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IMP Reference Guide  develop.b708a66810,2021/08/02
The Integrative Modeling Platform
IMP::core::TypedPairScore Class Reference

Delegate to another PairScore depending on particle types. More...

#include <IMP/core/TypedPairScore.h>

+ Inheritance diagram for IMP::core::TypedPairScore:

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.

Definition at line 27 of file TypedPairScore.h.

Public Member Functions

 TypedPairScore (IntKey typekey, bool allow_invalid_types=true)
 Constructor. More...
 
virtual ModelObjectsTemp do_get_inputs (Model *m, const ParticleIndexes &pis) const
 Overload this method to specify the inputs. More...
 
double evaluate_if_good_indexes (Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const
 
virtual double evaluate_index (Model *m, const ParticleIndexPair &p, DerivativeAccumulator *da) const
 Compute the score and the derivative if needed. More...
 
double evaluate_indexes (Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const
 Compute the score and the derivative if needed over a set. More...
 
virtual std::string get_type_name () const
 
virtual ::IMP::VersionInfo get_version_info () const
 Get information about the module and version of the object. More...
 
void set_pair_score (PairScore *ps, Int atype, Int btype)
 Set the PairScore to delegate to for a given pair of particle types. More...
 
virtual void set_particle_type (Particle *) const
 Set the particle's type. 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...
 
- 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 ParticlePairPassArgument
 
typedef const ParticleIndexPairPassIndexArgument
 
- 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 ()
 

Constructor & Destructor Documentation

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

Constructor.

Parameters
[in]typekeyThe IntKey used to denote the type of each particle.
[in]allow_invalid_typesDesired 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.

Member Function Documentation

virtual ModelObjectsTemp IMP::core::TypedPairScore::do_get_inputs ( Model m,
const ParticleIndexes pis 
) const
virtual

Overload this method to specify the inputs.

Implements IMP::ParticleInputs.

double IMP::core::TypedPairScore::evaluate_if_good_indexes ( Model m,
const ParticleIndexPairs o,
DerivativeAccumulator da,
double  max,
unsigned int  lower_bound,
unsigned int  upper_bound 
) const
virtual

Compute the score and the derivative if needed over a set, only if "good". This functions similarly to evaluate_indexes(), but may terminate the computation early if the total score is higher than max.

Returns
the score if score<= max or some arbitrary value > max otherwise.
Note
Implementations for these are provided by the IMP_PAIR_SCORE() macro.

Reimplemented from IMP::PairScore.

Definition at line 73 of file TypedPairScore.h.

virtual double IMP::core::TypedPairScore::evaluate_index ( Model m,
const ParticleIndexPair vt,
DerivativeAccumulator da 
) const
virtual

Compute the score and the derivative if needed.

Parameters
mthe model of vt
vtthe index in m of an object of type ParticlePair
daa DerivativeAccumulator that weights computed derivatives. If nullptr, derivatives will not be computed.

Implements IMP::PairScore.

double IMP::core::TypedPairScore::evaluate_indexes ( Model m,
const ParticleIndexPairs 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 ParticlePair, 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_PAIR_SCORE() macro.

Reimplemented from IMP::PairScore.

Definition at line 73 of file TypedPairScore.h.

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

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 74 of file TypedPairScore.h.

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]psPairScore to use at evaluate time.
[in]atypeFirst particle type.
[in]btypeSecond particle type.

Definition at line 62 of file TypedPairScore.h.

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.

Definition at line 55 of file TypedPairScore.h.


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