protocols::moves::SimulatedTempering Class Reference

#include <SimulatedTempering.hh>

Inheritance diagram for protocols::moves::SimulatedTempering:

Public Member Functions
	SimulatedTempering (core::pose::Pose &pose, core::scoring::ScoreFunctionCOP scorefxn, utility::vector1< core::Real > const &temperatures, utility::vector1< core::Real > const &weights)
bool	check_boltzmann (core::pose::Pose &pose)
	Applies the Metropolis Criterion on pose. But does not roll back pose if reject! More...
bool	t_jump ()
	Attempt temperature jumping. More...
core::Size	temp_id () const
	Get the id of current temperature. More...
core::Real	temperature () const
	Get the current temperature. More...
void	score_function (core::scoring::ScoreFunctionCOP scorefxn)
	Sets the ScoreFunction to <scorefxn> More...
void	set_rep_cutoff (core::Real const setting)
	Sets cutoff of repusion filter, use 0 to turn it off. More...
void	force_next_move_reject ()
	Sets the next boltzmann() call to automatically reject. More...
core::scoring::ScoreFunctionCOP	score_function () const
	Returns the MonteCarlo ScoreFunction. More...

Private Attributes
utility::vector1< core::Real > const	temperatures_
utility::vector1< core::Real > const	weights_
core::scoring::ScoreFunctionCOP	scorefxn_
core::scoring::ScoreFunctionCOP	rep_scorefxn_
core::Size	temp_id_
core::Real	cached_score_
core::Real	rep_cutoff_
bool	force_next_move_reject_

Constructor & Destructor Documentation

protocols::moves::SimulatedTempering::SimulatedTempering	(	core::pose::Pose &	pose,
		core::scoring::ScoreFunctionCOP	scorefxn,
		utility::vector1< core::Real > const &	temperatures,
		utility::vector1< core::Real > const &	weights
	)

References core::scoring::fa_rep, and rep_scorefxn_.

Member Function Documentation

bool protocols::moves::SimulatedTempering::check_boltzmann

(

core::pose::Pose &

pose

)

Applies the Metropolis Criterion on pose. But does not roll back pose if reject!

References cached_score_, force_next_move_reject_, rep_cutoff_, core::scoring::rg, and temperature().

Referenced by protocols::recces::scratch::ThermalSamplingMover::apply().

void protocols::moves::SimulatedTempering::force_next_move_reject ( )

inline

Sets the next boltzmann() call to automatically reject.

References force_next_move_reject_.

void protocols::moves::SimulatedTempering::score_function

(

core::scoring::ScoreFunctionCOP

scorefxn

)

Sets the ScoreFunction to <scorefxn>

References scorefxn_.

ScoreFunctionCOP protocols::moves::SimulatedTempering::score_function

(

)

const

Returns the MonteCarlo ScoreFunction.

References scorefxn_.

void protocols::moves::SimulatedTempering::set_rep_cutoff ( core::Real const  setting )

inline

Sets cutoff of repusion filter, use 0 to turn it off.

References rep_cutoff_.

bool protocols::moves::SimulatedTempering::t_jump

(

)

Attempt temperature jumping.

References cached_score_, core::scoring::rg, temp_id_, temperature(), temperatures_, and weights_.

Referenced by protocols::recces::scratch::ThermalSamplingMover::apply().

core::Size protocols::moves::SimulatedTempering::temp_id ( ) const

inline

Get the id of current temperature.

References temp_id_.

Referenced by protocols::recces::scratch::ThermalSamplingMover::apply().

core::Real protocols::moves::SimulatedTempering::temperature ( ) const

inline

Get the current temperature.

References temp_id_, and temperatures_.

Referenced by check_boltzmann(), protocols::recces::scratch::set_gaussian_stdevs(), and t_jump().

Member Data Documentation

core::Real protocols::moves::SimulatedTempering::cached_score_

private

Referenced by check_boltzmann(), and t_jump().

bool protocols::moves::SimulatedTempering::force_next_move_reject_

private

Referenced by check_boltzmann(), and force_next_move_reject().

core::Real protocols::moves::SimulatedTempering::rep_cutoff_

private

Referenced by check_boltzmann(), and set_rep_cutoff().

core::scoring::ScoreFunctionCOP protocols::moves::SimulatedTempering::rep_scorefxn_

private

Referenced by SimulatedTempering().

core::scoring::ScoreFunctionCOP protocols::moves::SimulatedTempering::scorefxn_

private

Referenced by score_function().

core::Size protocols::moves::SimulatedTempering::temp_id_

private

Referenced by t_jump(), temp_id(), and temperature().

utility::vector1<core::Real> const protocols::moves::SimulatedTempering::temperatures_

private

Referenced by t_jump(), and temperature().

utility::vector1<core::Real> const protocols::moves::SimulatedTempering::weights_

private

Referenced by t_jump().

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

• src/protocols/moves/SimulatedTempering.hh
• src/protocols/moves/SimulatedTempering.cc