IMP::core::TypedPairScore Class Reference

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Detailed Description

Delegate to another PairScore depending on particle types.

Each particle is given an integer type, which is used at evaluate time to select a PairScore to use for a given pair of particles. (The ordering of the particles does not matter.) After creating the object, call set_pair_score() to tell it the PairScore objects you want to use for each pair of particle types.

Note:

For efficiency, you should probably use the container::PredicatePairRestraint instead.

Inheritance diagram for IMP::core::TypedPairScore:

List of all members.

Public Member Functions
	TypedPairScore (IntKey typekey, bool allow_invalid_types=true)
	Constructor.
void	set_pair_score (PairScore *ps, Int atype, Int btype)
	Set the PairScore to delegate to for a given pair of particle types.
virtual void	set_particle_type (Particle *) const
	Set the particle's type.
Public Member Functions inherited from IMP::PairScore
	PairScore (std::string name="PairScore %1%")
Restraints	create_current_decomposition (const ParticlePair &vt) const
virtual double	evaluate (const ParticlePair &vt, DerivativeAccumulator *da) const =0
	Compute the score and the derivative if needed.
virtual double	evaluate (const ParticlePairsTemp &o, DerivativeAccumulator *da) 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.
virtual double	evaluate_if_good_indexes (Model *m, const ParticleIndexPairs &o, DerivativeAccumulator *da, double max) const
virtual double	evaluate_index (Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const
	Compute the score and the derivative if needed.
virtual double	evaluate_indexes (Model *m, const ParticleIndexPairs &o, DerivativeAccumulator *da) const
virtual ContainersTemp	get_input_containers (Particle *p) const =0
virtual ParticlesTemp	get_input_particles (Particle *p) const =0
Public Member Functions inherited from IMP::base::Object
std::size_t	__hash__ () const
virtual std::string	get_type_name () const =0
	Return a string identifying the type of the object.
virtual IMP::base::VersionInfo	get_version_info () const =0
	Get information about the module and version of the object.
void	set_check_level (CheckLevel l)
void	set_log_level (LogLevel l)
	Set the logging level used in this object.
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)

Static Public Member Functions
static TypedPairScore *	get_from (IMP::base::Object *o)

Additional Inherited Members
Public Types inherited from IMP::PairScore
typedef ParticlePair	Argument
typedef ParticleIndexPair	IndexArgument

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Constructor & Destructor Documentation

IMP::core::TypedPairScore::TypedPairScore	(	IntKey	typekey,
		bool	allow_invalid_types = true
	)

Constructor.

Parameters:

[in]	typekey	The IntKey used to denote the type of each particle.
[in]	allow_invalid_types	Desired behavior for particle pairs that have types not covered by set_pair_score(). If true, the score returned for these pairs is zero. If false, evaluate() raises a ValueException.

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Member Function Documentation

void IMP::core::TypedPairScore::set_pair_score	(	PairScore *	ps,
		Int	atype,
		Int	btype
	)

Set the PairScore to delegate to for a given pair of particle types.

Parameters:

[in]	ps	PairScore to use at evaluate time.
[in]	atype	First particle type.
[in]	btype	Second particle type.

virtual void IMP::core::TypedPairScore::set_particle_type ( Particle *  ) const

virtual

Set the particle's type.

At evaluate time, if a given particle does not have the typekey attribute, this method is called. Here it does nothing, but it could be overridden in a subclass to automatically set the type of a particle, e.g. from other particle attributes such as an atom or residue name.

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

• TypedPairScore.h