Detailed Description

Represents a scoring function on the model.

A call to the evaluate() method prompts the following events:

determine set of ScoreState objects needed by the Restraint objects being evaluated (this is cached)
call ScoreState::before_evaluate() on each of them to update configuration
call Restraint::unprotected_evaluate() to compute scores [and add derivatives in the particles, if requested]
[call ScoreState::after_evaluate() on each score state to update derivatives]
return the score

Definition at line 42 of file ScoringFunction.h.

Public Types
typedef std::pair< double, bool >	ScoreIsGoodPair

Public Member Functions
	ScoringFunction (Model *m, std::string name)

virtual Restraints	create_restraints () const =0
	Return a set of restraints equivalent to this scoring function. More...

virtual ModelObjectsTemp	do_get_outputs () const override

double	evaluate (bool derivatives)
	Evaluate and return the score for the current state of the model. More...

double	evaluate_if_below (bool derivatives, double max)

double	evaluate_if_good (bool derivatives)

double	evaluate_moved (bool derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis)
	Score when some particles have moved. More...

double	evaluate_moved_if_below (bool derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max)

double	evaluate_moved_if_good (bool derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis)

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::ModelObject
	ModelObject (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::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

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

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)

virtual std::string	get_type_name () const

Protected Member Functions
virtual void	do_add_score_and_derivatives (ScoreAccumulator sa, const ScoreStatesTemp &ss)=0

virtual void	do_add_score_and_derivatives_moved (ScoreAccumulator sa, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, const ScoreStatesTemp &ss)
	Score when only some particles have moved. More...

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::ModelObject
virtual ModelObjectsTemp	do_get_inputs () const =0

virtual ModelObjectsTemps	do_get_interactions () const

virtual void	handle_set_has_required_score_states (bool)

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

virtual void	do_destroy ()

Member Function Documentation

virtual Restraints IMP::ScoringFunction::create_restraints ( ) const

pure virtual

Return a set of restraints equivalent to this scoring function.

Implemented in IMP::core::IncrementalScoringFunction.

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

protectedpure virtual

Do the actual work of computing the score and (optional) derivatives. The list of all score states that must be updated is passed.

Implemented in IMP::core::IncrementalScoringFunction.

virtual void IMP::ScoringFunction::do_add_score_and_derivatives_moved	(	ScoreAccumulator	sa,
		const ParticleIndexes &	moved_pis,
		const ParticleIndexes &	reset_pis,
		const ScoreStatesTemp &	ss
	)

protectedvirtual

Score when only some particles have moved.

See Also: do_add_score_and_derivatives()

Definition at line 79 of file ScoringFunction.h.

virtual ModelObjectsTemp IMP::ScoringFunction::do_get_outputs ( ) const

overridevirtual

Get any Particle, Container or other ModelObjects changed by this during evaluation. This is only useful for ScoreStates, at the moment.

Implements IMP::ModelObject.

Definition at line 102 of file ScoringFunction.h.

double IMP::ScoringFunction::evaluate ( bool derivatives )

Evaluate and return the score for the current state of the model.

Returns: the resulting score

Parameters

derivatives if true, updates the derivatives of the scoring function

double IMP::ScoringFunction::evaluate_moved	(	bool	derivatives,
		const ParticleIndexes &	moved_pis,
		const ParticleIndexes &	reset_pis
	)

Score when some particles have moved.

No particles in the model other those listed should have been changed (e.g. by Monte Carlo movers) since the last evaluation (although ScoreStates may have moved particles not in this list, as a function of particles that are in the list). This should behave identically to evaluate() but may be more efficient if it can skip restraint terms that involve unchanged particles.

See Also: IMP::core::MonteCarlo::set_score_moved

Parameters

calc_derivs	Whether to calculate first derivatives.
moved_pis	Particles that have moved since the last scoring function evaluation.
reset_pis	Particles that have moved, but back to the positions they had at the last-but-one evaluation (e.g. due to a rejected Monte Carlo move).

See Also: evaluate()

bool IMP::ScoringFunction::get_had_good_score ( ) const

Return true if the last evaluate satisfied all the restraint thresholds.

Definition at line 150 of file ScoringFunction.h.

double IMP::ScoringFunction::get_last_score ( ) const

returns the score that was calculated in the last evaluate call

Definition at line 153 of file ScoringFunction.h.

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

ScoringFunction.h

Detailed Description

Public Types

Public Member Functions

Protected Member Functions

Member Function Documentation