#include <ParallelTempering.hh>

Inheritance diagram for protocols::canonical_sampling::ParallelTempering:

Public Member Functions
	ParallelTempering ()
	Default constructor. More...

	~ParallelTempering () override
	Non-trivial destructor used to free some C-style arrays. More...

	ParallelTempering (ParallelTempering const &)
	Copy constructor. More...

ParallelTempering &	operator= (ParallelTempering const &)
	Assignment operator. More...

void	apply (core::pose::Pose &) override

protocols::moves::MoverOP	clone () const override
	Return a clone of the Mover object. More...

protocols::moves::MoverOP	fresh_instance () const override
	Generates a new Mover object freshly created with the default ctor. More...

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data, protocols::filters::Filters_map const &filters, protocols::moves::Movers_map const &movers, core::pose::Pose const &pose) override
	Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...

core::Real	temperature_move (core::Real score) override
	Execute the temperature move. More...

void	initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size cycle) override
	Callback executed before any Monte Carlo trials are attempted. More...

void	finalize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover) override
	Callback executed after all Monte Carlo trials are completed. More...

std::string	get_name () const override
	Each derived class must specify its name. The class name. More...

Public Member Functions inherited from protocols::canonical_sampling::TemperingBase
	TemperingBase ()
	Default constructor. More...

	TemperingBase (TemperingBase const &)
	Copy constructor. More...

void	apply (core::pose::Pose &) override
	No-op implemented only to satisfy the Mover interface. More...

std::string	get_name () const override
	Return the name of this class. More...

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data, protocols::filters::Filters_map const &filters, protocols::moves::Movers_map const &movers, core::pose::Pose const &pose) override
	Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...

void	initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size cycle) override
	Callback executed before any Monte Carlo trials are attempted. More...

void	initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size level, core::Real temperature, core::Size cycle) override

void	observe_after_metropolis (protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover) override
	Callback executed after the Metropolis criterion is evaluated. More...

void	finalize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover) override
	Callback executed after all Monte Carlo trials are completed. More...

core::Real	temperature () const override
	Return the temperature of the underlying MonteCarlo object. More...

core::Real	temperature (core::Size level) const override
	Return the temperature of the given level. More...

core::Size	temperature_level () const override
	Return the current temperature level. More...

core::Size	n_temp_levels () const override
	Return the number of temperature levels used by this controller. More...

Public Member Functions inherited from protocols::canonical_sampling::TemperatureController
	TemperatureController ()
	Default constructor. More...

	TemperatureController (TemperatureController const &)
	Copy constructor. More...

bool	reinitialize_for_each_job () const override
	Return false. This class does not need to be reinitialized for each job. More...

bool	reinitialize_for_new_input () const override
	Return false. This class does not need to be reinitialized for new input. More...

virtual core::Real	temperature_move (core::pose::Pose &pose)
	Execute a temperature move which depends on the current pose. More...

virtual GridCoord	level_2_grid_coord (core::Size level) const

virtual core::Size	exchange_grid_dim () const

virtual core::Size	nlevels_per_dim (core::Size) const

protocols::moves::MonteCarloCOP	monte_carlo () const
	Return const access to the MonteCarlo object being controlled. More...

virtual bool	finished_simulation (core::Size trials, core::Size ntrials)
	Return true if the simulation has been completed. More...

virtual void	set_monte_carlo (protocols::moves::MonteCarloOP monte_carlo)
	Set the MonteCarlo object to be controlled. More...

Public Member Functions inherited from protocols::canonical_sampling::ThermodynamicObserver
	ThermodynamicObserver ()
	Default constructor. More...

	~ThermodynamicObserver () override
	Destructor. More...

void	apply (core::pose::Pose &) override
	Callback executed after each move is made. More...

virtual bool	restart_simulation (core::pose::Pose &, MetropolisHastingsMover &, core::Size &, core::Size &, core::Real &)
	Attempt to restart the last simulation that was recorded by this observer. More...

virtual bool	requires_pose ()
	Return false if this observer does not require a valid pose. TrialCounterObserver is an example of such an observer. More...

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

	~Mover () override

virtual MoverOP	create ()

MoverCOP	get_self_ptr () const

MoverOP	get_self_ptr ()

MoverCAP	get_self_weak_ptr () const

MoverAP	get_self_weak_ptr ()

	Mover (std::string const &type_name)
	sets the type for a mover; name_ has been removed (2010/05/14) More...

