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protocols::moves::SimulatedTempering Class Reference

#include <SimulatedTempering.hh>

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

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 ( )
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
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().


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