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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_ORTHOGONALPIPIINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_ORTHOGONALPIPIINTERACTIONCONSTRAINT_HPP
51 static constexpr
double DEF_MAX_V_DISTANCE = 1.4;
52 static constexpr
double DEF_MIN_H_DISTANCE = 4.0;
53 static constexpr
double DEF_MAX_H_DISTANCE = 6.0;
54 static constexpr
double DEF_MAX_ANGLE = 30.0;
64 double max_v_dist = DEF_MAX_V_DISTANCE,
double max_ang = DEF_MAX_ANGLE):
66 maxHDist(max_h_dist), maxVDist(max_v_dist), maxAngle(max_ang) {}
89 #endif // CDPL_PHARM_ORTHOGONALPIPIINTERACTIONCONSTRAINT_HPP
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.
OrthogonalPiPiInteractionConstraint(double min_h_dist=DEF_MIN_H_DISTANCE, double max_h_dist=DEF_MAX_H_DISTANCE, double max_v_dist=DEF_MAX_V_DISTANCE, double max_ang=DEF_MAX_ANGLE)
Constructs a OrthogonalPiPiInteractionConstraint functor with the specified constraints.
Definition: OrthogonalPiPiInteractionConstraint.hpp:63
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
OrthogonalPiPiInteractionConstraint.
Definition: OrthogonalPiPiInteractionConstraint.hpp:48
double getMaxHDistance() const
double getMinHDistance() const
double getMaxVDistance() const
double getMaxAngle() const
bool operator()(const Feature &ftr1, const Feature &ftr2) const
The namespace of the Chemical Data Processing Library.
Feature.
Definition: Feature.hpp:48
Definition of vector data types.