	Mover (Mover const &other)

Mover &	operator= (Mover const &other)
	assignment operator More...

virtual core::Real	last_proposal_density_ratio ()

std::string const &	type () const

void	set_type (std::string const &setting)

std::string	get_current_tag () const
	A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More...

virtual void	set_current_tag (std::string const &new_tag)

virtual void	set_input_pose (PoseCOP pose)
	setter for poses contained for rms More...

virtual void	set_native_pose (PoseCOP pose)
	setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More...

PoseCOP	get_input_pose () const

PoseCOP	get_native_pose () const

virtual void	test_move (Pose &pose)
	: Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More...

void	type (const std::string &type_in)

std::string	get_type () const

MoverStatus	get_last_move_status () const
	end parser interface, start Job Distributor interface///////////// More...

void	reset_status ()
	resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More...

virtual core::pose::PoseOP	get_additional_output ()
	Mechanism by which a mover may return multiple output poses from a single input pose. More...

virtual void	clear_info ()
	Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More...

virtual Strings &	info ()
	non-const accessor More...

virtual Strings const &	info () const
	const accessor More...

void	set_current_job (protocols::jobdist::BasicJobCOP job)

jobdist::BasicJobCOP	get_current_job () const

virtual void	show (std::ostream &output=std::cout) const
	Outputs details about the Mover, including current settings. More...

Static Public Member Functions
static void	register_options ()

static std::string	mover_name ()

static void	provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)

Static Public Member Functions inherited from protocols::canonical_sampling::TemperingBase
static void	attributes_for_tempering_base (utility::tag::AttributeList &, utility::tag::XMLSchemaDefinition &)

static void	register_options ()
	Register the options used by this mover with the global options system. More...

Static Public Member Functions inherited from protocols::moves::Mover
static std::string	name ()

static void	register_options ()
	Overload this static method if you access options within the mover. More...

Protected Member Functions
void	set_defaults ()
	handling of options including command-line More...

void	init_from_options () override
	Assigns user specified values to primitive members using command line options. More...

int	rank ()

Protected Member Functions inherited from protocols::canonical_sampling::TemperingBase
void	set_defaults ()
	Help the constructor initialize the object. More...

virtual bool	initialize_from_file (std::string const &filename)
	Initialize temperatures and weights from a file. More...

virtual void	write_to_file (std::string const &file_in, std::string const &output_name, utility::vector1< core::Real > const &wcounts)
	Save temperatures and weights to a file. More...

bool	check_temp_consistency ()
	Assert that the current temperature of the MonteCarlo object agrees with the current temperature level of this object. More...

virtual bool	time_for_temp_move ()
	Return true if a temperature move should be made on this iteration. More...

void	reset_temp_counter ()

core::Size	current_temp () const
	Return the current temperature level. Identical to temperature_level() as far as I can tell. More...

void	clear ()
	Forget all temperature levels and return to an uninitialized state. More...

void	set_temperatures (utility::vector1< core::Real > const &)
	Explicitly set the temperature levels. More...

virtual void	set_current_temp (core::Size new_temp)
	Set the temperature to the given level. More...

bool	stats_line_output () const
	Return true if a statistics summary should be written. More...

bool	stats_silent_output () const
	Return true if a statistics summary should be inserted into a silent file. More...

std::string const &	stats_file () const
	Return the name of the silent file into which statistics should be recorded. More...

void	generate_temp_range (core::Real temp_low, core::Real temp_high, core::Size n_levels, InterpolationType interpolation=linear)
	Explicitly set the temperature levels by interpolating the given parameters. More...

MultiTemperatureTrialCounter &	trial_counter ()

Protected Member Functions inherited from protocols::canonical_sampling::TemperatureController
protocols::moves::MonteCarloOP	monte_carlo ()
	Return non-const access to the MonteCarlo object being controlled. More...

Protected Member Functions inherited from protocols::moves::Mover
void	set_last_move_status (MoverStatus status)
	nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More...

