This object is responsible for all of the major functions needed in a Monte Carlo simulation. Its main purpose is to apply the Metropolis Criterion on a pose, based on a ScoreFunction, temperature, and the previously accepted pose. It stores the lowest-energy pose ecountered, the last-accepted pose in the simulation, and various other statistics. More...

#include <MonteCarlo.hh>

Inheritance diagram for protocols::moves::MonteCarlo:

[legend]

Public Types
typedef core::scoring::ScoreFunction	ScoreFunction

typedef core::scoring::ScoreFunctionOP	ScoreFunctionOP

typedef core::scoring::ScoreFunctionCOP	ScoreFunctionCOP

typedef core::pose::Pose	Pose

typedef core::pose::PoseOP	PoseOP

typedef core::pose::PoseCOP	PoseCOP

typedef core::Real	Real

typedef core::Size	Size

Public Member Functions
	MonteCarlo (MonteCarlo const &)
	Copy constructor. More...

	MonteCarlo (Pose const &init_pose, ScoreFunction const &scorefxn, Real const temperature)
	Constructs a useable MonteCarlo object. More...

	MonteCarlo (Pose const &init_pose, Real const init_score, Real const temperature)
	Constructor for external scoring. More...

	MonteCarlo (ScoreFunction const &scorefxn, Real const temperature)
	Constructor without Pose – call reset(pose) before first use. More...

	~MonteCarlo () override
	Empty destructor in C++ file to reduce number of necessary includes. More...

virtual MonteCarloOP	clone ()

void	reset_scorefxn (Pose const &init_pose, ScoreFunction const &scorefxn)
	Resets the ScoreFunction. More...

void	change_weight (core::scoring::ScoreType const &t, Real const &setting)
	Change the weight on a score term in the object's scorefunction. Useful when we don't want to reset the whole scorefunction during an annealing step. More...

virtual void	set_temperature (Real const temp)
	Sets the temperature value used in the Metropolis Criterion to <temp> More...

Real	temperature () const
	Returns the temperature value used in the Metropolis Criterion. More...

void	set_autotemp (bool const setting, core::Real const quench_temp)
	Sets autotemp to quench_temp example(s): See also: MonteCarlo MonteCarlo.autotemp MonteCarlo.show_state. More...

virtual bool	boltzmann (Pose &pose, std::string const &move_type="unk", core::Real const proposal_density_ratio=1, core::Real const inner_score_delta_over_temperature=0)
	Applies the Metropolis Criterion on pose based on the ScoreFunction, temperature, and the last accepted pose. This method evaluates the change in score, compares the trial pose to the last accepted pose, and updates the pose structure and simulation statistics appropriately. More...

virtual bool	boltzmann (Pose &pose, core::Real const score, std::string const &move_type="unk", core::Real const proposal_density_ratio=1, core::Real const inner_score_temperature_delta=0)
	Applies the Metropolis Criterion on pose based on the externally computes score, temperature, and the last accepted pose. This method evaluates the change in score, compares the trial pose to the last accepted pose, and updates the pose structure and simulation statistics appropriately. More...

virtual bool	boltzmann (core::Real score, std::string const &move_type="unk", core::Real const proposal_density_ratio=1, core::Real const inner_score_delta_over_temperature=0, bool check_lowest_score=true)
	Applies the Metropolis Criterion on the inputted pose based on the supplied score delta. More...

virtual bool	boltzmann (core::Real score, Pose &pose, std::string const &move_type="unk", core::Real const proposal_density_ratio=1, core::Real const inner_score_delta_over_temperature=0, bool check_lowest_score=true)
	Applies the Metropolis Criterion on the inputted pose based on the supplied score delta. Updates the Pose Structure accordingly. More...

virtual void	reset (Pose const &pose)
	Sets lowest score pose and last accepted pose to the score of <pose> More...

virtual void	reset (Pose const &pose, Real const score)
	Sets lowest score pose and last accepted pose to the score of <pose> More...

void	set_last_accepted_pose (Pose const &pose)
	Sets the last accepted pose to the score of <pose> More...

void	set_last_accepted_pose (core::pose::Pose const &pose, core::Real score)
	Sets the last accepted pose and last accepted score. More...

void	set_lowest_score_pose (core::pose::Pose const &pose)

void	set_lowest_score_pose (core::pose::Pose const &pose, core::Real score)

void	set_last_score (core::Real score)
	Set the last score. More...

Pose const &	last_accepted_pose () const
	Returns the last accepted pose. More...

Pose const &	lowest_score_pose () const
	Returns the lowest score pose encountered. More...

bool	eval_lowest_score_pose (Pose &pose, bool score_pose=true, bool update_stats=false, std::string const &move_type="unk")
	Compares score of <pose> to the lowest score found. If lower, sets the current lowest score pose and lowest score. Use internal pose energies if score_pose is false. Used to evaluate lowest score without boltzmann. Does not change pose structure. More...

template<typename ConformationObserver >
void	attach_observer_to_last_accepted_conformation (ConformationObserver &obs)
	attach observer to last accepted conformation More...

template<typename ConformationObserver >
void	attach_observer_to_lowest_score_conformation (ConformationObserver &obs)
	attach observer to lowest score conformation More...

template<typename PoseObserver >
void	attach_observer_to_last_accepted_pose (PoseObserver &obs)
	attach observer to last accepted pose More...

template<typename PoseObserver >
void	attach_observer_to_lowest_score_pose (PoseObserver &obs)
	attach observer to lowest score pose More...

void	recover_low (Pose &pose)
	Sets the input <pose> and last accepted pose to the lowest score pose. More...

virtual void	score_function (ScoreFunction const &scorefxn)
	Sets the ScoreFunction to <scorefxn> , re-scores last accepted pose and lowest score pose. More...

ScoreFunction const &	score_function () const
	Returns the MonteCarlo ScoreFunction. More...

void	show_scores () const
	Displays the last accepted score and the lowest score. More...

void	reset_counters ()
	Resets the mover counters. More...

void	show_state () const
	Displays the entire MonteCarlo state temperature, scores, annealing settings, move statistics, move counters (show_counters) More...

void	show_counters () const
	Displays the number of trials performed, fraction of trial moves accepted, and the average energy drop per accepted trial by mover types applied (unknown movers or perturbations are listed as "unktrials") More...

core::Size	total_trials () const
	Set the counter to be used for this simulation. More...

