#include <DualMonteCarlo.hh>

Inheritance diagram for protocols::moves::DualMonteCarlo:

Public Member Functions
	DualMonteCarlo (core::pose::Pose const &DMC_pose, core::pose::Pose const &MC_pose, core::scoring::ScoreFunction const &DMC_scorefunction, core::scoring::ScoreFunction const &MC_scorefunction, core::Real const temperature)

	~DualMonteCarlo () override

bool	boltzmann (core::pose::Pose &DMC_pose, core::pose::Pose &MC_pose, std::string const &move_type="unk")

void	reset (core::pose::Pose const &DMC_pose, core::pose::Pose const &MC_pose)
	sets lowest and last_accepted poses to pose; calls MC's reset too More...

core::pose::Pose const &	last_accepted_pose () const
	this gets you only the DMC's pose; call MC directly for its. Note that this pose is accepted based on the partner pose in the underlying MC. More...

core::pose::Pose const &	lowest_score_pose () const

void	recover_low (core::pose::Pose &DMC_pose)
	Copies the lowest_score_ pose into the input pose, as well as into last_accepted_pose_. Copies action for underlying MC but does not return that pose. More...

void	recover_low (core::pose::Pose &DMC_pose, core::pose::Pose &MC_pose)
	Copies the lowest_score_ pose into the input pose, as well as into last_accepted_pose_. Always copies action for underlying MC. This version returns the MC's pose. More...

core::scoring::ScoreFunction const &	score_function () const

void	show_scores () const

core::Real	last_accepted_score () const

core::Real	lowest_score () const

protocols::moves::MonteCarlo const &	MC () const
	const access to MC object More...

Private Member Functions
void	reset_DMC (core::pose::Pose const &DMC_pose)

DualMonteCarlo &	operator= (DualMonteCarlo const &rhs)
	declared only for the #inclusion drive. If you need this function implement it and move it to public. More...

	DualMonteCarlo ()
	declared only for the #inclusion drive. If you need this function implement it and move it to public. More...

	DualMonteCarlo (DualMonteCarlo const &rhs)
	declared only for the #inclusion drive. If you need this function implement it and move it to public. More...

Private Attributes
core::pose::PoseOP	last_accepted_pose_
	accepted structure More...

core::pose::PoseOP	lowest_score_pose_
	lowest energy structure we've seen More...

core::scoring::ScoreFunctionOP	score_function_
	our own internal scoring function - passed in and out by reference to force calls to score_function, enforcing bookkeeping More...

protocols::moves::MonteCarlo	MC_
	our MC; not intended to be dropped into EnergyCutRotamerTrialsMover, TrialMover, etc. More...

Detailed Description

DualMonteCarlo is a wrapper class around MonteCarlo. Its original purpose is to allow for Boltzmann scoring a pose in centroid mode while simultaneously tracking a fullatom equivalent. It should work for any paired poses. Generally, "DMC_pose" refers to the pose this class tracks, whereas "MC_pose" refers to the one used by the underlying MC object. While this class contains a MonteCarlo object (by composition, not inheritance); you cannot pass in a MC object to it, nor can you get an OP to that object. const access to the underlying MC is provided at this time; if you want nonconst access you can write it in but beware that the user can then ruin the bookkeeping! Also note that I (SML) left the framework in place in comments for a lot of MC's functions within DMC like checkpointing and counters. Flesh these out if you want them...

Constructor & Destructor Documentation

◆ DualMonteCarlo() [1/3]

protocols::moves::DualMonteCarlo::DualMonteCarlo	(	core::pose::Pose const &	DMC_pose,
		core::pose::Pose const &	MC_pose,
		core::scoring::ScoreFunction const &	DMC_scorefunction,
		core::scoring::ScoreFunction const &	MC_scorefunction,
		core::Real const	temperature
	)

ctor; will call MC ctor too

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

◆ ~DualMonteCarlo()

protocols::moves::DualMonteCarlo::~DualMonteCarlo ( )

overridedefault

◆ DualMonteCarlo() [2/3]

protocols::moves::DualMonteCarlo::DualMonteCarlo ( )

private

declared only for the #inclusion drive. If you need this function implement it and move it to public.

◆ DualMonteCarlo() [3/3]

protocols::moves::DualMonteCarlo::DualMonteCarlo ( DualMonteCarlo const & rhs )

private

declared only for the #inclusion drive. If you need this function implement it and move it to public.

Member Function Documentation

◆ boltzmann()

bool protocols::moves::DualMonteCarlo::boltzmann	(	core::pose::Pose &	DMC_pose,
		core::pose::Pose &	MC_pose,
		std::string const &	move_type = `"unk"`
	)

remember that this function DOES NOT CARE what scores the DMC_poses have!

References protocols::moves::MonteCarlo::boltzmann(), last_accepted_pose_, MC_, protocols::moves::MonteCarlo::mc_accepted(), protocols::moves::MCA_accepted_score_beat_last, protocols::moves::MCA_accepted_score_beat_low, protocols::moves::MCA_accepted_thermally, protocols::moves::MCA_rejected, and reset_DMC().

Referenced by protocols::metal_interface::ZincHeterodimerMover::apply().

◆ last_accepted_pose()

core::pose::Pose const& protocols::moves::DualMonteCarlo::last_accepted_pose ( ) const

inline

this gets you only the DMC's pose; call MC directly for its. Note that this pose is accepted based on the partner pose in the underlying MC.

References last_accepted_pose_.

◆ last_accepted_score()

core::Real protocols::moves::DualMonteCarlo::last_accepted_score ( ) const

References last_accepted_pose_.

Referenced by show_scores().

◆ lowest_score()

core::Real protocols::moves::DualMonteCarlo::lowest_score ( ) const

References lowest_score_pose_.

Referenced by show_scores().

◆ lowest_score_pose()

core::pose::Pose const& protocols::moves::DualMonteCarlo::lowest_score_pose ( ) const

inline

References lowest_score_pose_.

◆ MC()

protocols::moves::MonteCarlo const & protocols::moves::DualMonteCarlo::MC ( ) const

const access to MC object

References MC_.

Referenced by protocols::metal_interface::ZincHeterodimerMover::apply().

◆ operator=()

DualMonteCarlo& protocols::moves::DualMonteCarlo::operator= ( DualMonteCarlo const & rhs )

private

declared only for the #inclusion drive. If you need this function implement it and move it to public.

◆ recover_low() [1/2]

void protocols::moves::DualMonteCarlo::recover_low ( core::pose::Pose & DMC_pose )

Copies the lowest_score_ pose into the input pose, as well as into last_accepted_pose_. Copies action for underlying MC but does not return that pose.

Referenced by protocols::metal_interface::ZincHeterodimerMover::apply().

◆ recover_low() [2/2]

void protocols::moves::DualMonteCarlo::recover_low	(	core::pose::Pose &	DMC_pose,
		core::pose::Pose &	MC_pose
	)

Copies the lowest_score_ pose into the input pose, as well as into last_accepted_pose_. Always copies action for underlying MC. This version returns the MC's pose.

References last_accepted_pose_, lowest_score_pose_, MC_, and protocols::moves::MonteCarlo::recover_low().

◆ reset()

void protocols::moves::DualMonteCarlo::reset	(	core::pose::Pose const &	DMC_pose,
		core::pose::Pose const &	MC_pose
	)

sets lowest and last_accepted poses to pose; calls MC's reset too

References MC_, protocols::moves::MonteCarlo::reset(), and reset_DMC().

Referenced by DualMonteCarlo().

◆ reset_DMC()

void protocols::moves::DualMonteCarlo::reset_DMC ( core::pose::Pose const & DMC_pose )

private

References last_accepted_pose_, and lowest_score_pose_.

Referenced by boltzmann(), and reset().

◆ score_function()

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

References score_function_.

◆ show_scores()

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

References last_accepted_score(), lowest_score(), and protocols::moves::TR().

Member Data Documentation

◆ last_accepted_pose_

core::pose::PoseOP protocols::moves::DualMonteCarlo::last_accepted_pose_

private

accepted structure

Referenced by boltzmann(), DualMonteCarlo(), last_accepted_pose(), last_accepted_score(), recover_low(), and reset_DMC().

◆ lowest_score_pose_

core::pose::PoseOP protocols::moves::DualMonteCarlo::lowest_score_pose_

private

lowest energy structure we've seen

Referenced by DualMonteCarlo(), lowest_score(), lowest_score_pose(), recover_low(), and reset_DMC().

◆ MC_

protocols::moves::MonteCarlo protocols::moves::DualMonteCarlo::MC_

private

our MC; not intended to be dropped into EnergyCutRotamerTrialsMover, TrialMover, etc.

Referenced by boltzmann(), MC(), recover_low(), and reset().

◆ score_function_

core::scoring::ScoreFunctionOP protocols::moves::DualMonteCarlo::score_function_

private

our own internal scoring function - passed in and out by reference to force calls to score_function, enforcing bookkeeping

Referenced by DualMonteCarlo(), and score_function().

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

src/protocols/moves/DualMonteCarlo.hh
src/protocols/moves/DualMonteCarlo.cc

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ DualMonteCarlo() [1/3]

◆ ~DualMonteCarlo()

◆ DualMonteCarlo() [2/3]

◆ DualMonteCarlo() [3/3]

Member Function Documentation

◆ boltzmann()

◆ last_accepted_pose()

◆ last_accepted_score()

◆ lowest_score()

◆ lowest_score_pose()

◆ MC()

◆ operator=()

◆ recover_low() [1/2]

◆ recover_low() [2/2]

◆ reset()

◆ reset_DMC()

◆ score_function()

◆ show_scores()

Member Data Documentation

◆ last_accepted_pose_

◆ lowest_score_pose_

◆ MC_

◆ score_function_