protocols::loop_modeling::loggers::ScoreVsRmsd Class Reference

Report scores and RMSDs for every conformation that gets sampled. More...

#include <ScoreVsRmsd.hh>

Public Member Functions
	ScoreVsRmsd (Pose const &native, Loop const &loop)
	Constructor with native state and loop arguments. More...
void	log_monte_carlo_ (protocols::moves::MonteCarlo const &monte_carlo)
	Record a score and RMSD for the given pose. More...
void	log_ending_ (Pose const &pose)
	Write all the recorded data to a space-separated value file. More...
Public Member Functions inherited from protocols::loop_modeling::loggers::Logger
void	log_beginning (Pose const &pose, Size I, Size J, Size K)
	Record the beginning of a simulation. More...
void	log_beginning (Pose const &pose, utility::vector1< Size > iterations)
	Record the beginning of a simulation. More...
void	log_iteration (Pose const &pose, Size i, Size j, Size k)
	Record the start of another iteration. More...
void	log_monte_carlo (protocols::moves::MonteCarlo const &monte_carlo)
	Record the result of a MonteCarlo acceptance check. More...
void	log_monte_carlo (protocols::moves::MonteCarloCOP monte_carlo)
	Record the result of a MonteCarlo acceptance check. More...
void	log_ending (Pose const &pose)
	Record the end of a simulation. More...

Private Attributes
Pose	native_
Loops	loops_
ScoreToRmsdMap	map_
std::ofstream	file_

Additional Inherited Members
Protected Member Functions inherited from protocols::loop_modeling::loggers::Logger
virtual void	log_beginning_ (Pose const &)
	Reimplemented by subclasses to record the beginning of a simulation. More...
virtual void	log_iteration_ (Pose const &)
	Reimplemented by subclasses to record the start of another iteration. More...
Size	get_iteration_as_int () const
	Return the current iteration as an integer. More...
Size	get_max_iteration_as_int () const
	Return the number of iterations that will be run in the current simulation as an integer. More...
string	get_iteration_as_string () const
	Return the current iteration as a string. More...
string	get_max_iteration_as_string () const
	Return the number of iterations that will be run in the current simulation as an string. More...
Size	get_num_digits (Size value) const
	Return the number of digits in the given number. More...

Detailed Description

Report scores and RMSDs for every conformation that gets sampled.

Constructor & Destructor Documentation

protocols::loop_modeling::loggers::ScoreVsRmsd::ScoreVsRmsd	(	Pose const &	native,
		Loop const &	loop
	)

Constructor with native state and loop arguments.

Note that while LoopProtocol can simultaneously sample any number of loops, this logger can only focus on one loop. So you may have to use several of these loggers to cover every loop in the simulation.

Member Function Documentation

void protocols::loop_modeling::loggers::ScoreVsRmsd::log_ending_ ( Pose const &  pose )

virtual

Write all the recorded data to a space-separated value file.

Reimplemented from protocols::loop_modeling::loggers::Logger.

References file, fixed, and pair.

void protocols::loop_modeling::loggers::ScoreVsRmsd::log_monte_carlo_ ( protocols::moves::MonteCarlo const &  monte_carlo )

virtual

Record a score and RMSD for the given pose.

Reimplemented from protocols::loop_modeling::loggers::Logger.

References protocols::moves::MonteCarlo::last_accepted_pose(), protocols::moves::MonteCarlo::last_accepted_score(), protocols::loops::loop_rmsd(), protocols::moves::MonteCarlo::mc_accepted(), rmsd, and score.

Member Data Documentation

std::ofstream protocols::loop_modeling::loggers::ScoreVsRmsd::file_

private

Loops protocols::loop_modeling::loggers::ScoreVsRmsd::loops_

private

ScoreToRmsdMap protocols::loop_modeling::loggers::ScoreVsRmsd::map_

private

Pose protocols::loop_modeling::loggers::ScoreVsRmsd::native_

private

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

• symlinks/rosetta/src/protocols/loop_modeling/loggers/ScoreVsRmsd.hh
• symlinks/rosetta/src/protocols/loop_modeling/loggers/ScoreVsRmsd.cc