Public Member Functions | Private Attributes | List of all members
protocols::moves::SimulatedTempering Class Reference

#include <SimulatedTempering.hh>

Inheritance diagram for protocols::moves::SimulatedTempering:
Inheritance graph

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

◆ SimulatedTempering()

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

Member Function Documentation

◆ check_boltzmann()

bool protocols::moves::SimulatedTempering::check_boltzmann ( core::pose::Pose pose)

◆ force_next_move_reject()

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

Sets the next boltzmann() call to automatically reject.

References force_next_move_reject_.

◆ score_function() [1/2]

ScoreFunctionCOP protocols::moves::SimulatedTempering::score_function ( ) const

Returns the MonteCarlo ScoreFunction.

References scorefxn_.

◆ score_function() [2/2]

void protocols::moves::SimulatedTempering::score_function ( core::scoring::ScoreFunctionCOP  scorefxn)

Sets the ScoreFunction to <scorefxn>

References scorefxn_.

◆ set_rep_cutoff()

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

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

References rep_cutoff_.

◆ t_jump()

bool protocols::moves::SimulatedTempering::t_jump ( )

◆ temp_id()

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

◆ temperature()

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

Member Data Documentation

◆ cached_score_

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

Referenced by check_boltzmann(), and t_jump().

◆ force_next_move_reject_

bool protocols::moves::SimulatedTempering::force_next_move_reject_

◆ rep_cutoff_

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

Referenced by check_boltzmann(), and set_rep_cutoff().

◆ rep_scorefxn_

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

Referenced by SimulatedTempering().

◆ scorefxn_

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

Referenced by score_function().

◆ temp_id_

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

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

◆ temperatures_

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

Referenced by t_jump(), and temperature().

◆ weights_

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

Referenced by t_jump().

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