Private Types
typedef TemperingBase	Parent

typedef utility::vector1 < std::pair< int, int > >	ExchangeSchedule

Private Member Functions
void	deallocate_buffers ()

void	allocate_buffers (core::Size)

void	setup_exchange_schedule (Size nlevels)

void	shuffle_temperatures (const double *energies)

Private Attributes
int	rank_

utility::vector0 < ExchangeSchedule >	exchange_schedules_

core::Size	last_exchange_schedule_

double *	last_energies_

int *	rank2tlevel_

int *	tlevel2rank_

std::map< std::pair< int, int > , core::Size >	exchange_attempts_

std::map< std::pair< int, int > , core::Size >	exchange_accepts_

clock_t	start_time_

clock_t	total_mpi_wait_time_

Static Private Attributes
static bool	options_registered_

Additional Inherited Members
Public Types inherited from protocols::canonical_sampling::TemperatureController
typedef utility::vector1 < core::Size >	GridCoord

Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP	TagCOP

typedef core::pose::Pose	Pose

typedef core::pose::PoseCOP	PoseCOP

typedef protocols::filters::Filters_map	Filters_map

typedef std::list< std::string >	Strings

Protected Attributes inherited from protocols::canonical_sampling::TemperingBase
utility::vector1< core::Real >	temperatures_
	Temperature levels. More...

core::Size	temperature_stride_
	Frequency for attempting temperature moves (e.g. once every `io_stride_` steps). More...

core::Size	io_stride_
	Frequency with which statistics should be written (e.g. once every `io_stride_` steps). More...

bool	trust_current_temp_
	If false, look for current temperature in monte_carlo_ before each move. Set to true by default. More...

bool	stats_line_output_
	If true, a statistics summary will be written. More...

bool	stats_silent_output_
	If true, the statistics summary will be inserted in a silent file. More...

std::string	stats_file_
	Name of the silent file used for writing statistics. More...

bool	instance_initialized_
	If false, init_from_options() will be called before the simulation starts. More...

core::Size	current_temp_
	Current temperature level. Not the current temperature! More...

core::Size	temp_trial_count_
	Number of times time_for_temp_move() has been called. This method is meant to be called every time temperature_move() is called. More...

MultiTemperatureTrialCounter	trial_counter_

Detailed Description

The only way to set the temperature range used for simulated annealing is to use the command line. The relevant options are:

-tempering::temp::range <low> <high>

-tempering::temp::low <low> -tempering::temp::high <high>

Member Typedef Documentation

typedef utility::vector1<std::pair<int, int> > protocols::canonical_sampling::ParallelTempering::ExchangeSchedule

private

typedef TemperingBase protocols::canonical_sampling::ParallelTempering::Parent

private

Constructor & Destructor Documentation

protocols::canonical_sampling::ParallelTempering::ParallelTempering ( )

Default constructor.

References set_defaults().

protocols::canonical_sampling::ParallelTempering::~ParallelTempering ( )

override

Non-trivial destructor used to free some C-style arrays.

References deallocate_buffers().

protocols::canonical_sampling::ParallelTempering::ParallelTempering ( ParallelTempering const & other )

Copy constructor.

Member Function Documentation

void protocols::canonical_sampling::ParallelTempering::allocate_buffers ( core::Size nlevels )

private

References deallocate_buffers(), last_energies_, rank2tlevel_, tlevel2rank_, and protocols::canonical_sampling::tr().

Referenced by initialize_simulation(), and operator=().

void protocols::canonical_sampling::ParallelTempering::apply ( core::pose::Pose & )

inlineoverridevirtual

Implements protocols::moves::Mover.

protocols::moves::MoverOP protocols::canonical_sampling::ParallelTempering::clone ( ) const

overridevirtual

Return a clone of the Mover object.

clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.

Reimplemented from protocols::moves::Mover.

void protocols::canonical_sampling::ParallelTempering::deallocate_buffers ( )

private

References last_energies_, rank2tlevel_, and tlevel2rank_.

Referenced by allocate_buffers(), finalize_simulation(), operator=(), and ~ParallelTempering().

void protocols::canonical_sampling::ParallelTempering::finalize_simulation	(	core::pose::Pose &	,
		protocols::canonical_sampling::MetropolisHastingsMover const &
	)

overridevirtual

Callback executed after all Monte Carlo trials are completed.

Reimplemented from protocols::canonical_sampling::ThermodynamicObserver.

References core::pose::motif::a(), protocols::match::upstream::b, deallocate_buffers(), exchange_accepts_, exchange_attempts_, protocols::canonical_sampling::TemperingBase::finalize_simulation(), protocols::canonical_sampling::TemperingBase::n_temp_levels(), rank(), start_time_, protocols::canonical_sampling::TemperingBase::temperature(), total_mpi_wait_time_, and protocols::canonical_sampling::tr().

protocols::moves::MoverOP protocols::canonical_sampling::ParallelTempering::fresh_instance ( ) const

overridevirtual

Generates a new Mover object freshly created with the default ctor.

fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.

