Keep track of move statistics at different temperature levels. More...

#include <MultiTempTrialCounter.hh>

Public Member Functions
	MultiTempTrialCounter (TemperatureControllerCOP)
	Default constructor. More...

	~MultiTempTrialCounter ()
	Default destructor. More...

void	reset ()
	Set all counters for all temperatures to zero. More...

void	reset_temp_controller (TemperatureControllerCOP)
	Set the temperature controller. More...

void	count_trial (std::string const &tag)
	Record when a move of the given type was attempted. More...

void	count_accepted (std::string const &tag)
	Record when a move of the given type was accepted. More...

void	count_energy_drop (std::string const &tag, core::Real drop)
	Record when a move of the given type led to the given energy drop. More...

void	collect ()
	Copy all statistics to the root node, if MPI is enabled. More...

protocols::moves::TrialCounter const &	temp_level (core::Size) const
	Return const access to the TrialCounter for the given temperature level. More...

core::Size	num_temp_levels () const
	Return the number of temperature levels recorded by this observer. More...

core::Size	total_trials () const
	Return how many trials have been recorded for all moves and all temperatures. More...

core::Size	trial (std::string const &tag) const
	Return how many times the given move was attempted for all temperatures. More...

core::Size	accepted (std::string const &tag) const
	Return how many times the given move was accepted for all temperatures. More...

core::Real	energy_drop (std::string const &tag) const
	Return the average drop in energy effected by this move for all temperatures. More...

virtual utility::vector1 < std::string > const	tags () const
	Return the tag name for any move recorded at any temperature. More...

void	show (std::ostream &, std::string line_header="", bool with_end_line=true) const
	Write acceptance rates for each move at each temperature to the given stream. More...

void	write_to_file (std::string const &file, std::string const &tag) const
	Write acceptance rates for each move at each temperature to the given file. More...

Public Member Functions inherited from protocols::moves::TrialCounter
	TrialCounter ()

void	show () const

Private Member Functions
protocols::moves::TrialCounter &	get_current_counter ()
	Return a reference to the TrialCounter representing the current temperature level. Some sanity checks are done in debug mode. More...

void	write_to_stream (std::ostream &, std::string const &tag) const
	Help write the trial counters to the given stream. More...

Private Attributes
TemperatureControllerCOP	temp_controller_

utility::vector1 < protocols::moves::TrialCounter >	counters_

Detailed Description

Keep track of move statistics at different temperature levels.

Moves are more likely to be accepted at higher temperatures, so it doesn't make sense to lump all the moves made at different temperatures into the same statistics. Since the default TrialCounter used by MonteCarlo is agnostic to the temperature, this class is provided as a drop-in replacement. Use MonteCarlo.set_counter() to replace the default counter with a MultiTempTrialCounter. Once the simulation is complete, use temp_level() to return the move statistics for the given temperature level. The trial(), accepted(), and energy_drop() method are provided to satisfy the TrialCounter interface, but are not meaningful because they merge the results from all the different temperatures.

Constructor & Destructor Documentation

protocols::canonical_sampling::MultiTempTrialCounter::MultiTempTrialCounter ( TemperatureControllerCOP tc )

Default constructor.

If the number of temperature levels managed by the controller changes after this object is constructed, reset() must be called.

References reset().

protocols::canonical_sampling::MultiTempTrialCounter::~MultiTempTrialCounter ( )

Default destructor.

Member Function Documentation

Size protocols::canonical_sampling::MultiTempTrialCounter::accepted ( std::string const & tag ) const

virtual

Return how many times the given move was accepted for all temperatures.

Reimplemented from protocols::moves::TrialCounter.

References protocols::moves::TrialCounter::accepted(), and counters_.

void protocols::canonical_sampling::MultiTempTrialCounter::collect ( )

Copy all statistics to the root node, if MPI is enabled.

References utility_exit_with_message.

void protocols::canonical_sampling::MultiTempTrialCounter::count_accepted ( std::string const & tag )

virtual

Record when a move of the given type was accepted.

Reimplemented from protocols::moves::TrialCounter.

References protocols::moves::TrialCounter::count_accepted(), and get_current_counter().

void protocols::canonical_sampling::MultiTempTrialCounter::count_energy_drop	(	std::string const &	tag,
		core::Real	drop
	)

virtual

Record when a move of the given type led to the given energy drop.

Reimplemented from protocols::moves::TrialCounter.

