#include <MPI_Refinement.hh>

Inheritance diagram for protocols::mpi_refinement::MPI_Refinement:

[legend]

Public Member Functions
	MPI_Refinement (char machine_letter)

void	set_defaults ()

	~MPI_Refinement () override=default

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

	~MPI_WorkUnitManager () override=default

void	go () override=0

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	load_structures_from_cmdline_into_library (protocols::wum::SilentStructStore &library)

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_summary (std::string const prefix="SUMM ")

void	print_library (protocols::wum::SilentStructStore &library, std::string const prefix="LIB ")

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

virtual bool	add_structure_to_library (core::io::silent::SilentStructOP pss, 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	update_library_NSGAII (protocols::wum::SilentStructStore &new_structs)

void	setup_multi_objective ()

void	send_sortedpick_library_structs (core::Size dest_rank, core::Size nsend, std::string const scorename, bool const weighted, bool const inverse=false, core::Real const kT=0.2)

void	send_random_library_structs (core::Size dest_rank, core::Size nsend)

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

void	limit_library ()

void	shave_library (protocols::wum::SilentStructStore &new_structs, std::string const scorename, core::Real const frac) const

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

void	set_ident_string (std::string new_ident)

void	report_time () const

const std::string &	mpi_resume ()

core::Size &	totaltime_loophash ()

protocols::wum::SilentStructStore &	library_central ()

protocols::wum::SilentStructStore &	library_ref ()

const std::string &	mpi_feedback ()

void	set_mpi_feedback (const std::string &mpi_feedback)

core::Size	max_lib_size ()

core::Size	max_ref_lib_size ()

void	set_max_lib_size (core::Size max_lib_size)

void	set_max_ref_lib_size (core::Size max_ref_lib_size)

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

void	retag_library (protocols::wum::SilentStructStore &store, std::string const prefix) const

std::string	format_silent_struct (const core::io::silent::SilentStructOP &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	init ()=0

virtual void	process_inbound_wus ()=0

virtual void	process_outbound_wus ()=0

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_lib_size_

core::Size	max_ref_lib_size_

core::Size	save_state_interval_

std::string	mpi_feedback_

core::Real	mpi_metropolis_temp_

core::Real	rms_limit_

std::string	objective_function_

std::string	mpi_resume_

std::string	jobname_

protocols::wum::SilentStructStore	library_central_

protocols::wum::SilentStructStore	library_ref_

core::Size	last_save_state_

std::string	ident_string_

std::string	sim_replace_obj_

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 }

Constructor & Destructor Documentation

◆ MPI_Refinement()

protocols::mpi_refinement::MPI_Refinement::MPI_Refinement ( char machine_letter )

References set_defaults().

◆ ~MPI_Refinement()

protocols::mpi_refinement::MPI_Refinement::~MPI_Refinement ( )

overridedefault

Member Function Documentation

◆ add_structure_to_library()

bool protocols::mpi_refinement::MPI_Refinement::add_structure_to_library	(	core::io::silent::SilentStructOP	pss,
		std::string	add_algorithm = `""`
	)

protectedvirtual

Reimplemented in protocols::mpi_refinement::MPI_Refine_Master.

References add_structure_to_library_add_n_replace(), add_structure_to_library_direct(), add_structure_to_library_single_replace(), fobj_, library_central(), and mpi_feedback_.

Referenced by add_structures_to_library().

◆ add_structure_to_library_add_n_replace()

bool protocols::mpi_refinement::MPI_Refinement::add_structure_to_library_add_n_replace ( core::io::silent::SilentStruct & pss )

protected

◆ add_structure_to_library_direct()

bool protocols::mpi_refinement::MPI_Refinement::add_structure_to_library_direct ( core::io::silent::SilentStruct & pss )

protected

References protocols::wum::SilentStructStore::add(), library_central_, and protocols::mpi_refinement::TR().

Referenced by add_structure_to_library(), and add_structure_to_library_add_n_replace().