Real	last_accepted_score () const
	Manually record that a move was attempted. More...

Real	last_score () const
	Returns the score value of the last score. More...

Real	lowest_score () const
	Returns the score value of the lowest score pose encountered. More...

MCA	mc_accepted () const
	Returns mc_accepted, informative of the last move applied. More...

std::string	mc_accepted_string () const
	Returns mc_accepted as a human-readable string, informative of the last move applied. More...

void	clear_poses ()
	Removes last accepted pose and lowest score pose. More...

void	set_update_boinc (bool setting)
	no brief for now More...

bool	get_update_boinc () const

Real	total_score_of_last_considered_pose () const

core::Size	last_accept () const
	Returns the number of trials since last acceptance. More...

core::Size	heat_after_cycles () const
	no brief for now More...

void	set_heat_after_cycles (core::Size setting)
	no brief for now More...

void	push_back (moves::MonteCarloExceptionConvergeOP)
	no brief for now More...

core::Size	check_frequency () const

void	set_total_score_last_considered (core::Real score)

void	set_last_accepted (core::Real score)

void	set_lowest (core::Real score)

Protected Member Functions
void	autotemp_reject ()
	for managing the temperature, if we need to do so More...

void	autotemp_accept ()

void	evaluate_convergence_checks (core::pose::Pose const &pose, bool reject, bool final)

Pose &	last_accepted_pose_non_const ()
	Returns the non-const last accepted pose (for subclasses) More...

void	set_last_accepted_score (core::Real score)

void	set_mc_accepted (MCA value)

Private Member Functions
MonteCarlo const &	operator= (MonteCarlo const &)
	unimplemented – do not use More...

Private Attributes
PoseOP	last_accepted_pose_
	Latest accepted pose. More...

PoseOP	lowest_score_pose_
	Lowest score pose encountered. More...

core::Real	temperature_
	Acceptance criterion temperature. More...

ScoreFunctionOP	score_function_
	Internal scoring function. More...

bool	autotemp_
	For abinitio-style increasing the temperature after a large number of rejects: More...

core::Real	quench_temp_

int	last_accept_

MCA	mc_accepted_
	Result of the last call to boltzmann. More...

TrialCounterOP	counter_
	diagnostics More...

bool	update_boinc_

Real	total_score_of_last_considered_pose_

Real	last_accepted_score_

Real	last_score_

Real	lowest_score_

core::Size	heat_after_cycles_

utility::vector1< moves::MonteCarloExceptionConvergeOP >	convergence_checks_

core::Size	last_check_

core::Size	check_frequency_

Detailed Description

This object is responsible for all of the major functions needed in a Monte Carlo simulation. Its main purpose is to apply the Metropolis Criterion on a pose, based on a ScoreFunction, temperature, and the previously accepted pose. It stores the lowest-energy pose ecountered, the last-accepted pose in the simulation, and various other statistics.

Output Methods: MonteCarlo.show_counters() MonteCarlo.show_scores() MonteCarlo.show_state() Common Methods: MonteCarlo.last_accepted_score MonteCarlo.last_accepted_pose MonteCarlo.lowest_score MonteCarlo.lowest_score_pose MonteCarlo.score_function MonteCarlo.set_temperature MonteCarlo.temperature

Member Typedef Documentation

◆ Pose

typedef core::pose::Pose protocols::moves::MonteCarlo::Pose

◆ PoseCOP

typedef core::pose::PoseCOP protocols::moves::MonteCarlo::PoseCOP

◆ PoseOP

typedef core::pose::PoseOP protocols::moves::MonteCarlo::PoseOP

◆ Real

typedef core::Real protocols::moves::MonteCarlo::Real

◆ ScoreFunction

typedef core::scoring::ScoreFunction protocols::moves::MonteCarlo::ScoreFunction

◆ ScoreFunctionCOP

typedef core::scoring::ScoreFunctionCOP protocols::moves::MonteCarlo::ScoreFunctionCOP

◆ ScoreFunctionOP

typedef core::scoring::ScoreFunctionOP protocols::moves::MonteCarlo::ScoreFunctionOP

◆ Size

typedef core::Size protocols::moves::MonteCarlo::Size

Constructor & Destructor Documentation

◆ MonteCarlo() [1/4]

protocols::moves::MonteCarlo::MonteCarlo ( MonteCarlo const & src )

Copy constructor.

The copy constructor does not copy the OPs, but rather creates new objects using the copy constructors or the clone() methods of the objects being pointed at. This is important, since otherwise, a copy of a Monte Carlo object could corrupt the state held in the original MonteCarlo object.

◆ MonteCarlo() [2/4]

protocols::moves::MonteCarlo::MonteCarlo	(	Pose const &	init_pose,
		ScoreFunction const &	scorefxn,
		Real const	temperature
	)

Constructs a useable MonteCarlo object.

mc = MonteCarlo( init_pose , scorefxn , temp )

Pose init_pose /manipulated during the simulation ScoreFunction scorefxn /evaluates pose scores Real (float) temp /used in the Metropolis Criterion

References check_frequency_, core::scoring::ScoreFunction::clone(), last_accepted_pose_, last_check_, lowest_score_pose_, reset(), and score_function_.

◆ MonteCarlo() [3/4]

protocols::moves::MonteCarlo::MonteCarlo	(	Pose const &	init_pose,
		Real const	init_score,
		Real const	temperature
	)

Constructor for external scoring.

Pose init_pose /manipulated during the simulation Real init_score /externally computed initial score Real (float) temp /used in the Metropolis Criterion

References check_frequency_, last_accepted_pose_, last_check_, lowest_score_pose_, and reset().

◆ MonteCarlo() [4/4]

protocols::moves::MonteCarlo::MonteCarlo	(	ScoreFunction const &	scorefxn,
		Real const	temperature
	)

Constructor without Pose – call reset(pose) before first use.

References check_frequency_, core::scoring::ScoreFunction::clone(), last_accepted_pose_, last_check_, lowest_score_pose_, and score_function_.

◆ ~MonteCarlo()

protocols::moves::MonteCarlo::~MonteCarlo ( )

overridedefault

Empty destructor in C++ file to reduce number of necessary includes.