References protocols::moves::TrialCounter::count_energy_drop(), and get_current_counter().

void protocols::canonical_sampling::MultiTempTrialCounter::count_trial ( std::string const & tag )

virtual

Record when a move of the given type was attempted.

Reimplemented from protocols::moves::TrialCounter.

References protocols::moves::TrialCounter::count_trial(), and get_current_counter().

Real protocols::canonical_sampling::MultiTempTrialCounter::energy_drop ( std::string const & tag ) const

virtual

Return the average drop in energy effected by this move for all temperatures.

Reimplemented from protocols::moves::TrialCounter.

References counters_, and protocols::moves::TrialCounter::energy_drop().

TrialCounter & protocols::canonical_sampling::MultiTempTrialCounter::get_current_counter ( )

private

Return a reference to the TrialCounter representing the current temperature level. Some sanity checks are done in debug mode.

See also: count_trial(); count_accepted(); count_energy_drop()

References counters_, and temp_controller_.

Referenced by count_accepted(), count_energy_drop(), and count_trial().

Size protocols::canonical_sampling::MultiTempTrialCounter::num_temp_levels ( ) const

Return the number of temperature levels recorded by this observer.

References counters_.

void protocols::canonical_sampling::MultiTempTrialCounter::reset ( )

virtual

Set all counters for all temperatures to zero.

Reimplemented from protocols::moves::TrialCounter.

References counters_, and temp_controller_.

Referenced by MultiTempTrialCounter(), and reset_temp_controller().

void protocols::canonical_sampling::MultiTempTrialCounter::reset_temp_controller ( TemperatureControllerCOP temp_controller )

Set the temperature controller.

References reset(), and temp_controller_.

void protocols::canonical_sampling::MultiTempTrialCounter::show	(	std::ostream &	os,
		std::string	line_header = `""`,
		bool	with_end_line = `true`
	)		const

virtual

Write acceptance rates for each move at each temperature to the given stream.

Reimplemented from protocols::moves::TrialCounter.

References write_to_stream().

vector1< string > const protocols::canonical_sampling::MultiTempTrialCounter::tags ( ) const

virtual

Return the tag name for any move recorded at any temperature.

Reimplemented from protocols::moves::TrialCounter.

References counters_, and protocols::moves::TrialCounter::tags().

TrialCounter const & protocols::canonical_sampling::MultiTempTrialCounter::temp_level ( core::Size level ) const

Return const access to the TrialCounter for the given temperature level.

References counters_, and temp_controller_.

Size protocols::canonical_sampling::MultiTempTrialCounter::total_trials ( ) const

virtual

Return how many trials have been recorded for all moves and all temperatures.

Reimplemented from protocols::moves::TrialCounter.

References counters_, and protocols::moves::TrialCounter::total_trials().

Size protocols::canonical_sampling::MultiTempTrialCounter::trial ( std::string const & tag ) const

virtual

Return how many times the given move was attempted for all temperatures.

Reimplemented from protocols::moves::TrialCounter.

References counters_, and protocols::moves::TrialCounter::trial().

void protocols::canonical_sampling::MultiTempTrialCounter::write_to_file	(	std::string const &	file,
		std::string const &	tag
	)		const

Write acceptance rates for each move at each temperature to the given file.

References out, and write_to_stream().

void protocols::canonical_sampling::MultiTempTrialCounter::write_to_stream	(	std::ostream &	os,
		std::string const &	tag
	)		const

private

Help write the trial counters to the given stream.

See also: show(); write_to_file()

References counters_, protocols::abinitio::abscript::I, and temp_controller_.

Referenced by show(), and write_to_file().

Member Data Documentation

utility::vector1< protocols::moves::TrialCounter > protocols::canonical_sampling::MultiTempTrialCounter::counters_

private

Referenced by accepted(), energy_drop(), get_current_counter(), num_temp_levels(), reset(), tags(), temp_level(), total_trials(), trial(), and write_to_stream().

TemperatureControllerCOP protocols::canonical_sampling::MultiTempTrialCounter::temp_controller_

private

Referenced by get_current_counter(), reset(), reset_temp_controller(), temp_level(), and write_to_stream().

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

symlinks/rosetta/src/protocols/canonical_sampling/MultiTempTrialCounter.hh
symlinks/rosetta/src/protocols/canonical_sampling/MultiTempTrialCounter.cc

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation