CDPL::Pharm::HBondingInteractionConstraint Class Reference

HBondingInteractionConstraint. More...

#include <HBondingInteractionConstraint.hpp>

Public Member Functions
	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. More...
double	getMinLength () const
double	getMaxLength () const
double	getMinAHDAngle () const
double	getMaxAcceptorAngle () const
bool	operator() (const Feature &ftr1, const Feature &ftr2) const

Static Public Attributes
static constexpr double	DEF_MIN_HB_LENGTH = 1.2
static constexpr double	DEF_MAX_HB_LENGTH = 2.8
static constexpr double	DEF_MIN_AHD_ANGLE = 130.0
static constexpr double	DEF_MAX_ACC_ANGLE = 85.0

Detailed Description

HBondingInteractionConstraint.

Constructor & Destructor Documentation

HBondingInteractionConstraint()

CDPL::Pharm::HBondingInteractionConstraint::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  )

inline

Constructs a HBondingInteractionConstraint functor with the specified constraints.

Parameters

don_acc	true if the first feature argument represents the donor- and the second one the acceptor-feature, and false otherwise.
min_len	The minimum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
max_len	The maximum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
min_ahd_ang	The minimum allowed angle between the acceptor-feature, hydrogen-atom and donor-feature.
max_acc_ang	The maximum allowed angle between the H-bond direction and the acceptor-feature vector.

Member Function Documentation

getMinLength()

double CDPL::Pharm::HBondingInteractionConstraint::getMinLength

(

)

const

getMaxLength()

double CDPL::Pharm::HBondingInteractionConstraint::getMaxLength

(

)

const

getMinAHDAngle()

double CDPL::Pharm::HBondingInteractionConstraint::getMinAHDAngle

(

)

const

getMaxAcceptorAngle()

double CDPL::Pharm::HBondingInteractionConstraint::getMaxAcceptorAngle

(

)

const

operator()()

bool CDPL::Pharm::HBondingInteractionConstraint::operator()	(	const Feature &	ftr1,
		const Feature &	ftr2
	)		const

Member Data Documentation

DEF_MIN_HB_LENGTH

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MIN_HB_LENGTH = 1.2

staticconstexpr

DEF_MAX_HB_LENGTH

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MAX_HB_LENGTH = 2.8

staticconstexpr

DEF_MIN_AHD_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MIN_AHD_ANGLE = 130.0

staticconstexpr

DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MAX_ACC_ANGLE = 85.0

staticconstexpr

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The documentation for this class was generated from the following file:

• HBondingInteractionConstraint.hpp