Member Function Documentation

◆ attach_observer_to_last_accepted_conformation()

template<typename ConformationObserver >

void protocols::moves::MonteCarlo::attach_observer_to_last_accepted_conformation ( ConformationObserver & obs )

attach observer to last accepted conformation

Template Parameters

ConformationObserver any class implementing void attach_to( Conformation & )

References last_accepted_pose_.

◆ attach_observer_to_last_accepted_pose()

template<typename PoseObserver >

void protocols::moves::MonteCarlo::attach_observer_to_last_accepted_pose ( PoseObserver & obs )

attach observer to last accepted pose

Template Parameters

PoseObserver any class implementing void attach_to( Pose & )

References last_accepted_pose_.

◆ attach_observer_to_lowest_score_conformation()

template<typename ConformationObserver >

void protocols::moves::MonteCarlo::attach_observer_to_lowest_score_conformation ( ConformationObserver & obs )

attach observer to lowest score conformation

Template Parameters

ConformationObserver any class implementing void attach_to( Conformation & )

References lowest_score_pose_.

◆ attach_observer_to_lowest_score_pose()

template<typename PoseObserver >

void protocols::moves::MonteCarlo::attach_observer_to_lowest_score_pose ( PoseObserver & obs )

attach observer to lowest score pose

Template Parameters

PoseObserver any class implementing void attach_to( Pose & )

References lowest_score_pose_.

◆ autotemp_accept()

void protocols::moves::MonteCarlo::autotemp_accept ( )

protected

References autotemp_, last_accept_, quench_temp_, set_temperature(), temperature_, and protocols::moves::TR().

Referenced by boltzmann().

◆ autotemp_reject()

void protocols::moves::MonteCarlo::autotemp_reject ( )

protected

for managing the temperature, if we need to do so

References autotemp_, heat_after_cycles_, last_accept_, protocols::mean_field::min(), quench_temp_, set_temperature(), temperature_, and protocols::moves::TR().

Referenced by boltzmann().

◆ boltzmann() [1/4]

bool protocols::moves::MonteCarlo::boltzmann	(	core::Real	score,
		Pose &	pose,
		std::string const &	move_type = `"unk"`,
		core::Real const	proposal_density_ratio = `1`,
		core::Real const	inner_score_delta_over_temperature = `0`,
		bool	check_lowest_score = `true`
	)

virtual

Applies the Metropolis Criterion on the inputted pose based on the supplied score delta. Updates the Pose Structure accordingly.

example(s):

◆ boltzmann() [2/4]

bool protocols::moves::MonteCarlo::boltzmann	(	core::Real	score,
		std::string const &	move_type = `"unk"`,
		core::Real const	proposal_density_ratio = `1`,
		core::Real const	inner_score_delta_over_temperature = `0`,
		bool	check_lowest_score = `true`
	)

virtual

Applies the Metropolis Criterion on the inputted pose based on the supplied score delta.

example(s):

◆ boltzmann() [3/4]

bool protocols::moves::MonteCarlo::boltzmann	(	Pose &	pose,
		core::Real const	score,
		std::string const &	move_type = `"unk"`,
		core::Real const	proposal_density_ratio = `1`,
		core::Real const	inner_score_temperature_delta = `0`
	)

virtual

Applies the Metropolis Criterion on pose based on the externally computes score, temperature, and the last accepted pose. This method evaluates the change in score, compares the trial pose to the last accepted pose, and updates the pose structure and simulation statistics appropriately.

example(s): mc.boltzmann( pose, score ) See also: MonteCarlo MonteCarlo.last_accepted_score MonteCarlo.lowest_score

References protocols::hotspot_hashing::accept, boltzmann(), evaluate_convergence_checks(), last_accepted_pose_, last_accepted_score(), lowest_score(), lowest_score_pose_, mc_accepted_, protocols::moves::MCA_accepted_score_beat_low, protocols::hybridization::score, and update_boinc_.

◆ boltzmann() [4/4]

bool protocols::moves::MonteCarlo::boltzmann	(	Pose &	pose,
		std::string const &	move_type = `"unk"`,
		core::Real const	proposal_density_ratio = `1`,
		core::Real const	inner_score_delta_over_temperature = `0`
	)

virtual

Applies the Metropolis Criterion on pose based on the ScoreFunction, temperature, and the last accepted pose. This method evaluates the change in score, compares the trial pose to the last accepted pose, and updates the pose structure and simulation statistics appropriately.

example(s): mc.boltzmann( pose ) See also: MonteCarlo MonteCarlo.last_accepted_score MonteCarlo.lowest_score

Reimplemented in protocols::moves::ReplicaExchangeMC, protocols::monte_carlo::MonteCarloInterface, and protocols::canonical_sampling::BiasedMonteCarlo.

References protocols::hotspot_hashing::accept, protocols::hybridization::score, score_function_, and update_boinc_.

◆ change_weight()

void protocols::moves::MonteCarlo::change_weight	(	core::scoring::ScoreType const &	t,
		Real const &	setting
	)

Change the weight on a score term in the object's scorefunction. Useful when we don't want to reset the whole scorefunction during an annealing step.

References score_function_, and protocols::hybridization::t.

◆ check_frequency()

core::Size protocols::moves::MonteCarlo::check_frequency ( ) const

inline

References check_frequency_.

Referenced by protocols::canonical_sampling::mc_convergence_checks::Heat_ConvergenceCheck::operator()().

◆ clear_poses()

void protocols::moves::MonteCarlo::clear_poses ( )

Removes last accepted pose and lowest score pose.

example(s): mc.clear_poses() See also: MonteCarlo MonteCarlo.last_accepted_pose MonteCarlo.lowest_score_pose MonteCarlo.recover_low MonteCarlo.reset MonteCarlo.set_last_accepted_pose MonteCarlo.set_lowest_score_pose

References last_accepted_pose_, and lowest_score_pose_.

Referenced by protocols::abinitio::ConstraintFragmentSampler::apply(), and protocols::abinitio::FragmentSampler::apply().

◆ clone()

virtual MonteCarloOP protocols::moves::MonteCarlo::clone ( )

inlinevirtual

Reimplemented in protocols::monte_carlo::MonteCarloInterface, and protocols::canonical_sampling::BiasedMonteCarlo.

◆ eval_lowest_score_pose()

bool protocols::moves::MonteCarlo::eval_lowest_score_pose	(	Pose &	pose,
		bool	score_pose = `true`,
		bool	update_stats = `false`,
		std::string const &	move_type = `"unk"`
	)

Compares score of <pose> to the lowest score found. If lower, sets the current lowest score pose and lowest score. Use internal pose energies if score_pose is false. Used to evaluate lowest score without boltzmann. Does not change pose structure.

Note: Does not update simulation statistics or last accepts by default.

example(s): mc.eval_lowest_score_pose( pose ) See also: MonteCarlo MonteCarlo.lowest_score MonteCarlo.lowest_score_pose MonteCarlo.recover_low

References counter_, core::pose::Pose::energies(), evaluate_convergence_checks(), last_accepted_pose_, last_accepted_score(), last_accepted_score_, last_score_, lowest_score(), lowest_score_, lowest_score_pose_, mc_accepted_, protocols::moves::MCA_accepted_score_beat_low, protocols::moves::MCA_rejected, protocols::hybridization::score, core::scoring::Energies::total_energy(), and total_score_of_last_considered_pose_.

◆ evaluate_convergence_checks()

void protocols::moves::MonteCarlo::evaluate_convergence_checks	(	core::pose::Pose const &	pose,
		bool	reject,
		bool	final
	)

protected

References check_frequency_, convergence_checks_, last_check_, and protocols::hotspot_hashing::reject.

Referenced by boltzmann(), protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), and eval_lowest_score_pose().

◆ get_update_boinc()

bool protocols::moves::MonteCarlo::get_update_boinc ( ) const

inline

References update_boinc_.

Referenced by protocols::canonical_sampling::BiasedMonteCarlo::boltzmann().

◆ heat_after_cycles()

core::Size protocols::moves::MonteCarlo::heat_after_cycles ( ) const

inline

no brief for now

References heat_after_cycles_.

Referenced by protocols::canonical_sampling::mc_convergence_checks::Heat_ConvergenceCheck::operator()().

◆ last_accept()

core::Size protocols::moves::MonteCarlo::last_accept ( ) const

inline

Returns the number of trials since last acceptance.

example(s): mc.last_accept() See also: MonteCarlo MonteCarlo.show_counters MonteCarlo.last_accepted_pose MonteCarlo.last_accepted_score

References last_accept_.

Referenced by protocols::canonical_sampling::mc_convergence_checks::Heat_ConvergenceCheck::operator()().

◆ last_accepted_pose()

Pose const& protocols::moves::MonteCarlo::last_accepted_pose ( ) const

inline

Returns the last accepted pose.

example(s): mc.last_accepted_pose() See also: MonteCarlo MonteCarlo.last_accept MonteCarlo.last_accepted_score

References last_accepted_pose_.

Referenced by protocols::backrub::BackrubProtocol::apply(), protocols::coupled_moves::CoupledMovesProtocol::apply(), protocols::loops::loop_mover::refine::LoopMover_Refine_KIC::apply(), protocols::protein_interface_design::movers::LoopRemodel::apply(), protocols::dna::DesignProteinBackboneAroundDNA::backrub(), protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), protocols::checkpoint::CheckPointer::checkpoint(), protocols::enzdes::EnzdesFlexBBProtocol::generate_alc_ensemble_for_region(), protocols::enzdes::EnzdesFlexBBProtocol::generate_backrub_ensemble_for_region(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_KIC::model_loop(), protocols::canonical_sampling::SilentTrajectoryRecorder::observe_after_metropolis(), protocols::checkpoint::CheckPointer::recover_checkpoint(), protocols::canonical_sampling::BiasedMonteCarlo::reset(), protocols::monte_carlo::MonteCarloInterface::reset(), protocols::canonical_sampling::PDBTrajectoryRecorder::reset(), protocols::canonical_sampling::BiasedMonteCarlo::score_function(), and protocols::canonical_sampling::TrajectoryRecorder::update_after_boltzmann().

◆ last_accepted_pose_non_const()

Pose& protocols::moves::MonteCarlo::last_accepted_pose_non_const ( )

inlineprotected

Returns the non-const last accepted pose (for subclasses)

example(s): mc.last_accepted_pose() See also: MonteCarlo MonteCarlo.last_accept MonteCarlo.last_accepted_score

References last_accepted_pose_.

Referenced by protocols::monte_carlo::MonteCarloInterface::reset(), and protocols::monte_carlo::MonteCarloInterface::score_function().

◆ last_accepted_score()

Real protocols::moves::MonteCarlo::last_accepted_score ( ) const

Manually record that a move was attempted.

This is intended for moves that are made outside to context of MonteCarlo itself. Temperature moves are a good example.

Manually record that a move was accepted.

This is intended for moves that are made outside to context of MonteCarlo itself. Temperature moves are a good example.

Manually record that a move produced a change in energy.

This is intended for moves that are made outside to context of MonteCarlo itself. Temperature moves are a good example.

Returns the score value of the last accepted pose

example(s): mc.last_accepted_score() See also: MonteCarlo MonteCarlo.last_accept MonteCarlo.last_accepted_pose MonteCarlo.show_counters MonteCarlo.show_scores MonteCarlo.show_state

References last_accepted_score_.

Referenced by boltzmann(), protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), protocols::moves::ReplicaExchangeMC::boltzmann(), eval_lowest_score_pose(), protocols::moves::MixedMonteCarlo::last_accepted_score(), protocols::moves::operator<<(), protocols::rna::denovo::RNA_FragmentMonteCarlo::randomize_and_close_all_chains(), and score_function().

◆ last_score()

Real protocols::moves::MonteCarlo::last_score ( ) const

Returns the score value of the last score.

example(s): mc.last_accepted_score() See also: MonteCarlo MonteCarlo.last_accept MonteCarlo.last_accepted_pose MonteCarlo.show_counters MonteCarlo.show_scores MonteCarlo.show_state

References last_score_.

Referenced by set_last_score().

◆ lowest_score()

Real protocols::moves::MonteCarlo::lowest_score ( ) const

Returns the score value of the lowest score pose encountered.

example(s): mc.lowest_score() See also: MonteCarlo MonteCarlo.lowest_score_pose MonteCarlo.show_counters MonteCarlo.show_scores MonteCarlo.show_state

References lowest_score_.

Referenced by protocols::coupled_moves::CoupledMovesProtocol::apply(), boltzmann(), protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), eval_lowest_score_pose(), protocols::moves::MixedMonteCarlo::lowest_score(), protocols::moves::operator<<(), and score_function().

◆ lowest_score_pose()

Pose const& protocols::moves::MonteCarlo::lowest_score_pose ( ) const

inline

Returns the lowest score pose encountered.

example(s): mc.lowest_score_pose() See also: MonteCarlo MonteCarlo.last_accepted_pose MonteCarlo.lowest_score

References lowest_score_pose_.

Referenced by protocols::forge::remodel::RemodelLoopMover::abinitio_stage(), protocols::backrub::BackrubProtocol::apply(), protocols::coupled_moves::CoupledMovesProtocol::apply(), protocols::loops::loop_mover::refine::LoopMover_Refine_Backrub::apply(), protocols::loops::loop_mover::refine::LoopMover_Refine_KIC::apply(), protocols::rna::denovo::RNA_FragmentMonteCarlo::apply(), protocols::enzdes::BackboneSampler::apply(), protocols::forge::remodel::RemodelLoopMover::apply(), protocols::protein_interface_design::movers::BackrubDDMover::apply(), protocols::forge::remodel::RemodelLoopMover::boost_closure_stage(), protocols::checkpoint::CheckPointer::checkpoint(), protocols::enzdes::EnzdesFlexBBProtocol::generate_alc_ensemble_for_region(), protocols::enzdes::EnzdesFlexBBProtocol::generate_backrub_ensemble_for_region(), protocols::forge::remodel::RemodelLoopMover::independent_stage(), protocols::forge::remodel::RemodelLoopMover::loophash_stage(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_CCD::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_KIC::model_loop(), protocols::rna::denovo::RNA_FragmentMonteCarlo::randomize_and_close_all_chains(), protocols::checkpoint::CheckPointer::recover_checkpoint(), protocols::forge::remodel::RemodelLoopMover::set_segment_stage(), protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::setup_energycut_task(), protocols::forge::remodel::RemodelLoopMover::simultaneous_stage(), and protocols::forge::remodel::RemodelLoopMover::small_move_stage().

◆ mc_accepted()

MCA protocols::moves::MonteCarlo::mc_accepted ( ) const

Returns mc_accepted, informative of the last move applied.

Note: Returns true for an accept, false otherwise 3 = accepted:score beat low score and last_accepted score 2 = accepted:score beat last_accepted score 1 = thermally accepted: score worse than last_accepted score 0 = not accepted example(s): mc.mc_accepted() See also: MonteCarlo MonteCarlo.show_state

References mc_accepted_.

Referenced by protocols::metal_interface::ZincHeterodimerMover::apply(), protocols::moves::DualMonteCarlo::boltzmann(), and protocols::moves::MixedMonteCarlo::boltzmann().

◆ mc_accepted_string()

std::string protocols::moves::MonteCarlo::mc_accepted_string ( ) const

Returns mc_accepted as a human-readable string, informative of the last move applied.

References mc_accepted_, and protocols::moves::to_string().

◆ operator=()

MonteCarlo const& protocols::moves::MonteCarlo::operator= ( MonteCarlo const & )

private

unimplemented – do not use

◆ push_back()

void protocols::moves::MonteCarlo::push_back ( moves::MonteCarloExceptionConvergeOP check )

no brief for now

References convergence_checks_.

Referenced by protocols::canonical_sampling::mc_convergence_checks::setup_convergence_checks_from_cmdline().

◆ recover_low()

void protocols::moves::MonteCarlo::recover_low ( Pose & pose )

Sets the input <pose> and last accepted pose to the lowest score pose.

return the simulation state to the lowest energy structure we've seen

example(s): mc.recover_low( pose ) See also: MonteCarlo MonteCarlo.last_accept MonteCarlo.last_accepted_pose MonteCarlo.last_accepted_score MonteCarlo.lowest_score MonteCarlo.lowest_score_pose

References last_accepted_pose_, last_accepted_score_, and lowest_score_pose_.

Referenced by protocols::abinitio::MembraneAbinitio::apply(), protocols::grafting::AnchoredGraftMover::apply(), protocols::grafting::CCDEndsGraftMover::apply(), protocols::loops::loop_mover::refine::LoopMover_Refine_Backrub::apply(), protocols::loops::loop_mover::refine::LoopMover_Refine_KIC::apply(), protocols::magnesium::MgMonteCarlo::apply(), protocols::protein_interface_design::movers::LoopRemodel::apply(), protocols::rna::denovo::RNA_FragmentMonteCarlo::apply(), protocols::loops::loop_closure::ccd::LoopClosure::apply(), protocols::abinitio::FragmentSampler::checkpointed_cycle_block(), protocols::abinitio::FoldConstraints::do_stage2_cycles(), protocols::loops::loop_mover::refine::LoopMover_Refine_CCD::increase_chainbreak_weight_and_update_monte_carlo(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_CCD::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_KIC::model_loop(), protocols::moves::DualMonteCarlo::recover_low(), protocols::moves::MixedMonteCarlo::recover_low(), protocols::abinitio::ConstraintFragmentSampler::set_max_seq_sep(), and protocols::abinitio::FoldConstraints::set_max_seq_sep().

◆ reset() [1/2]

void protocols::moves::MonteCarlo::reset ( Pose const & pose )

virtual

Sets lowest score pose and last accepted pose to the score of <pose>

Note: (does not reset counters)

example(s): mc.reset(pose) See also: MonteCarlo MonteCarlo.last_accepted_pose MonteCarlo.last_accepted_score MonteCarlo.lowest_score MonteCarlo.lowest_scored_pose

Reimplemented in protocols::monte_carlo::MonteCarloInterface, and protocols::canonical_sampling::BiasedMonteCarlo.

References last_accepted_pose_, last_accepted_score_, last_score_, lowest_score_, lowest_score_pose_, protocols::hybridization::score, and score_function_.

◆ reset() [2/2]

void protocols::moves::MonteCarlo::reset	(	Pose const &	pose,
		Real const	score
	)

virtual

Sets lowest score pose and last accepted pose to the score of <pose>

Note: (does not reset counters)

example(s): mc.reset(pose, score) See also: MonteCarlo MonteCarlo.last_accepted_pose MonteCarlo.last_accepted_score MonteCarlo.lowest_score MonteCarlo.lowest_scored_pose

References last_accepted_pose_, last_accepted_score_, lowest_score_, lowest_score_pose_, and protocols::hybridization::score.

