|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_PHARM_CATIONPIINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_CATIONPIINTERACTIONCONSTRAINT_HPP
50 static constexpr
double DEF_MIN_DISTANCE = 3.5;
51 static constexpr
double DEF_MAX_DISTANCE = 5.5;
52 static constexpr
double DEF_MAX_ANGLE = 45.0;
63 double max_ang = DEF_MAX_ANGLE):
65 minDist(min_dist), maxDist(max_dist), maxAngle(max_ang) {}
84 #endif // CDPL_PHARM_CATIONPIINTERACTIONCONSTRAINT_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.
double getMaxAngle() const
CationPiInteractionConstraint(bool aro_cat, double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE, double max_ang=DEF_MAX_ANGLE)
Constructs a CationPiInteractionConstraint functor with the specified constraints.
Definition: CationPiInteractionConstraint.hpp:62
bool operator()(const Feature &ftr1, const Feature &ftr2) const
double getMinDistance() const
The namespace of the Chemical Data Processing Library.
CationPiInteractionConstraint.
Definition: CationPiInteractionConstraint.hpp:47
double getMaxDistance() const
Feature.
Definition: Feature.hpp:48