Detailed Description

This is a scoring function that computes the score efficiently when a small number of particles are changed.

Note: At the moment moves of one particle at a time are handled most efficiently.; Only full evaluation is supported and information about restraint sets and such are lost (and so one can't count on information about whether the score is good).

The ensure proper evaluation, the ScoringFunction is divided into a number of sub scoring functions, one for each possibly moved particle.

Definition at line 38 of file IncrementalScoringFunction.h.

Public Member Functions
	IncrementalScoringFunction (const kernel::ParticlesTemp &to_move, const kernel::RestraintsTemp &rs, double weight=1.0, double max=NO_MAX, std::string name="IncrementalScoringFunction%1%")

void	add_close_pair_score (PairScore *ps, double distance, const kernel::ParticlesTemp &particles, const PairPredicates &filters)

void	add_close_pair_score (PairScore *ps, double distance, const kernel::ParticlesTemp &particles)

void	clear_close_pair_scores ()

virtual kernel::Restraints	create_restraints () const
	Return a set of restraints equivalent to this scoring function. More...

void	do_add_score_and_derivatives (IMP::ScoreAccumulator sa, const ScoreStatesTemp &ss)

virtual kernel::ModelObjectsTemp	do_get_inputs () const

kernel::ParticleIndexes	get_movable_indexes () const

virtual std::string	get_type_name () const

virtual ::IMP::base::VersionInfo	get_version_info () const
	Get information about the module and version of the object. More...

virtual void	handle_set_has_required_score_states (bool)

void	reset_moved_particles ()

void	set_moved_particles (const kernel::ParticleIndexes &p)

Public Member Functions inherited from IMP::kernel::ScoringFunction
	ScoringFunction (kernel::Model *m, std::string name)

virtual ModelObjectsTemp	do_get_outputs () const

double	evaluate (bool derivatives)
	Evaluate and return the score. More...

double	evaluate_if_below (bool derivatives, double max)

double	evaluate_if_good (bool derivatives)

bool	get_had_good_score () const

double	get_last_score () const
	returns the score that was calculated in the last evaluate call More...

Public Member Functions inherited from IMP::kernel::ModelObject
	ModelObject (kernel::Model *m, std::string name)

bool	get_has_dependencies () const
	Return whether this object has dependencies computed. More...

bool	get_has_required_score_states () const
	Return whether score states are computed. More...

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const
	Get the interacting sets induced by this ModelObject. More...

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

const ScoreStatesTemp &	get_required_score_states () const
	Get the score states that are ancestors of this in the dependency graph. More...

void	set_has_dependencies (bool tf)
	Either invalidate the dependencies or ensure they are correct. More...

void	set_has_required_score_states (bool tf)
	Compute the required score states. More...

Public Member Functions inherited from IMP::base::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Additional Inherited Members
Public Types inherited from IMP::kernel::ScoringFunction
typedef std::pair< double, bool >	ScoreIsGoodPair

Protected Member Functions inherited from IMP::kernel::ScoringFunction
virtual void	do_add_score_and_derivatives (ScoreAccumulator sa, const ScoreStatesTemp &ss)=0

ScoreAccumulator	get_score_accumulator (bool deriv)

ScoreAccumulator	get_score_accumulator_if_below (bool deriv, double max)

ScoreAccumulator	get_score_accumulator_if_good (bool deriv)

Protected Member Functions inherited from IMP::kernel::ModelObject
virtual ModelObjectsTemps	do_get_interactions () const

Protected Member Functions inherited from IMP::base::Object
	Object (std::string name)
	Construct an object with the given name. More...

virtual void	do_destroy ()

Constructor & Destructor Documentation

IMP::core::IncrementalScoringFunction::IncrementalScoringFunction	(	const kernel::ParticlesTemp &	to_move,
		const kernel::RestraintsTemp &	rs,
		double	weight = `1.0`,
		double	max = `NO_MAX`,
		std::string	name = `"IncrementalScoringFunction%1%"`
	)

Pass the particles that will be individually moved, and the list of restraints to evaluate on them.

Parameters

to_move	particles to be moved, must contain at least one particle
rs	restraints (can be empty in principle, in which case the score is 0)
weight	the weight used to scale the restraints
max	maximum value for evaluate_if_good or evaluate_if_below, can be ignored for most purposes
name	The name template to use for the scoring function.

Member Function Documentation

void IMP::core::IncrementalScoringFunction::add_close_pair_score	(	PairScore *	ps,
		double	distance,
		const kernel::ParticlesTemp &	particles,
		const PairPredicates &	filters
	)

Close pairs scores can be handled separately for efficiency, to do that, add a pair score here to act on the list of particles.

virtual kernel::Restraints IMP::core::IncrementalScoringFunction::create_restraints ( ) const

virtual

Return a set of restraints equivalent to this scoring function.

Implements IMP::kernel::ScoringFunction.

virtual kernel::ModelObjectsTemp IMP::core::IncrementalScoringFunction::do_get_inputs ( ) const

virtual

Get any Particle, Container or other ModelObjects read by this during evaluation. If you read everything in a container, you can just return that container.

Implements IMP::kernel::ModelObject.

virtual ::IMP::base::VersionInfo IMP::core::IncrementalScoringFunction::get_version_info ( ) const

virtual

Get information about the module and version of the object.

Reimplemented from IMP::base::Object.

Definition at line 113 of file IncrementalScoringFunction.h.

virtual void IMP::core::IncrementalScoringFunction::handle_set_has_required_score_states ( bool )

virtual

Called when set_has_required_score_states() is called.

Reimplemented from IMP::kernel::ModelObject.

void IMP::core::IncrementalScoringFunction::reset_moved_particles ( )

Undo the last moved particles. This is similar in effect to, but perhaps more efficient than, calling set_moved_particles() a second time with the same list.

void IMP::core::IncrementalScoringFunction::set_moved_particles ( const kernel::ParticleIndexes & p )

Set which particles have moved since the last evaluate.

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

IncrementalScoringFunction.h

Detailed Description

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation