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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_XBONDINGINTERACTIONSCORE_HPP
30 #define CDPL_PHARM_XBONDINGINTERACTIONSCORE_HPP
53 static constexpr
double DEF_MIN_AX_DISTANCE = 1.6;
54 static constexpr
double DEF_MAX_AX_DISTANCE = 4.0;
55 static constexpr
double DEF_MIN_AXB_ANGLE = 150.0;
56 static constexpr
double DEF_MAX_ACC_ANGLE = 35.0;
76 double min_axb_ang = DEF_MIN_AXB_ANGLE,
double max_acc_ang = DEF_MAX_ACC_ANGLE);
109 #endif // CDPL_PHARM_XBONDINGINTERACTIONSCORE_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
XBondingInteractionScore(bool don_acc, double min_ax_dist=DEF_MIN_AX_DISTANCE, double max_ax_dist=DEF_MAX_AX_DISTANCE, double min_axb_ang=DEF_MIN_AXB_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
Constructs a XBondingInteractionScore functor with the specified scores.
FeatureInteractionScore.
Definition: FeatureInteractionScore.hpp:50
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void setAXBAngleScoringFunction(const AngleScoringFunction &func)
Definition of the class CDPL::Pharm::FeatureInteractionScore.
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
double getMinAXDistance() const
void setAcceptorAngleScoringFunction(const AngleScoringFunction &func)
void setDistanceScoringFunction(const DistanceScoringFunction &func)
double getMaxAcceptorAngle() const
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
std::function< double(double)> DistanceScoringFunction
Definition: XBondingInteractionScore.hpp:63
double getMaxAXDistance() const
std::function< double(double)> AngleScoringFunction
Definition: XBondingInteractionScore.hpp:64
double getMinAXBAngle() const
double operator()(const Feature &ftr1, const Feature &ftr2) const
The namespace of the Chemical Data Processing Library.
XBondingInteractionScore.
Definition: XBondingInteractionScore.hpp:50
Feature.
Definition: Feature.hpp:48
std::shared_ptr< XBondingInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated XBondingInteractionScore instance...
Definition: XBondingInteractionScore.hpp:61