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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_PARALLELPIPIINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_PARALLELPIPIINTERACTIONCONSTRAINT_HPP
50 static constexpr
double DEF_MAX_H_DISTANCE = 2.8;
51 static constexpr
double DEF_MIN_V_DISTANCE = 3.0;
52 static constexpr
double DEF_MAX_V_DISTANCE = 5.5;
53 static constexpr
double DEF_MAX_ANGLE = 30.0;
63 double max_h_dist = DEF_MAX_H_DISTANCE,
double max_ang = DEF_MAX_ANGLE):
65 maxVDist(max_v_dist), maxHDist(max_h_dist), maxAngle(max_ang) {}
86 #endif // CDPL_PHARM_PARALLELPIPIINTERACTIONCONSTRAINT_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.
ParallelPiPiInteractionConstraint(double min_v_dist=DEF_MIN_V_DISTANCE, double max_v_dist=DEF_MAX_V_DISTANCE, double max_h_dist=DEF_MAX_H_DISTANCE, double max_ang=DEF_MAX_ANGLE)
Constructs a ParallelPiPiInteractionConstraint functor with the specified constraints.
Definition: ParallelPiPiInteractionConstraint.hpp:62
bool operator()(const Feature &ftr1, const Feature &ftr2) const
double getMaxAngle() const
double getMaxVDistance() const
double getMinVDistance() const
ParallelPiPiInteractionConstraint.
Definition: ParallelPiPiInteractionConstraint.hpp:47
The namespace of the Chemical Data Processing Library.
double getMaxHDistance() const
Feature.
Definition: Feature.hpp:48