IMP logo
IMP Reference Guide  2.16.0
The Integrative Modeling Platform
IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT > Class Template Reference

Create efficient surface distance-based pair scores. More...

#include <IMP/score_functor/SurfaceDistancePairScore.h>

+ Inheritance diagram for IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >:

Detailed Description

template<class DistanceScoreT>
class IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >

Create efficient surface distance-based pair scores.

This class allows one to create efficient distance-based pair scores between a surface and a point in C++ by simply writing a functor (Score) that does the scoring.

Note
In the passed ParticleIndexPair, the first particle must be for the surface.
See Also
SurfaceDistancePairScore
DistancePairScore
Score

Definition at line 32 of file score_functor/SurfaceDistancePairScore.h.

Public Types

typedef DistanceScoreT DistanceScore
 
- Public Types inherited from IMP::PairScore
typedef ParticlePair Argument
 
typedef ParticleIndexPair IndexArgument
 
typedef PairModifier Modifier
 
typedef const ParticlePairPassArgument
 
typedef const ParticleIndexPairPassIndexArgument
 

Public Member Functions

 SurfaceDistancePairScore (const DistanceScore &t0, std::string name="FunctorSurfaceDistancePairScore %1%")
 
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 &pip, 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...
 
double evaluate_indexes_delta (Model *m, const ParticleIndexPairs &p, 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...
 
double evaluate_indexes_scores (Model *m, const ParticleIndexPairs &p, 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...
 
DistanceScoreT & get_score_functor ()
 
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...
 
- 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

- 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

template<class DistanceScoreT >
virtual ModelObjectsTemp IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >::do_get_inputs ( Model m,
const ParticleIndexes pis 
) const
virtual

Overload this method to specify the inputs.

Implements IMP::ParticleInputs.

template<class DistanceScoreT >
double IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >::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 66 of file score_functor/SurfaceDistancePairScore.h.

template<class DistanceScoreT >
virtual double IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >::evaluate_index ( Model m,
const ParticleIndexPair pip,
DerivativeAccumulator da 
) const
virtual

Compute the score and the derivative if needed.

Note
In the passed ParticleIndexPair, the first particle must be for the surface.

Implements IMP::PairScore.

template<class DistanceScoreT >
double IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >::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 one past 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 66 of file score_functor/SurfaceDistancePairScore.h.

template<class DistanceScoreT >
double IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >::evaluate_indexes_delta ( Model m,
const ParticleIndexPairs o,
DerivativeAccumulator da,
const std::vector< unsigned > &  indexes,
std::vector< double > &  score 
) const
virtual

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

The score for each o[indexes[x]] is updated in score[indexes[x]] and the total difference between the old and new score values (over the set) is returned.

Reimplemented from IMP::PairScore.

Definition at line 66 of file score_functor/SurfaceDistancePairScore.h.

template<class DistanceScoreT >
double IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >::evaluate_indexes_scores ( Model m,
const ParticleIndexPairs o,
DerivativeAccumulator da,
unsigned int  lower_bound,
unsigned int  upper_bound,
std::vector< double > &  score 
) const
virtual

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

Like regular evaluate_indexes(), but the score for each o[x] is also returned as score[x].

Reimplemented from IMP::PairScore.

Definition at line 66 of file score_functor/SurfaceDistancePairScore.h.

template<class DistanceScoreT >
virtual ::IMP::VersionInfo IMP::score_functor::SurfaceDistancePairScore< DistanceScoreT >::get_version_info ( ) const
virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 67 of file score_functor/SurfaceDistancePairScore.h.


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