◆ add_structure_to_library_single_replace()

bool protocols::mpi_refinement::MPI_Refinement::add_structure_to_library_single_replace ( core::io::silent::SilentStruct & pss )

protected

References protocols::wum::SilentStructStore::begin(), core::scoring::rna::chemical_shift::dround(), protocols::wum::SilentStructStore::end(), core::chemical::element::F, fobj_, format_silent_struct(), core::io::silent::SilentStruct::get_energy(), core::io::silent::SilentStruct::get_self_ptr(), library_central_, mpi_metropolis_temp_, core::scoring::rg, total_metropolis_, total_metropolis_accepts_, and protocols::mpi_refinement::TR().

Referenced by add_structure_to_library().

◆ add_structures_to_library()

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

protectedvirtual

Reimplemented in protocols::mpi_refinement::MPI_Refine_Emperor.

References add_structure_to_library(), protocols::wum::SilentStructStore::begin(), protocols::wum::SilentStructStore::end(), fobj_, library_central_, limit_library(), and max_lib_size().

◆ dump_structures()

void protocols::mpi_refinement::MPI_Refinement::dump_structures	(	const protocols::wum::SilentStructStore &	new_structs,
		bool	score_only = `true`,
		std::string const	prefix = `""`
	)		const

protected

References protocols::abinitio::filename(), jobname_, protocols::wum::mpi_rank(), protocols::wum::MPI_WorkUnitManager::start_timer(), protocols::wum::MPI_WorkUnitManager::TIMING_CPU, protocols::wum::MPI_WorkUnitManager::TIMING_IO_WRITE, TRDEBUG, and core::io::silent::SilentFileData::write_silent_struct().

◆ format_silent_struct() [1/2]

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

protected

References protocols::comparative_modeling::features::A, core::io::silent::SilentStruct::decoy_tag(), core::chemical::element::F, fobj_, core::io::silent::SilentStruct::get_energy(), core::chemical::element::I, and native_given_.

◆ format_silent_struct() [2/2]

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

protected

Referenced by add_structure_to_library_add_n_replace(), add_structure_to_library_single_replace(), limit_library(), and print_library().

◆ library_central()

protocols::wum::SilentStructStore& protocols::mpi_refinement::MPI_Refinement::library_central ( )

inlineprotected

References library_central_.

Referenced by add_structure_to_library().

◆ library_ref()

protocols::wum::SilentStructStore& protocols::mpi_refinement::MPI_Refinement::library_ref ( )

inlineprotected

References library_ref_.

◆ limit_library()

void protocols::mpi_refinement::MPI_Refinement::limit_library ( )

protected

References format_silent_struct(), protocols::wum::SilentStructStore::get_struct(), library_central_, max_lib_size_, sim_replace_obj_, protocols::wum::SilentStructStore::size(), protocols::wum::SilentStructStore::sort_by(), protocols::wum::SilentStructStore::store(), and protocols::mpi_refinement::TR().

Referenced by add_structures_to_library().

◆ load_state()

void protocols::mpi_refinement::MPI_Refinement::load_state ( std::string prefix = "default" )

protected

References protocols::wum::SilentStructStore::clear(), protocols::wum::WorkUnitQueue::clear(), protocols::wum::WorkUnitManager::inbound(), library_central_, protocols::wum::mpi_rank(), protocols::wum::WorkUnitManager::outbound(), protocols::wum::SilentStructStore::read_from_file(), protocols::wum::WorkUnitManager::read_queues_from_file(), protocols::wum::MPI_WorkUnitManager::start_timer(), protocols::wum::MPI_WorkUnitManager::TIMING_CPU, and protocols::wum::MPI_WorkUnitManager::TIMING_IO_READ.