◆ reset_counters()

void protocols::moves::MonteCarlo::reset_counters ( )

Resets the mover counters.

example(s): mc.reset_counters() See alse: MonteCarlo MonteCarlo.show_counters

References counter_.

Referenced by protocols::forge::remodel::RemodelLoopMover::abinitio_stage(), protocols::abinitio::ClassicAbinitio::apply(), protocols::abinitio::MembraneAbinitio::apply(), protocols::rna::denovo::RNA_FragmentMonteCarlo::apply(), protocols::forge::remodel::RemodelLoopMover::boost_closure_stage(), protocols::abinitio::FragmentSampler::checkpointed_cycle_block(), protocols::forge::remodel::RemodelLoopMover::independent_stage(), protocols::forge::remodel::RemodelLoopMover::loophash_stage(), protocols::forge::remodel::RemodelLoopMover::set_segment_stage(), protocols::forge::remodel::RemodelLoopMover::simultaneous_stage(), and protocols::forge::remodel::RemodelLoopMover::small_move_stage().

◆ reset_scorefxn()

void protocols::moves::MonteCarlo::reset_scorefxn	(	Pose const &	init_pose,
		ScoreFunction const &	scorefxn
	)

Resets the ScoreFunction.

References core::scoring::ScoreFunction::clone(), reset(), and score_function_.

◆ score_function() [1/2]

core::scoring::ScoreFunction const & protocols::moves::MonteCarlo::score_function ( ) const

Returns the MonteCarlo ScoreFunction.

example(s): mc.score_function() mc.score_function()( pose ) See also: MonteCarlo MonteCarlo.boltzmann MonteCarlo.set_temperature MonteCarlo.temperature ScoreFunction create_score_function

References score_function_.

Referenced by protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), protocols::monte_carlo::MonteCarloInterface::calculate_score(), protocols::monte_carlo::MonteCarloInterface::init_interface_analyzer(), protocols::canonical_sampling::BiasedMonteCarlo::score_function(), and protocols::monte_carlo::MonteCarloInterface::score_function().

◆ score_function() [2/2]

void protocols::moves::MonteCarlo::score_function ( ScoreFunction const & scorefxn )

virtual

Sets the ScoreFunction to <scorefxn> , re-scores last accepted pose and lowest score pose.

set the scorefxn, re-scores last-accepted and lowest-score pose

example(s): mc.score_function( scorefxn ) See also: MonteCarlo MonteCarlo.boltzmann MonteCarlo.set_temperature MonteCarlo.temperature ScoreFunction create_score_function

Reimplemented in protocols::monte_carlo::MonteCarloInterface, and protocols::canonical_sampling::BiasedMonteCarlo.

References core::scoring::Energies::clear(), core::scoring::ScoreFunction::clone(), core::pose::Pose::energies(), last_accepted_pose_, last_accepted_score(), last_accepted_score_, lowest_score(), lowest_score_, lowest_score_pose_, score_function_, core::scoring::EMapVector::show_if_nonzero_weight(), core::scoring::Energies::total_energies(), and protocols::moves::TR().

◆ set_autotemp()

void protocols::moves::MonteCarlo::set_autotemp	(	bool const	setting,
		core::Real const	quench_temp
	)

Sets autotemp to quench_temp example(s): See also: MonteCarlo MonteCarlo.autotemp MonteCarlo.show_state.

References autotemp_, last_accept_, and quench_temp_.

Referenced by protocols::protein_interface_design::movers::LoopRemodel::apply().

◆ set_heat_after_cycles()

void protocols::moves::MonteCarlo::set_heat_after_cycles ( core::Size setting )

inline

no brief for now

References heat_after_cycles_.

Referenced by protocols::canonical_sampling::mc_convergence_checks::setup_convergence_checks_from_cmdline().

◆ set_last_accepted()

void protocols::moves::MonteCarlo::set_last_accepted ( core::Real score )

inline

References last_accepted_score_, and protocols::hybridization::score.

Referenced by protocols::monte_carlo::MonteCarloInterface::reset(), and protocols::monte_carlo::MonteCarloInterface::score_function().

◆ set_last_accepted_pose() [1/2]

void protocols::moves::MonteCarlo::set_last_accepted_pose	(	core::pose::Pose const &	pose,
		core::Real	score
	)

Sets the last accepted pose and last accepted score.

Note: (does not reset counters)

References last_accepted_pose_, last_accepted_score_, and protocols::hybridization::score.

◆ set_last_accepted_pose() [2/2]

void protocols::moves::MonteCarlo::set_last_accepted_pose ( Pose const & pose )

Sets the last accepted pose to the score of <pose>

Note: (does not reset counters)

References last_accepted_pose_, and last_accepted_score_.

Referenced by protocols::canonical_sampling::SidechainMetropolisHastingsMover::apply(), protocols::coupled_moves::CoupledMovesProtocol::apply(), protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), protocols::checkpoint::CheckPointer::recover_checkpoint(), and protocols::monte_carlo::MonteCarloInterface::reset().

◆ set_last_accepted_score()

void protocols::moves::MonteCarlo::set_last_accepted_score ( core::Real score )

inlineprotected

References last_accepted_score_, and protocols::hybridization::score.

Referenced by protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), protocols::canonical_sampling::BiasedMonteCarlo::reset(), and protocols::canonical_sampling::BiasedMonteCarlo::score_function().

◆ set_last_score()

void protocols::moves::MonteCarlo::set_last_score ( core::Real score )

Set the last score.

References last_score(), and last_score_.

Referenced by protocols::monte_carlo::MonteCarloInterface::reset().

◆ set_lowest()

void protocols::moves::MonteCarlo::set_lowest ( core::Real score )

inline

References lowest_score_, and protocols::hybridization::score.

Referenced by protocols::monte_carlo::MonteCarloInterface::score_function().

◆ set_lowest_score_pose() [1/2]

void protocols::moves::MonteCarlo::set_lowest_score_pose ( core::pose::Pose const & pose )

References core::pose::Pose::energies(), lowest_score_, lowest_score_pose_, and core::scoring::Energies::total_energy().

Referenced by protocols::canonical_sampling::SidechainMetropolisHastingsMover::apply(), protocols::coupled_moves::CoupledMovesProtocol::apply(), protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), protocols::checkpoint::CheckPointer::recover_checkpoint(), and protocols::monte_carlo::MonteCarloInterface::reset().

