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IMP Reference Guide  develop.e1fe35f,2019/09/17
The Integrative Modeling Platform
IMP::SingletonScore Class Referenceabstract

Abstract class for scoring object(s) of type ParticleIndex. More...

#include <IMP/SingletonScore.h>

+ Inheritance diagram for IMP::SingletonScore:

Detailed Description

Abstract class for scoring object(s) of type ParticleIndex.

SingletonScore will evaluate the score and derivatives for passed object(s) of type ParticleIndex.

Use in conjunction with various restraints such as IMP::container::SingletonsRestraint or IMP::core::SingletonRestraint. The restraints couple the score functions with appropriate lists of object(s) of type ParticleIndex.

Implementers should check out IMP_SINGLETON_SCORE().

See Also
PredicateSingletonRestraint

Definition at line 37 of file SingletonScore.h.

Public Types

typedef ParticleArgument
 
typedef ParticleIndex IndexArgument
 
typedef SingletonModifier Modifier
 
typedef ParticlePassArgument
 
typedef ParticleIndex PassIndexArgument
 

Public Member Functions

 SingletonScore (std::string name="SingletonScore %1%")
 
Restraints create_current_decomposition (Model *m, ParticleIndex vt) const
 
virtual double evaluate_if_good_index (Model *m, ParticleIndex 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 ParticleIndexes &o, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const
 
virtual double evaluate_index (Model *m, ParticleIndex vt, DerivativeAccumulator *da) const =0
 Compute the score and the derivative if needed. More...
 
virtual double evaluate_indexes (Model *m, const ParticleIndexes &o, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) 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
 
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 Restraints do_create_current_decomposition (Model *m, ParticleIndex vt) const
 Override this to return your own decomposition. More...
 
- Protected Member Functions inherited from IMP::ParticleInputs
virtual ModelObjectsTemp do_get_inputs (Model *m, const ParticleIndexes &pis) const =0
 Overload this method to specify the inputs. 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

Restraints IMP::SingletonScore::create_current_decomposition ( Model m,
ParticleIndex  vt 
) const

Decompose this SingletonScore into a set of currently positive restraints over vt. The scoring function and derivatives should be equal to the current score. The default implementation returns a single restraint with this score bound to vt, or zero restraints if the score equals zero.

virtual Restraints IMP::SingletonScore::do_create_current_decomposition ( Model m,
ParticleIndex  vt 
) const
protectedvirtual

Override this to return your own decomposition.

Reimplemented in IMP::container::MinimumSingletonScore.

virtual double IMP::SingletonScore::evaluate_if_good_index ( Model m,
ParticleIndex  vt,
DerivativeAccumulator da,
double  max 
) const
virtual

Compute the score and the derivative if needed, only if "good".

This functions similarly to evaluate_index(), but may terminate the computation early if the score is higher than max.

Returns
the score if score<= max or some arbitrary value > max otherwise.
virtual double IMP::SingletonScore::evaluate_if_good_indexes ( Model m,
const ParticleIndexes o,
DerivativeAccumulator da,
double  max,
unsigned int  lower_bound,
unsigned int  upper_bound 
) const
virtual
virtual double IMP::SingletonScore::evaluate_indexes ( Model m,
const ParticleIndexes o,
DerivativeAccumulator da,
unsigned int  lower_bound,
unsigned int  upper_bound 
) const
virtual

Compute the score and the derivative if needed over a set.

Parameters
mthe model of o
oobjects of type Particle, specified by index
daa derivative accumulator that weights computed derivatives. If nullptr, derivatives will not be computed.
lower_boundindex of first item in o to evaluate
upper_boundindex of last item in o to evaluate
Note
Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.

Reimplemented in IMP::core::PredicateSingletonScore< Predicate, Score >, IMP::core::SphereDistanceToSingletonScore, IMP::npctransport::ZBiasSingletonScore, IMP::npctransport::HarmonicSpringSingletonScore, IMP::core::GenericDistanceToSingletonScore< UF >, IMP::atom::ImproperSingletonScore, IMP::npctransport::ExcludeZRangeSingletonScore, IMP::core::GenericBoundingSphere3DSingletonScore< UF >, IMP::spb::TiltSingletonScore, IMP::core::GenericBoundingBox3DSingletonScore< UF >, IMP::atom::AngleSingletonScore, IMP::core::GenericAttributeSingletonScore< UF >, IMP::core::GenericAttributeSingletonScore< core::Harmonic >, IMP::atom::BondSingletonScore, IMP::atom::DihedralSingletonScore, and IMP::container::MinimumSingletonScore.


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