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protocols::loophash::MPI_LoopHashRefine Class Reference

#include <MPI_LoopHashRefine.hh>

Inheritance diagram for protocols::loophash::MPI_LoopHashRefine:
Inheritance graph
[legend]

Public Member Functions

 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
 
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)
 
WorkUnitQueueoutbound ()
 
WorkUnitQueueinbound ()
 
const WorkUnitQueueoutbound () const
 
const WorkUnitQueueinbound () const
 

Protected Member Functions

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="")
 
virtual bool add_structure_to_library (core::io::silent::SilentStruct &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 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::Sizetotaltime_loophash ()
 
protocols::wum::SilentStructStorelibrary_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 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::WorkUnitListwork_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...
 

Protected Attributes

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_
 

Private Attributes

core::Size max_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_
 
core::Size last_save_state_
 
std::string ident_string_
 

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

protocols::loophash::MPI_LoopHashRefine::MPI_LoopHashRefine ( char  machine_letter)

References set_defaults().

protocols::loophash::MPI_LoopHashRefine::~MPI_LoopHashRefine ( )
overridedefault

Member Function Documentation

bool protocols::loophash::MPI_LoopHashRefine::add_structure_to_library ( core::io::silent::SilentStruct pss,
std::string  add_algorithm = "" 
)
protectedvirtual
bool protocols::loophash::MPI_LoopHashRefine::add_structure_to_library_add_n_replace ( core::io::silent::SilentStruct pss)
protected
bool protocols::loophash::MPI_LoopHashRefine::add_structure_to_library_direct ( core::io::silent::SilentStruct pss)
protected
bool protocols::loophash::MPI_LoopHashRefine::add_structure_to_library_single_replace ( core::io::silent::SilentStruct pss)
protected
bool protocols::loophash::MPI_LoopHashRefine::add_structures_to_library ( protocols::wum::SilentStructStore new_structs,
std::string  add_algorithm = "" 
)
protectedvirtual
void protocols::loophash::MPI_LoopHashRefine::dump_structures ( const protocols::wum::SilentStructStore new_structs,
bool  score_only = true 
) const
protected
std::string protocols::loophash::MPI_LoopHashRefine::format_silent_struct ( const core::io::silent::SilentStructOP ss) const
protected
std::string protocols::loophash::MPI_LoopHashRefine::format_silent_struct ( const core::io::silent::SilentStruct ss) const
protected
protocols::wum::SilentStructStore& protocols::loophash::MPI_LoopHashRefine::library_central ( )
inlineprotected

References library_central_.

void protocols::loophash::MPI_LoopHashRefine::limit_library ( )
protected
void protocols::loophash::MPI_LoopHashRefine::load_state ( std::string  prefix = "default")
protected
void protocols::loophash::MPI_LoopHashRefine::load_structures_from_cmdline_into_library ( core::Size  structure_read_offset)
protected
core::Size protocols::loophash::MPI_LoopHashRefine::max_lib_size ( )
inlineprotected

References max_lib_size_.

Referenced by set_max_lib_size().

const std::string& protocols::loophash::MPI_LoopHashRefine::mpi_feedback ( )
inlineprotected

References mpi_feedback_.

Referenced by set_mpi_feedback().

const std::string& protocols::loophash::MPI_LoopHashRefine::mpi_resume ( )
inlineprotected

References mpi_resume_.

core::Real protocols::loophash::MPI_LoopHashRefine::objective_function ( const core::io::silent::SilentStructOP ss) const
protected
core::Real protocols::loophash::MPI_LoopHashRefine::objective_function ( const core::io::silent::SilentStruct ss) const
protected
void protocols::loophash::MPI_LoopHashRefine::print_library ( )
protected
void protocols::loophash::MPI_LoopHashRefine::print_stats ( )
overrideprotectedvirtual
void protocols::loophash::MPI_LoopHashRefine::save_state ( std::string  prefix = "default")
protected
void protocols::loophash::MPI_LoopHashRefine::save_state_auto ( )
protected
core::Real protocols::loophash::MPI_LoopHashRefine::score ( const core::io::silent::SilentStructOP ss) const
protected
core::Real protocols::loophash::MPI_LoopHashRefine::score ( const core::io::silent::SilentStruct ss) const
protected
void protocols::loophash::MPI_LoopHashRefine::send_random_library_struct ( core::Size  dest_rank,
core::Size  ssid 
) const
protected
void protocols::loophash::MPI_LoopHashRefine::set_defaults ( )
void protocols::loophash::MPI_LoopHashRefine::set_ident_string ( std::string  new_ident)
inlineprotected

References ident_string_.

void protocols::loophash::MPI_LoopHashRefine::set_max_lib_size ( core::Size  max_lib_size)
inlineprotected

References max_lib_size(), and max_lib_size_.

void protocols::loophash::MPI_LoopHashRefine::set_mpi_feedback ( const std::string &  mpi_feedback)
inlineprotected

References mpi_feedback(), and mpi_feedback_.

core::Size& protocols::loophash::MPI_LoopHashRefine::totaltime_loophash ( )
inlineprotected

References totaltime_loophash_.

Member Data Documentation

std::string protocols::loophash::MPI_LoopHashRefine::ident_string_
private
std::string protocols::loophash::MPI_LoopHashRefine::jobname_
private

Referenced by dump_structures(), and set_defaults().

core::Size protocols::loophash::MPI_LoopHashRefine::last_save_state_
private

Referenced by save_state_auto(), and set_defaults().

protocols::wum::SilentStructStore protocols::loophash::MPI_LoopHashRefine::library_central_
private
core::Size protocols::loophash::MPI_LoopHashRefine::max_lib_size_
private
std::string protocols::loophash::MPI_LoopHashRefine::mpi_feedback_
private
core::Real protocols::loophash::MPI_LoopHashRefine::mpi_metropolis_temp_
private
std::string protocols::loophash::MPI_LoopHashRefine::mpi_resume_
private

Referenced by mpi_resume(), and set_defaults().

core::Size protocols::loophash::MPI_LoopHashRefine::n_batchrelax_
protected

Referenced by print_stats().

core::Size protocols::loophash::MPI_LoopHashRefine::n_loophash_
protected

Referenced by print_stats().

std::string protocols::loophash::MPI_LoopHashRefine::objective_function_
private

Referenced by objective_function(), and set_defaults().

core::Real protocols::loophash::MPI_LoopHashRefine::rms_limit_
private
core::Size protocols::loophash::MPI_LoopHashRefine::save_state_interval_
private

Referenced by save_state_auto(), and set_defaults().

core::Size protocols::loophash::MPI_LoopHashRefine::total_metropolis_
protected
core::Size protocols::loophash::MPI_LoopHashRefine::total_metropolis_accepts_
protected
core::Size protocols::loophash::MPI_LoopHashRefine::total_structures_
protected

Referenced by print_stats().

core::Size protocols::loophash::MPI_LoopHashRefine::total_structures_relax_
protected

Referenced by print_stats().

core::Size protocols::loophash::MPI_LoopHashRefine::totaltime_batchrelax_
protected

Referenced by print_stats().

core::Size protocols::loophash::MPI_LoopHashRefine::totaltime_loophash_
protected

Referenced by print_stats(), and totaltime_loophash().


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