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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_CATIONPIINTERACTIONSCORE_HPP
30 #define CDPL_PHARM_CATIONPIINTERACTIONSCORE_HPP
51 static constexpr
double DEF_MIN_DISTANCE = 3.5;
52 static constexpr
double DEF_MAX_DISTANCE = 5.5;
53 static constexpr
double DEF_MAX_ANGLE = 30.0;
72 double max_ang = DEF_MAX_ANGLE);
99 #endif // CDPL_PHARM_CATIONPIINTERACTIONSCORE_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
CationPiInteractionScore.
Definition: CationPiInteractionScore.hpp:48
std::function< double(double)> AngleScoringFunction
Definition: CationPiInteractionScore.hpp:61
FeatureInteractionScore.
Definition: FeatureInteractionScore.hpp:50
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CationPiInteractionScore(bool aro_cat, double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE, double max_ang=DEF_MAX_ANGLE)
Constructs a CationPiInteractionScore functor with the specified constraints.
Definition of the class CDPL::Pharm::FeatureInteractionScore.
double operator()(const Feature &ftr1, const Feature &ftr2) const
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
double getMinDistance() const
std::shared_ptr< CationPiInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated CationPiInteractionScore instance...
Definition: CationPiInteractionScore.hpp:58
void setDistanceScoringFunction(const DistanceScoringFunction &func)
std::function< double(double)> DistanceScoringFunction
Definition: CationPiInteractionScore.hpp:60
void setAngleScoringFunction(const AngleScoringFunction &func)
The namespace of the Chemical Data Processing Library.
double getMaxDistance() const
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
double getMaxAngle() const
Feature.
Definition: Feature.hpp:48