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protocols::moves::ReplicaExchangeMC Class Reference

#include <ReplicaExchangeMC.hh>

Inheritance diagram for protocols::moves::ReplicaExchangeMC:
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Collaboration diagram for protocols::moves::ReplicaExchangeMC:
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Public Types

typedef MonteCarlo Parent
 
typedef core::Size Size
 
- Public Types inherited from protocols::moves::MonteCarlo
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
 

Public Member Functions

 ReplicaExchangeMC (Pose const &init_pose, ScoreFunction const &scorefxn, utility::vector1< core::Real > const &tlist, core::Size nint)
 
 ReplicaExchangeMC (ScoreFunction const &scorefxn, utility::vector1< core::Real > const &tlist, core::Size nint)
 
void init ()
 
 ~ReplicaExchangeMC ()
 
void build_temperature_list (double *elist)
 
bool boltzmann (Pose &pose, std::string const &move_type="unk", core::Real const proposal_density_ratio=1)
 
- Public Member Functions inherited from protocols::moves::MonteCarlo
 MonteCarlo (MonteCarlo const &)
 Copy constructor. More...
 
 MonteCarlo (Pose const &init_pose, ScoreFunction const &scorefxn, Real const temperature)
 Constructs a useable MonteCarlo object. More...
 
 MonteCarlo (ScoreFunction const &scorefxn, Real const temperature)
 Constructor without Pose – call reset(pose) before first use. More...
 
virtual ~MonteCarlo ()
 Empty destructor in C++ file to reduce number of necessary includes. More...
 
void reset_scorefxn (Pose const &init_pose, ScoreFunction const &scorefxn)
 Resets the ScoreFunction. More...
 
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_temperature_delta=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 (core::Real score_delta, std::string const &move_type="unk", core::Real const proposal_density_ratio=1)
 Applies the Metropolis Criterion on the inputted pose based on the supplied score delta. More...
 
void reset (Pose const &pose)
 Sets lowest score pose and last accepted pose to the score of <pose> More...
 
void reset_last_accepted (Pose const &pose)
 Sets the last accepted pose to the score of <pose> 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...
 
void set_last_accepted_pose (Pose const &pose)
 Sets the last accepted pose to the score of <pose> More...
 
void set_lowest_score_pose (Pose const &pose)
 Sets the lowest score pose to the score of <pose> 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...
 
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...
 
Size total_trials () const
 Returns the total number of trials since the last reset. More...
 
Real last_accepted_score () const
 Returns the score value of the last accepted pose. 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...
 
void clear_poses ()
 Removes last accepted pose and lowest score pose. More...
 
void set_update_boinc (bool setting)
 no brief for now More...
 
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...
 
Size check_frequency () const
 

Private Attributes

int rank_
 
int size_
 
core::Size nreplica_frequency_
 
core::Size ntrials_
 
utility::vector1< core::RealTlist_
 
utility::vector1
< utility::vector1< std::pair
< int, int > > > 
exchange_schedule
 
double * last_energylist
 
intT_tag
 
intT_rev
 
int T_ndx
 

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::moves::ReplicaExchangeMC::ReplicaExchangeMC ( Pose const &  init_pose,
ScoreFunction const &  scorefxn,
utility::vector1< core::Real > const &  tlist,
core::Size  nint 
)

References init().

protocols::moves::ReplicaExchangeMC::ReplicaExchangeMC ( ScoreFunction const &  scorefxn,
utility::vector1< core::Real > const &  tlist,
core::Size  nint 
)

References init().

protocols::moves::ReplicaExchangeMC::~ReplicaExchangeMC ( )

References last_energylist, T_rev, and T_tag.

Member Function Documentation

bool protocols::moves::ReplicaExchangeMC::boltzmann ( Pose pose,
std::string const &  move_type = "unk",
core::Real const  proposal_density_ratio = 1 
)
void protocols::moves::ReplicaExchangeMC::build_temperature_list ( double *  elist)
void protocols::moves::ReplicaExchangeMC::init ( void  )

Member Data Documentation

utility::vector1< utility::vector1<std::pair<int, int> > > protocols::moves::ReplicaExchangeMC::exchange_schedule
private

Referenced by build_temperature_list(), and init().

double* protocols::moves::ReplicaExchangeMC::last_energylist
private

Referenced by boltzmann(), init(), and ~ReplicaExchangeMC().

core::Size protocols::moves::ReplicaExchangeMC::nreplica_frequency_
private

Referenced by boltzmann(), and init().

core::Size protocols::moves::ReplicaExchangeMC::ntrials_
private

Referenced by boltzmann().

int protocols::moves::ReplicaExchangeMC::rank_
private

Referenced by boltzmann(), and init().

int protocols::moves::ReplicaExchangeMC::size_
private

Referenced by init().

int protocols::moves::ReplicaExchangeMC::T_ndx
private

Referenced by boltzmann(), and init().

int* protocols::moves::ReplicaExchangeMC::T_rev
private
int* protocols::moves::ReplicaExchangeMC::T_tag
private
utility::vector1<core::Real> protocols::moves::ReplicaExchangeMC::Tlist_
private

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