◆ set_lowest_score_pose() [2/2]

void protocols::moves::MonteCarlo::set_lowest_score_pose	(	core::pose::Pose const &	pose,
		core::Real	score
	)

References lowest_score_, lowest_score_pose_, and protocols::hybridization::score.

◆ set_mc_accepted()

void protocols::moves::MonteCarlo::set_mc_accepted ( MCA value )

inlineprotected

References mc_accepted_.

Referenced by protocols::canonical_sampling::BiasedMonteCarlo::boltzmann().

◆ set_temperature()

void protocols::moves::MonteCarlo::set_temperature ( Real const temp )

virtual

Sets the temperature value used in the Metropolis Criterion to <temp>

example(s): mc.set_temperature( temp ) See also: MonteCarlo MonteCarlo.temperature MonteCarlo.show_state

Reimplemented in protocols::canonical_sampling::BiasedMonteCarlo.

References temperature_.

Referenced by protocols::loops::loop_mover::refine::LoopMover_Refine_Backrub::apply(), protocols::loops::loop_mover::refine::LoopMover_Refine_KIC::apply(), autotemp_accept(), autotemp_reject(), protocols::moves::ReplicaExchangeMC::boltzmann(), protocols::enzdes::EnzdesFlexBBProtocol::generate_alc_ensemble_for_region(), protocols::enzdes::EnzdesFlexBBProtocol::generate_backrub_ensemble_for_region(), protocols::moves::ReplicaExchangeMC::init(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_CCD::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_KIC::model_loop(), and protocols::canonical_sampling::BiasedMonteCarlo::set_temperature().

◆ set_total_score_last_considered()

void protocols::moves::MonteCarlo::set_total_score_last_considered ( core::Real score )

inline

References protocols::hybridization::score, and total_score_of_last_considered_pose_.

◆ set_update_boinc()

void protocols::moves::MonteCarlo::set_update_boinc ( bool setting )

inline

no brief for now

References update_boinc_.

◆ show_counters()

void protocols::moves::MonteCarlo::show_counters ( ) const

Displays the number of trials performed, fraction of trial moves accepted, and the average energy drop per accepted trial by mover types applied (unknown movers or perturbations are listed as "unktrials")

example(s): mc.show_counters() Output as: protocols.moves.MonteCarlo: unk trials= X; accepts= Y; energy_drop/trial= Z See also: MonteCarlo MonteCarlo.show_scores MonteCarlo.show_state

◆ show_scores()

void protocols::moves::MonteCarlo::show_scores ( ) const

Displays the last accepted score and the lowest score.

example(s): mc.show_scores() Output as: protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: X Y See also: MonteCarlo MonteCarlo.last_accepted_score MonteCarlo.lowest_score MonteCarlo.show_counters MonteCarlo.show_state

Referenced by protocols::loops::loop_mover::refine::LoopMover_Refine_KIC::apply(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_CCD::model_loop(), and protocols::loops::loop_mover::perturb::LoopMover_Perturb_KIC::model_loop().

◆ show_state()

void protocols::moves::MonteCarlo::show_state ( ) const

Displays the entire MonteCarlo state temperature, scores, annealing settings, move statistics, move counters (show_counters)

example(s): mc.show_state() Output as: protocols.moves.MonteCarlo: MC: t l1 l2 las lws la au qu mca t= temperature l1= (*score_function_)(*last_accepted_pose_) l2= (*score_function_)(*lowest_score_pose_) las= last accepted score lws= lowest score la= last_accept_ au= autotemp_ qu= quench_temp_ mca= mc_accepted_ See also: MonteCarlo MonteCarlo.show_counters MonteCarlo.show_scores MonteCarlo.last_accepted_score MonteCarlo.lowest_score MonteCarlo.temperature

References score_function_, temperature_, and protocols::moves::TR().

Referenced by protocols::forge::remodel::RemodelLoopMover::abinitio_stage(), protocols::forge::remodel::RemodelLoopMover::boost_closure_stage(), protocols::forge::remodel::RemodelLoopMover::independent_stage(), protocols::forge::remodel::RemodelLoopMover::loophash_stage(), protocols::forge::remodel::RemodelLoopMover::simultaneous_stage(), and protocols::forge::remodel::RemodelLoopMover::small_move_stage().

◆ temperature()

Real protocols::moves::MonteCarlo::temperature ( ) const

inline

Returns the temperature value used in the Metropolis Criterion.

example(s): mc.temperature() See also: MonteCarlo MonteCarlo.set_temperature MonteCarlo.show_state

References temperature_.

Referenced by protocols::protein_interface_design::movers::LoopRemodel::apply(), protocols::canonical_sampling::BiasedMonteCarlo::BiasedMonteCarlo(), protocols::abinitio::KinematicAbinitio::create_bb_moves(), and protocols::moves::operator<<().

◆ total_score_of_last_considered_pose()

Real protocols::moves::MonteCarlo::total_score_of_last_considered_pose ( ) const

inline

References total_score_of_last_considered_pose_.

◆ total_trials()

core::Size protocols::moves::MonteCarlo::total_trials ( ) const

Set the counter to be used for this simulation.

@detail return number of trials since last reset

Return statistics for each type of move that has been attempted during this simulation.

example(s): mc.counters() See also: MonteCarlo MonteCarlo.show_counters MonteCarlo.reset_counters

Returns the total number of trials since the last reset

Note: : MonteCarlo.boltzmann(pose) updates the number of trials

example(s): mc.total_trials() See also: MonteCarlo MonteCarlo.last_accept MonteCarlo.show_counters MonteCarlo.show_state

References counter_.

Referenced by protocols::abinitio::ClassicAbinitio::apply(), protocols::abinitio::MembraneAbinitio::apply(), protocols::abinitio::FragmentSampler::checkpointed_cycle_block(), and protocols::moves::operator<<().

Member Data Documentation

◆ autotemp_

bool protocols::moves::MonteCarlo::autotemp_

private

For abinitio-style increasing the temperature after a large number of rejects:

Referenced by autotemp_accept(), autotemp_reject(), and set_autotemp().

◆ check_frequency_

core::Size protocols::moves::MonteCarlo::check_frequency_

private

Referenced by check_frequency(), evaluate_convergence_checks(), and MonteCarlo().

◆ convergence_checks_

utility::vector1< moves::MonteCarloExceptionConvergeOP > protocols::moves::MonteCarlo::convergence_checks_

private

Referenced by evaluate_convergence_checks(), and push_back().

