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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_HBONDINGINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_HBONDINGINTERACTIONCONSTRAINT_HPP
50 static constexpr
double DEF_MIN_HB_LENGTH = 1.2;
51 static constexpr
double DEF_MAX_HB_LENGTH = 2.8;
52 static constexpr
double DEF_MIN_AHD_ANGLE = 130.0;
53 static constexpr
double DEF_MAX_ACC_ANGLE = 85.0;
65 double min_ahd_ang = DEF_MIN_AHD_ANGLE,
double max_acc_ang = DEF_MAX_ACC_ANGLE):
67 minLength(min_len), maxLength(max_len), minAHDAngle(min_ahd_ang), maxAccAngle(max_acc_ang) {}
89 #endif // CDPL_PHARM_HBONDINGINTERACTIONCONSTRAINT_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
double getMinAHDAngle() const
HBondingInteractionConstraint(bool don_acc, double min_len=DEF_MIN_HB_LENGTH, double max_len=DEF_MAX_HB_LENGTH, double min_ahd_ang=DEF_MIN_AHD_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
Constructs a HBondingInteractionConstraint functor with the specified constraints.
Definition: HBondingInteractionConstraint.hpp:64
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
HBondingInteractionConstraint.
Definition: HBondingInteractionConstraint.hpp:47
double getMaxLength() const
double getMinLength() const
bool operator()(const Feature &ftr1, const Feature &ftr2) const
The namespace of the Chemical Data Processing Library.
double getMaxAcceptorAngle() const
Feature.
Definition: Feature.hpp:48