defaults ( )

Referenced by MPI_LoopHashRefine_Master().

Member Data Documentation

◆ batch_relax_absolute_max_

core::Size protocols::loophash::MPI_LoopHashRefine_Master::batch_relax_absolute_max_

private

◆ batch_relax_chunks_

core::Size protocols::loophash::MPI_LoopHashRefine_Master::batch_relax_chunks_

private

◆ expire_after_rounds_

core::Size protocols::loophash::MPI_LoopHashRefine_Master::expire_after_rounds_

private

◆ library_expiry_time_

core::Size protocols::loophash::MPI_LoopHashRefine_Master::library_expiry_time_

private

◆ loophash_split_size_

core::Size protocols::loophash::MPI_LoopHashRefine_Master::loophash_split_size_

private

◆ master_rank_

const core::Size protocols::loophash::MPI_LoopHashRefine_Master::master_rank_

private

Referenced by master_rank().

◆ max_loophash_per_structure_

core::Size protocols::loophash::MPI_LoopHashRefine_Master::max_loophash_per_structure_

private

◆ mpi_master_save_score_only_

bool protocols::loophash::MPI_LoopHashRefine_Master::mpi_master_save_score_only_

private

◆ my_emperor_

const core::Size protocols::loophash::MPI_LoopHashRefine_Master::my_emperor_

private

Referenced by my_emperor().

◆ objective_function

std::string protocols::loophash::MPI_LoopHashRefine_Master::objective_function

private

◆ outbound_wu_buffer_size_

core::Size protocols::loophash::MPI_LoopHashRefine_Master::outbound_wu_buffer_size_

private

◆ sample_weight_str_

std::string protocols::loophash::MPI_LoopHashRefine_Master::sample_weight_str_

private

◆ to_be_relaxed_

protocols::wum::SilentStructStore protocols::loophash::MPI_LoopHashRefine_Master::to_be_relaxed_

private

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

src/protocols/loophash/MPI_LoopHashRefine_Master.hh
src/protocols/loophash/MPI_LoopHashRefine_Master.cc

Public Member Functions

Protected Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ MPI_LoopHashRefine_Master()

◆ ~MPI_LoopHashRefine_Master()

Member Function Documentation

◆ add_relax_batch()

◆ add_structure_to_library()

◆ check_library_expiry_dates()

◆ create_loophash_WUs()

◆ ev_objective_function()

◆ go()

◆ init()

◆ load_sample_weight()

◆ master_rank()

◆ my_emperor()

◆ process_inbound_wus()

◆ process_outbound_wus()

◆ report_structure_to_emperor() [1/2]

◆ report_structure_to_emperor() [2/2]

◆ set_defaults()

Member Data Documentation

◆ batch_relax_absolute_max_

◆ batch_relax_chunks_

◆ expire_after_rounds_

◆ library_expiry_time_

◆ loophash_split_size_

◆ master_rank_

◆ max_loophash_per_structure_

◆ mpi_master_save_score_only_

◆ my_emperor_

◆ objective_function

◆ outbound_wu_buffer_size_

◆ sample_weight_str_

◆ to_be_relaxed_