◆ load_structures_from_cmdline_into_library()

void protocols::mpi_refinement::MPI_Refinement::load_structures_from_cmdline_into_library ( protocols::wum::SilentStructStore & library )

protected

References protocols::wum::SilentStructStore::add(), core::scoring::constraints::add_fa_constraints_from_cmdline_to_scorefxn(), protocols::mpi_refinement::add_poseinfo_to_ss(), protocols::relax::AtomCoordinateCstMover::apply(), core::scoring::CA_rmsd(), core::pose::Pose::constraint_set(), core::scoring::coordinate_constraint, protocols::relax::AtomCoordinateCstMover::cst_sd(), core::import_pose::pose_stream::MetaPoseInputStream::fill_pose(), fobj_, core::scoring::constraints::get_cst_fa_file_option(), core::import_pose::pose_stream::MetaPoseInputStream::has_another_pose(), library_central_, max_lib_size_, native_given_, native_pose_, pose0_, print_library(), protocols::mpi_refinement::ramp_minpack_pose(), core::pose::set_ss_from_phipsi(), protocols::wum::SilentStructStore::size(), protocols::wum::MPI_WorkUnitManager::start_timer(), core::import_pose::pose_stream::streams_from_cmd_line(), protocols::wum::MPI_WorkUnitManager::TIMING_CPU, protocols::wum::MPI_WorkUnitManager::TIMING_IO_READ, and protocols::mpi_refinement::TR().

◆ max_lib_size()

core::Size protocols::mpi_refinement::MPI_Refinement::max_lib_size ( )

inlineprotected

References max_lib_size_.

Referenced by add_structures_to_library(), and set_max_lib_size().

◆ max_ref_lib_size()

core::Size protocols::mpi_refinement::MPI_Refinement::max_ref_lib_size ( )

inlineprotected

References max_ref_lib_size_.

Referenced by set_max_ref_lib_size().

◆ mpi_feedback()

const std::string& protocols::mpi_refinement::MPI_Refinement::mpi_feedback ( )

inlineprotected

References mpi_feedback_.

Referenced by set_mpi_feedback().

◆ mpi_resume()

const std::string& protocols::mpi_refinement::MPI_Refinement::mpi_resume ( )

inlineprotected

References mpi_resume_.

◆ print_library()

void protocols::mpi_refinement::MPI_Refinement::print_library	(	protocols::wum::SilentStructStore &	library,
		std::string const	prefix = `"LIB "`
	)

protected

References protocols::wum::SilentStructStore::begin(), protocols::wum::SilentStructStore::end(), fobj_, format_silent_struct(), native_given_, protocols::wum::SilentStructStore::store(), and protocols::mpi_refinement::TR().

Referenced by load_structures_from_cmdline_into_library().

◆ print_stats()

void protocols::mpi_refinement::MPI_Refinement::print_stats ( )

overrideprotectedvirtual

Print a line with general run statistics, now.

Reimplemented from protocols::wum::MPI_WorkUnitManager.

References core::chemical::element::F, library_central_, protocols::wum::SilentStructStore::mem_footprint(), n_batchrelax_, n_loophash_, total_metropolis_, total_metropolis_accepts_, total_structures_, total_structures_relax_, totaltime_batchrelax_, totaltime_loophash_, protocols::mpi_refinement::TR(), and protocols::wum::MPI_WorkUnitManager::wall_time().

◆ print_summary()

void protocols::mpi_refinement::MPI_Refinement::print_summary ( std::string const prefix = "SUMM " )

protected

References core::chemical::element::F, fobj_, protocols::wum::SilentStructStore::get_struct(), library_central_, protocols::wum::SilentStructStore::sort_by(), starttime_, and protocols::mpi_refinement::TR().

◆ report_time()

void protocols::mpi_refinement::MPI_Refinement::report_time ( ) const

protected

References starttime_, and protocols::mpi_refinement::TR().

◆ retag_library()

void protocols::mpi_refinement::MPI_Refinement::retag_library	(	protocols::wum::SilentStructStore &	store,
		std::string const	prefix
	)		const

protected

References protocols::wum::SilentStructStore::begin(), protocols::wum::SilentStructStore::end(), and protocols::mpi_refinement::TR().