Reimplemented from protocols::moves::Mover.

std::string protocols::canonical_sampling::ParallelTempering::get_name ( ) const

overridevirtual

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

References mover_name().

void protocols::canonical_sampling::ParallelTempering::init_from_options ( )

overrideprotectedvirtual

Assigns user specified values to primitive members using command line options.

Reimplemented from protocols::canonical_sampling::TemperingBase.

References protocols::canonical_sampling::TemperingBase::init_from_options().

void protocols::canonical_sampling::ParallelTempering::initialize_simulation	(	core::pose::Pose &	,
		protocols::canonical_sampling::MetropolisHastingsMover const &	,
		core::Size
	)

overridevirtual

Callback executed before any Monte Carlo trials are attempted.

Reimplemented from protocols::canonical_sampling::ThermodynamicObserver.

References allocate_buffers(), protocols::canonical_sampling::TemperingBase::initialize_simulation(), last_exchange_schedule_, protocols::canonical_sampling::TemperingBase::n_temp_levels(), rank2tlevel_, rank_, protocols::canonical_sampling::TemperingBase::set_current_temp(), setup_exchange_schedule(), start_time_, total_mpi_wait_time_, and protocols::canonical_sampling::tr().

std::string protocols::canonical_sampling::ParallelTempering::mover_name ( )

static

Referenced by get_name(), protocols::canonical_sampling::ParallelTemperingCreator::keyname(), and provide_xml_schema().

ParallelTempering & protocols::canonical_sampling::ParallelTempering::operator= ( ParallelTempering const & other )

Assignment operator.

References allocate_buffers(), deallocate_buffers(), exchange_schedules_, protocols::canonical_sampling::TemperingBase::n_temp_levels(), and protocols::moves::Mover::operator=().

void protocols::canonical_sampling::ParallelTempering::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	data,
		protocols::filters::Filters_map const &	filters,
		protocols::moves::Movers_map const &	movers,
		core::pose::Pose const &	pose
	)

overridevirtual

Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.

Some movers need not be parsed, so we shouldn't stop executions. This, however, calls attention to the lack of this method, which could be due to something as silly as a wrong parameters definition.

Reimplemented from protocols::moves::Mover.

References protocols::canonical_sampling::TemperingBase::parse_my_tag().

void protocols::canonical_sampling::ParallelTempering::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References protocols::canonical_sampling::TemperingBase::attributes_for_tempering_base(), mover_name(), and protocols::moves::xsd_type_definition_w_attributes().

Referenced by protocols::canonical_sampling::ParallelTemperingCreator::provide_xml_schema().

int protocols::canonical_sampling::ParallelTempering::rank ( )

inlineprotected

References rank_.

Referenced by finalize_simulation(), setup_exchange_schedule(), and temperature_move().

void protocols::canonical_sampling::ParallelTempering::register_options ( )

static

References options_registered_, and protocols::canonical_sampling::TemperingBase::register_options().

Referenced by protocols::docking::TemperedDocking::register_options().

void protocols::canonical_sampling::ParallelTempering::set_defaults ( )

protected

handling of options including command-line

Referenced by ParallelTempering().

void protocols::canonical_sampling::ParallelTempering::setup_exchange_schedule ( Size nlevels )

private

References exchange_accepts_, exchange_attempts_, exchange_schedules_, rank(), and protocols::canonical_sampling::tr().

Referenced by initialize_simulation().

void protocols::canonical_sampling::ParallelTempering::shuffle_temperatures ( const double * energies )

private

References exchange_accepts_, exchange_attempts_, exchange_schedules_, last_exchange_schedule_, protocols::mean_field::max(), protocols::mean_field::min(), rank2tlevel_, core::scoring::rg, protocols::canonical_sampling::TemperingBase::temperature(), and tlevel2rank_.

Referenced by temperature_move().

core::Real protocols::canonical_sampling::ParallelTempering::temperature_move ( core::Real score )

overridevirtual

Execute the temperature move.

This method is called by observe_after_metropolis() and is expected to return the new temperature (in units of kT, to the extent that that is meaningful in the context of rosetta).

Implements protocols::canonical_sampling::TemperatureController.

References protocols::canonical_sampling::TemperingBase::check_temp_consistency(), last_energies_, rank(), rank2tlevel_, protocols::hybridization::score, protocols::canonical_sampling::TemperingBase::set_current_temp(), shuffle_temperatures(), protocols::canonical_sampling::TemperingBase::temperature(), protocols::canonical_sampling::TemperingBase::time_for_temp_move(), and total_mpi_wait_time_.