◆ counter_

TrialCounterOP protocols::moves::MonteCarlo::counter_

private

diagnostics

Referenced by protocols::moves::ReplicaExchangeMC::boltzmann(), boltzmann(), eval_lowest_score_pose(), reset_counters(), and total_trials().

◆ heat_after_cycles_

core::Size protocols::moves::MonteCarlo::heat_after_cycles_

private

Referenced by autotemp_reject(), heat_after_cycles(), and set_heat_after_cycles().

◆ last_accept_

int protocols::moves::MonteCarlo::last_accept_

private

Referenced by autotemp_accept(), autotemp_reject(), last_accept(), and set_autotemp().

◆ last_accepted_pose_

PoseOP protocols::moves::MonteCarlo::last_accepted_pose_

private

Latest accepted pose.

Referenced by attach_observer_to_last_accepted_conformation(), attach_observer_to_last_accepted_pose(), boltzmann(), clear_poses(), eval_lowest_score_pose(), last_accepted_pose(), last_accepted_pose_non_const(), MonteCarlo(), recover_low(), reset(), score_function(), and set_last_accepted_pose().

◆ last_accepted_score_

Real protocols::moves::MonteCarlo::last_accepted_score_

private

Referenced by boltzmann(), eval_lowest_score_pose(), last_accepted_score(), recover_low(), reset(), score_function(), set_last_accepted(), set_last_accepted_pose(), and set_last_accepted_score().

◆ last_check_

core::Size protocols::moves::MonteCarlo::last_check_

private

Referenced by evaluate_convergence_checks(), and MonteCarlo().

◆ last_score_

Real protocols::moves::MonteCarlo::last_score_

private

Referenced by boltzmann(), eval_lowest_score_pose(), last_score(), reset(), and set_last_score().

◆ lowest_score_

Real protocols::moves::MonteCarlo::lowest_score_

private

Referenced by boltzmann(), eval_lowest_score_pose(), lowest_score(), reset(), score_function(), set_lowest(), and set_lowest_score_pose().

◆ lowest_score_pose_

PoseOP protocols::moves::MonteCarlo::lowest_score_pose_

private

Lowest score pose encountered.

Referenced by attach_observer_to_lowest_score_conformation(), attach_observer_to_lowest_score_pose(), boltzmann(), clear_poses(), eval_lowest_score_pose(), lowest_score_pose(), MonteCarlo(), recover_low(), reset(), score_function(), and set_lowest_score_pose().

◆ mc_accepted_

MCA protocols::moves::MonteCarlo::mc_accepted_

private

Result of the last call to boltzmann.

Referenced by boltzmann(), eval_lowest_score_pose(), mc_accepted(), mc_accepted_string(), and set_mc_accepted().

◆ quench_temp_

core::Real protocols::moves::MonteCarlo::quench_temp_

private

Referenced by autotemp_accept(), autotemp_reject(), and set_autotemp().

◆ score_function_

ScoreFunctionOP protocols::moves::MonteCarlo::score_function_

private

Internal scoring function.

Referenced by boltzmann(), change_weight(), MonteCarlo(), reset(), reset_scorefxn(), score_function(), and show_state().

◆ temperature_

core::Real protocols::moves::MonteCarlo::temperature_

private

Acceptance criterion temperature.

Referenced by autotemp_accept(), autotemp_reject(), boltzmann(), set_temperature(), show_state(), and temperature().

◆ total_score_of_last_considered_pose_

Real protocols::moves::MonteCarlo::total_score_of_last_considered_pose_

private

Referenced by boltzmann(), eval_lowest_score_pose(), set_total_score_last_considered(), and total_score_of_last_considered_pose().

◆ update_boinc_

bool protocols::moves::MonteCarlo::update_boinc_

private

Referenced by boltzmann(), get_update_boinc(), and set_update_boinc().

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

src/protocols/moves/MonteCarlo.hh
src/protocols/moves/MonteCarlo.cc
src/protocols/moves/MonteCarlo.tmpl.hh

Public Types

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ Pose

◆ PoseCOP

◆ PoseOP

◆ Real

◆ ScoreFunction

◆ ScoreFunctionCOP

◆ ScoreFunctionOP

◆ Size

Constructor & Destructor Documentation

◆ MonteCarlo() [1/4]

◆ MonteCarlo() [2/4]

◆ MonteCarlo() [3/4]

◆ MonteCarlo() [4/4]

◆ ~MonteCarlo()

Member Function Documentation

◆ attach_observer_to_last_accepted_conformation()

◆ attach_observer_to_last_accepted_pose()

◆ attach_observer_to_lowest_score_conformation()

◆ attach_observer_to_lowest_score_pose()

◆ autotemp_accept()

◆ autotemp_reject()

◆ boltzmann() [1/4]

◆ boltzmann() [2/4]

◆ boltzmann() [3/4]

◆ boltzmann() [4/4]

◆ change_weight()

◆ check_frequency()

◆ clear_poses()

◆ clone()

◆ eval_lowest_score_pose()

◆ evaluate_convergence_checks()

◆ get_update_boinc()

◆ heat_after_cycles()

◆ last_accept()

◆ last_accepted_pose()

◆ last_accepted_pose_non_const()

◆ last_accepted_score()

◆ last_score()

◆ lowest_score()

◆ lowest_score_pose()

◆ mc_accepted()

◆ mc_accepted_string()

◆ operator=()

◆ push_back()

◆ recover_low()

◆ reset() [1/2]

◆ reset() [2/2]

◆ reset_counters()

◆ reset_scorefxn()

◆ score_function() [1/2]

◆ score_function() [2/2]

◆ set_autotemp()

◆ set_heat_after_cycles()

◆ set_last_accepted()

◆ set_last_accepted_pose() [1/2]

◆ set_last_accepted_pose() [2/2]

◆ set_last_accepted_score()

◆ set_last_score()

◆ set_lowest()

◆ set_lowest_score_pose() [1/2]

◆ set_lowest_score_pose() [2/2]

◆ set_mc_accepted()

◆ set_temperature()

◆ set_total_score_last_considered()

◆ set_update_boinc()

◆ show_counters()

◆ show_scores()

◆ show_state()

◆ temperature()

◆ total_score_of_last_considered_pose()

◆ total_trials()

Member Data Documentation

◆ autotemp_