CDPL::Pharm::HBondingInteractionConstraint Class Reference

Constraint functor that tests whether a Pharm::Feature pair satisfies geometric H-bond criteria (H-bond length plus acceptor-H-donor and H-bond-direction-to-acceptor-vector angles). 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
	Returns the currently configured minimum H-bond length. More...
double	getMaxLength () const
	Returns the currently configured maximum H-bond length. More...
double	getMinAHDAngle () const
	Returns the currently configured minimum acceptor-hydrogen-donor angle. More...
double	getMaxAcceptorAngle () const
	Returns the currently configured maximum H-bond direction to acceptor-vector angle. More...
bool	operator() (const Feature &ftr1, const Feature &ftr2) const
	Tests whether ftr1 and ftr2 satisfy the geometric H-bond constraints. More...

Static Public Attributes
static constexpr double	DEF_MIN_HB_LENGTH = 1.2
	Default minimum H-bond length in Ångstrom. More...
static constexpr double	DEF_MAX_HB_LENGTH = 2.8
	Default maximum H-bond length in Ångstrom. More...
static constexpr double	DEF_MIN_AHD_ANGLE = 130.0
	Default minimum acceptor-hydrogen-donor angle in degrees. More...
static constexpr double	DEF_MAX_ACC_ANGLE = 85.0
	Default maximum H-bond direction to acceptor-vector angle in degrees. More...

Detailed Description

Constraint functor that tests whether a Pharm::Feature pair satisfies geometric H-bond criteria (H-bond length plus acceptor-H-donor and H-bond-direction-to-acceptor-vector angles).

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

Returns the currently configured minimum H-bond length.

Returns

The minimum H-bond length.

getMaxLength()

double CDPL::Pharm::HBondingInteractionConstraint::getMaxLength

(

)

const

Returns the currently configured maximum H-bond length.

Returns

The maximum H-bond length.

getMinAHDAngle()

double CDPL::Pharm::HBondingInteractionConstraint::getMinAHDAngle

(

)

const

Returns the currently configured minimum acceptor-hydrogen-donor angle.

Returns

The minimum AHD angle in degrees.

getMaxAcceptorAngle()

double CDPL::Pharm::HBondingInteractionConstraint::getMaxAcceptorAngle

(

)

const

Returns the currently configured maximum H-bond direction to acceptor-vector angle.

Returns

The maximum acceptor angle in degrees.

operator()()

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

Tests whether ftr1 and ftr2 satisfy the geometric H-bond constraints.

Parameters

ftr1	The first feature (donor or acceptor, depending on the constructor flag).
ftr2	The second feature.

Returns

true if the H-bond constraints are satisfied, and false otherwise.

Member Data Documentation

DEF_MIN_HB_LENGTH

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

staticconstexpr

Default minimum H-bond length in Ångstrom.

DEF_MAX_HB_LENGTH

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

staticconstexpr

Default maximum H-bond length in Ångstrom.

DEF_MIN_AHD_ANGLE

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

staticconstexpr

Default minimum acceptor-hydrogen-donor angle in degrees.

DEF_MAX_ACC_ANGLE

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

staticconstexpr

Default maximum H-bond direction to acceptor-vector angle in degrees.

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

• HBondingInteractionConstraint.hpp