29 #ifndef CDPL_PHARM_FEATUREINTERACTIONSCORECOMBINER_HPP
30 #define CDPL_PHARM_FEATUREINTERACTIONSCORECOMBINER_HPP
Definition of class CDPL::Pharm::FeatureInteractionScore.
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Composite Pharm::FeatureInteractionScore that combines two underlying interaction scores via a user-s...
Definition: FeatureInteractionScoreCombiner.hpp:49
std::function< double(double, double)> CombinationFunction
Type of the binary function that combines two score values into the final score.
Definition: FeatureInteractionScoreCombiner.hpp:58
FeatureInteractionScoreCombiner(const InteractionScore &score1, const InteractionScore &score2)
Constructs a FeatureInteractionScoreCombiner that returns the maximum of the two score values.
double operator()(const Feature &ftr1, const Feature &ftr2) const
Evaluates the combined interaction score between features ftr1 and ftr2.
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
Evaluates the combined interaction score with the first feature represented only by its 3D position f...
FeatureInteractionScoreCombiner(const InteractionScore &score1, const InteractionScore &score2, const CombinationFunction &comb_func)
Constructs a FeatureInteractionScoreCombiner that combines the score values calculated by two feature...
FeatureInteractionScore::SharedPointer InteractionScore
Type of the shared pointer to an underlying interaction score.
Definition: FeatureInteractionScoreCombiner.hpp:61
std::shared_ptr< FeatureInteractionScoreCombiner > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureInteractionScoreCombiner i...
Definition: FeatureInteractionScoreCombiner.hpp:55
Abstract base class for scoring functors that quantify the strength of a directional pharmacophore-fe...
Definition: FeatureInteractionScore.hpp:51
std::shared_ptr< FeatureInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureInteractionScore instances...
Definition: FeatureInteractionScore.hpp:57
Abstract base class representing a single pharmacophore feature within a parent Pharm::Pharmacophore.
Definition: Feature.hpp:48
CVector< double, 3 > Vector3D
Bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:2937
The namespace of the Chemical Data Processing Library.