◆ save_state()

void protocols::mpi_refinement::MPI_Refinement::save_state ( std::string prefix = "default" )

protected

References protocols::wum::WorkUnitManager::inbound(), library_central_, protocols::wum::mpi_rank(), protocols::wum::WorkUnitManager::outbound(), protocols::wum::SilentStructStore::serialize_to_file(), protocols::wum::SilentStructStore::size(), protocols::wum::WorkUnitQueue::size(), protocols::wum::MPI_WorkUnitManager::start_timer(), protocols::wum::MPI_WorkUnitManager::TIMING_CPU, protocols::wum::MPI_WorkUnitManager::TIMING_IO_WRITE, protocols::mpi_refinement::TR(), and protocols::wum::WorkUnitManager::write_queues_to_file().

Referenced by save_state_auto().

◆ save_state_auto()

void protocols::mpi_refinement::MPI_Refinement::save_state_auto ( )

protected

References ident_string_, last_save_state_, save_state(), save_state_interval_, and protocols::mpi_refinement::TR().

◆ score() [1/2]

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

protected

References core::io::silent::SilentStruct::get_energy().

◆ score() [2/2]

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

protected

Referenced by send_sortedpick_library_structs().

◆ send_random_library_struct()

void protocols::mpi_refinement::MPI_Refinement::send_random_library_struct	(	core::Size	dest_rank,
		core::Size	ssid
	)		const

protected

References protocols::wum::SilentStructStore::get_struct_random(), library_central_, protocols::wum::MPI_WorkUnitManager::send_MPI_workunit(), protocols::wum::SilentStructStore::size(), and protocols::mpi_refinement::TR().

◆ send_random_library_structs()

void protocols::mpi_refinement::MPI_Refinement::send_random_library_structs	(	core::Size	dest_rank,
		core::Size	nsend
	)

protected

References protocols::wum::SilentStructStore::get_struct(), library_central_, core::scoring::rg, protocols::wum::MPI_WorkUnitManager::send_MPI_workunit(), protocols::wum::SilentStructStore::size(), and protocols::mpi_refinement::TR().

◆ send_sortedpick_library_structs()

void protocols::mpi_refinement::MPI_Refinement::send_sortedpick_library_structs	(	core::Size	dest_rank,
		core::Size	nsend,
		std::string const	scorename,
		bool const	weighted,
		bool const	inverse = `false`,
		core::Real const	kT = `0.2`
	)

protected

References protocols::wum::SilentStructStore::begin(), protocols::cryst::denom(), protocols::wum::SilentStructStore::end(), core::chemical::element::F, protocols::wum::SilentStructStore::get_struct(), library_central_, core::scoring::rg, score(), protocols::wum::MPI_WorkUnitManager::send_MPI_workunit(), protocols::wum::SilentStructStore::size(), protocols::wum::SilentStructStore::sort_by(), and protocols::mpi_refinement::TR().

◆ set_defaults()

void protocols::mpi_refinement::MPI_Refinement::set_defaults ( )

◆ set_ident_string()

void protocols::mpi_refinement::MPI_Refinement::set_ident_string ( std::string new_ident )

inlineprotected

References ident_string_.

◆ set_max_lib_size()

void protocols::mpi_refinement::MPI_Refinement::set_max_lib_size ( core::Size max_lib_size )

inlineprotected

References max_lib_size(), and max_lib_size_.

◆ set_max_ref_lib_size()

void protocols::mpi_refinement::MPI_Refinement::set_max_ref_lib_size ( core::Size max_ref_lib_size )

inlineprotected

References max_ref_lib_size(), and max_ref_lib_size_.

◆ set_mpi_feedback()

void protocols::mpi_refinement::MPI_Refinement::set_mpi_feedback ( const std::string & mpi_feedback )

inlineprotected

References mpi_feedback(), and mpi_feedback_.

◆ setup_multi_objective()

void protocols::mpi_refinement::MPI_Refinement::setup_multi_objective ( )

protected

◆ shave_library()

void protocols::mpi_refinement::MPI_Refinement::shave_library	(	protocols::wum::SilentStructStore &	new_structs,
		std::string const	scorename,
		core::Real const	frac
	)		const

protected

References protocols::wum::SilentStructStore::size(), protocols::wum::SilentStructStore::sort_by(), protocols::wum::SilentStructStore::store(), and protocols::mpi_refinement::TR().

