Detailed Description

Score distance between two particle centers using a harmonic function.

Score a pair of particles based on the distance between their centers, using a harmonic function. This is faster than using a regular DistancePairScore combined with a Harmonic UnaryFunction.

Note: implicitly assumes the scored particles are decorated as XYZR.

See Also: XYZR; SphereDistancePairScore; DistancePairScore; SoftSpherePairScore

Definition at line 54 of file core/DistancePairScore.h.

Public Member Functions
	HarmonicDistancePairScore (double x0, double k, std::string name="HarmonicDistancePairScore%1%")

ModelObjectsTemp	do_get_inputs (Model *m, const ParticleIndexes &pis) const
	Overload this method to specify the inputs. More...

double	evaluate_index (Model m, const ParticleIndexPair &pip, DerivativeAccumulator da) const
	Compute the score and the derivative if needed. More...

virtual std::string	get_type_name () const override

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

Public Member Functions inherited from IMP::PairScore
	PairScore (std::string name="PairScore %1%")

Restraints	create_current_decomposition (Model *m, const ParticleIndexPair &vt) const

virtual double	evaluate_if_good_index (Model m, const ParticleIndexPair &vt, DerivativeAccumulator da, double max) const
	Compute the score and the derivative if needed, only if "good". More...

virtual double	evaluate_if_good_indexes (Model m, const ParticleIndexPairs &o, DerivativeAccumulator da, double max, unsigned int lower_bound, unsigned int upper_bound) const

virtual double	evaluate_indexes (Model m, const ParticleIndexPairs &o, DerivativeAccumulator da, unsigned int lower_bound, unsigned int upper_bound) const
	Compute the score and the derivative if needed over a set. More...

virtual double	evaluate_indexes_delta (Model m, const ParticleIndexPairs &o, DerivativeAccumulator da, const std::vector< unsigned > &indexes, std::vector< double > &score) const
	Compute the change in score and the derivative if needed over a set. More...

virtual double	evaluate_indexes_scores (Model m, const ParticleIndexPairs &o, DerivativeAccumulator da, unsigned int lower_bound, unsigned int upper_bound, std::vector< double > &score) const
	Compute the score and the derivative if needed over a set. More...

Public Member Functions inherited from IMP::ParticleInputs
ModelObjectsTemp	get_inputs (Model *m, const ParticleIndexes &pis) const
	Get the ModelObjects read when the given list of particles is used. More...

Public Member Functions inherited from IMP::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::PairScore
typedef ParticlePair	Argument

typedef ParticleIndexPair	IndexArgument

typedef PairModifier	Modifier

typedef const ParticlePair &	PassArgument

typedef const ParticleIndexPair &	PassIndexArgument

Protected Member Functions inherited from IMP::PairScore
virtual Restraints	do_create_current_decomposition (Model *m, const ParticleIndexPair &vt) const
	Override this to return your own decomposition. More...

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

ModelObjectsTemp IMP::core::HarmonicDistancePairScore::do_get_inputs	(	Model *	m,
		const ParticleIndexes &	pis
	)		const

virtual

Overload this method to specify the inputs.

Implements IMP::ParticleInputs.

double IMP::core::HarmonicDistancePairScore::evaluate_index	(	Model *	m,
		const ParticleIndexPair &	vt,
		DerivativeAccumulator *	da
	)		const

virtual

Compute the score and the derivative if needed.

Parameters

m	the model of vt
vt	the index in m of an object of type ParticlePair
da	a DerivativeAccumulator that weights computed derivatives. If nullptr, derivatives will not be computed.

Implements IMP::PairScore.

virtual ::IMP::VersionInfo IMP::core::HarmonicDistancePairScore::get_version_info ( ) const

overridevirtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 54 of file core/DistancePairScore.h.

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

core/DistancePairScore.h

Detailed Description

Public Member Functions

Additional Inherited Members

Member Function Documentation