CDPL::Pharm::XBondingInteractionConstraint Class Reference

Constraint functor that tests whether a halogen-bond donor/acceptor feature pair satisfies the geometric criteria for a halogen bond (halogen-acceptor distance plus the two characteristic angles). More...

#include <XBondingInteractionConstraint.hpp>

Public Member Functions
	XBondingInteractionConstraint (bool don_acc, double min_ax_dist=DEF_MIN_AX_DISTANCE, double max_ax_dist=DEF_MAX_AX_DISTANCE, double min_axb_ang=DEF_MIN_AXB_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
	Constructs a XBondingInteractionConstraint functor with the specified constraints. More...
double	getMinAXDistance () const
	Returns the currently configured minimum halogen-acceptor distance. More...
double	getMaxAXDistance () const
	Returns the currently configured maximum halogen-acceptor distance. More...
double	getMinAXBAngle () const
	Returns the currently configured minimum acceptor-halogen-bound-atom angle. More...
double	getMaxAcceptorAngle () const
	Returns the currently configured maximum deviation from the acceptor's preferred X-bonding direction. More...
bool	operator() (const Feature &ftr1, const Feature &ftr2) const
	Tests whether ftr1 and ftr2 satisfy the geometric halogen-bond criteria. More...

Static Public Attributes
static constexpr double	DEF_MIN_AX_DISTANCE = 1.6
	Default minimum halogen-acceptor distance in Ångstrom. More...
static constexpr double	DEF_MAX_AX_DISTANCE = 3.75
	Default maximum halogen-acceptor distance in Ångstrom. More...
static constexpr double	DEF_MIN_AXB_ANGLE = 135.0
	Default minimum acceptor-halogen-bound-atom angle in degrees. More...
static constexpr double	DEF_MAX_ACC_ANGLE = 45.0
	Default maximum deviation from the acceptor's preferred X-bonding direction in degrees. More...

Detailed Description

Constraint functor that tests whether a halogen-bond donor/acceptor feature pair satisfies the geometric criteria for a halogen bond (halogen-acceptor distance plus the two characteristic angles).

Constructor & Destructor Documentation

XBondingInteractionConstraint()

CDPL::Pharm::XBondingInteractionConstraint::XBondingInteractionConstraint ( bool  don_acc, double  min_ax_dist = DEF_MIN_AX_DISTANCE, double  max_ax_dist = DEF_MAX_AX_DISTANCE, double  min_axb_ang = DEF_MIN_AXB_ANGLE, double  max_acc_ang = DEF_MAX_ACC_ANGLE  )

inline

Constructs a XBondingInteractionConstraint 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_ax_dist	The minimum allowed distance between the halogen-atom and the acceptor-feature.
max_ax_dist	The maximum allowed distance between the halogen-atom and the acceptor-feature.
min_axb_ang	The minimum allowed angle between the vectors halogen->acceptor snd halogen->bound atom.
max_acc_ang	The maximum allowed angle deviation from the acceptor's preferred X-bonding direction.

Member Function Documentation

getMinAXDistance()

double CDPL::Pharm::XBondingInteractionConstraint::getMinAXDistance

(

)

const

Returns the currently configured minimum halogen-acceptor distance.

Returns

The minimum AX distance.

getMaxAXDistance()

double CDPL::Pharm::XBondingInteractionConstraint::getMaxAXDistance

(

)

const

Returns the currently configured maximum halogen-acceptor distance.

Returns

The maximum AX distance.

getMinAXBAngle()

double CDPL::Pharm::XBondingInteractionConstraint::getMinAXBAngle

(

)

const

Returns the currently configured minimum acceptor-halogen-bound-atom angle.

Returns

The minimum AXB angle in degrees.

getMaxAcceptorAngle()

double CDPL::Pharm::XBondingInteractionConstraint::getMaxAcceptorAngle

(

)

const

Returns the currently configured maximum deviation from the acceptor's preferred X-bonding direction.

Returns

The maximum acceptor angle in degrees.

operator()()

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

Tests whether ftr1 and ftr2 satisfy the geometric halogen-bond criteria.

Parameters

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

Returns

true if the constraint is satisfied, and false otherwise.

Member Data Documentation

DEF_MIN_AX_DISTANCE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MIN_AX_DISTANCE = 1.6

staticconstexpr

Default minimum halogen-acceptor distance in Ångstrom.

DEF_MAX_AX_DISTANCE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MAX_AX_DISTANCE = 3.75

staticconstexpr

Default maximum halogen-acceptor distance in Ångstrom.

DEF_MIN_AXB_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MIN_AXB_ANGLE = 135.0

staticconstexpr

Default minimum acceptor-halogen-bound-atom angle in degrees.

DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MAX_ACC_ANGLE = 45.0

staticconstexpr

Default maximum deviation from the acceptor's preferred X-bonding direction in degrees.

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

• XBondingInteractionConstraint.hpp