◆ totaltime_loophash()

core::Size& protocols::mpi_refinement::MPI_Refinement::totaltime_loophash ( )

inlineprotected

References totaltime_loophash_.

◆ update_library_NSGAII()

void protocols::mpi_refinement::MPI_Refinement::update_library_NSGAII ( protocols::wum::SilentStructStore & new_structs )

protected

Member Data Documentation

◆ fobj_

MultiObjectiveOP protocols::mpi_refinement::MPI_Refinement::fobj_

protected

Referenced by add_structure_to_library(), add_structure_to_library_add_n_replace(), add_structure_to_library_single_replace(), add_structures_to_library(), format_silent_struct(), load_structures_from_cmdline_into_library(), print_library(), print_summary(), and set_defaults().

◆ ident_string_

std::string protocols::mpi_refinement::MPI_Refinement::ident_string_

private

Referenced by save_state_auto(), set_defaults(), and set_ident_string().

◆ jobname_

std::string protocols::mpi_refinement::MPI_Refinement::jobname_

private

Referenced by dump_structures(), and set_defaults().

◆ last_save_state_

core::Size protocols::mpi_refinement::MPI_Refinement::last_save_state_

private

Referenced by save_state_auto(), and set_defaults().

◆ library_central_

protocols::wum::SilentStructStore protocols::mpi_refinement::MPI_Refinement::library_central_

private

Referenced by add_structure_to_library_add_n_replace(), add_structure_to_library_direct(), add_structure_to_library_single_replace(), add_structures_to_library(), library_central(), limit_library(), load_state(), load_structures_from_cmdline_into_library(), print_stats(), print_summary(), save_state(), send_random_library_struct(), send_random_library_structs(), and send_sortedpick_library_structs().

◆ library_ref_

protocols::wum::SilentStructStore protocols::mpi_refinement::MPI_Refinement::library_ref_

private

Referenced by library_ref().

◆ max_lib_size_

core::Size protocols::mpi_refinement::MPI_Refinement::max_lib_size_

private

Referenced by limit_library(), load_structures_from_cmdline_into_library(), max_lib_size(), set_defaults(), and set_max_lib_size().

◆ max_ref_lib_size_

core::Size protocols::mpi_refinement::MPI_Refinement::max_ref_lib_size_

private

Referenced by max_ref_lib_size(), set_defaults(), and set_max_ref_lib_size().

◆ mpi_feedback_

std::string protocols::mpi_refinement::MPI_Refinement::mpi_feedback_

private

Referenced by add_structure_to_library(), mpi_feedback(), set_defaults(), and set_mpi_feedback().

◆ mpi_metropolis_temp_

core::Real protocols::mpi_refinement::MPI_Refinement::mpi_metropolis_temp_

private

Referenced by add_structure_to_library_single_replace(), and set_defaults().

◆ mpi_resume_

std::string protocols::mpi_refinement::MPI_Refinement::mpi_resume_

private

Referenced by mpi_resume(), and set_defaults().

◆ n_batchrelax_

core::Size protocols::mpi_refinement::MPI_Refinement::n_batchrelax_

protected

Referenced by print_stats().

◆ n_loophash_

core::Size protocols::mpi_refinement::MPI_Refinement::n_loophash_

protected

Referenced by print_stats().

◆ native_given_

bool protocols::mpi_refinement::MPI_Refinement::native_given_

protected

Referenced by format_silent_struct(), load_structures_from_cmdline_into_library(), print_library(), and set_defaults().

◆ native_pose_

core::pose::Pose protocols::mpi_refinement::MPI_Refinement::native_pose_

protected

Referenced by load_structures_from_cmdline_into_library(), and set_defaults().

◆ objective_function_

std::string protocols::mpi_refinement::MPI_Refinement::objective_function_

private

◆ pose0_

core::pose::Pose protocols::mpi_refinement::MPI_Refinement::pose0_

protected

Referenced by load_structures_from_cmdline_into_library(), and set_defaults().

◆ rms_limit_

core::Real protocols::mpi_refinement::MPI_Refinement::rms_limit_

private

Referenced by set_defaults().

◆ save_state_interval_

core::Size protocols::mpi_refinement::MPI_Refinement::save_state_interval_

private

Referenced by save_state_auto(), and set_defaults().

◆ sim_replace_obj_

std::string protocols::mpi_refinement::MPI_Refinement::sim_replace_obj_

private

Referenced by add_structure_to_library_add_n_replace(), limit_library(), and set_defaults().

◆ starttime_

core::Size protocols::mpi_refinement::MPI_Refinement::starttime_

protected

Referenced by print_summary(), report_time(), and set_defaults().

◆ total_metropolis_

core::Size protocols::mpi_refinement::MPI_Refinement::total_metropolis_

protected

Referenced by add_structure_to_library_single_replace(), and print_stats().

◆ total_metropolis_accepts_

core::Size protocols::mpi_refinement::MPI_Refinement::total_metropolis_accepts_

protected

Referenced by add_structure_to_library_single_replace(), and print_stats().

◆ total_structures_

core::Size protocols::mpi_refinement::MPI_Refinement::total_structures_

protected

Referenced by print_stats().

◆ total_structures_relax_

core::Size protocols::mpi_refinement::MPI_Refinement::total_structures_relax_

protected

Referenced by print_stats().

◆ totaltime_batchrelax_

core::Size protocols::mpi_refinement::MPI_Refinement::totaltime_batchrelax_

protected

Referenced by print_stats().

◆ totaltime_loophash_

core::Size protocols::mpi_refinement::MPI_Refinement::totaltime_loophash_

protected

Referenced by print_stats(), and totaltime_loophash().

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

src/protocols/mpi_refinement/MPI_Refinement.hh
src/protocols/mpi_refinement/MPI_Refinement.cc

Protected Attributes
MultiObjectiveOP	fobj_

core::Size	starttime_

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_

bool	native_given_

core::pose::Pose	native_pose_

core::pose::Pose	pose0_

Public Member Functions

Protected Member Functions

Protected Attributes

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ MPI_Refinement()

◆ ~MPI_Refinement()

Member Function Documentation

◆ add_structure_to_library()

◆ add_structure_to_library_add_n_replace()

◆ add_structure_to_library_direct()

◆ add_structure_to_library_single_replace()

◆ add_structures_to_library()

◆ dump_structures()

◆ format_silent_struct() [1/2]

◆ format_silent_struct() [2/2]

◆ library_central()

◆ library_ref()

◆ limit_library()

◆ load_state()

◆ load_structures_from_cmdline_into_library()

◆ max_lib_size()

◆ max_ref_lib_size()

◆ mpi_feedback()

◆ mpi_resume()

◆ print_library()

◆ print_stats()

◆ print_summary()

◆ report_time()

◆ retag_library()

◆ save_state()

◆ save_state_auto()

◆ score() [1/2]

◆ score() [2/2]

◆ send_random_library_struct()

◆ send_random_library_structs()

◆ send_sortedpick_library_structs()

◆ set_defaults()

◆ set_ident_string()

◆ set_max_lib_size()

◆ set_max_ref_lib_size()

◆ set_mpi_feedback()

◆ setup_multi_objective()

◆ shave_library()

◆ totaltime_loophash()

◆ update_library_NSGAII()

Member Data Documentation

◆ fobj_

◆ ident_string_

◆ jobname_

◆ last_save_state_

◆ library_central_

◆ library_ref_

◆ max_lib_size_

◆ max_ref_lib_size_

◆ mpi_feedback_

◆ mpi_metropolis_temp_

◆ mpi_resume_

◆ n_batchrelax_

◆ n_loophash_

◆ native_given_

◆ native_pose_

◆ objective_function_

◆ pose0_

◆ rms_limit_

◆ save_state_interval_

◆ sim_replace_obj_

◆ starttime_

◆ total_metropolis_

◆ total_metropolis_accepts_

◆ total_structures_

◆ total_structures_relax_

◆ totaltime_batchrelax_

◆ totaltime_loophash_