CDPL::Pharm::XBondingInteractionConstraint Class Reference

XBondingInteractionConstraint. 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
double	getMaxAXDistance () const
double	getMinAXBAngle () const
double	getMaxAcceptorAngle () const
bool	operator() (const Feature &ftr1, const Feature &ftr2) const

Static Public Attributes
static constexpr double	DEF_MIN_AX_DISTANCE = 1.6
static constexpr double	DEF_MAX_AX_DISTANCE = 3.75
static constexpr double	DEF_MIN_AXB_ANGLE = 135.0
static constexpr double	DEF_MAX_ACC_ANGLE = 45.0

Detailed Description

XBondingInteractionConstraint.

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

getMaxAXDistance()

double CDPL::Pharm::XBondingInteractionConstraint::getMaxAXDistance

(

)

const

getMinAXBAngle()

double CDPL::Pharm::XBondingInteractionConstraint::getMinAXBAngle

(

)

const

getMaxAcceptorAngle()

double CDPL::Pharm::XBondingInteractionConstraint::getMaxAcceptorAngle

(

)

const

operator()()

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

Member Data Documentation

DEF_MIN_AX_DISTANCE

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

staticconstexpr

DEF_MAX_AX_DISTANCE

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

staticconstexpr

DEF_MIN_AXB_ANGLE

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

staticconstexpr

DEF_MAX_ACC_ANGLE

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

staticconstexpr

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

• XBondingInteractionConstraint.hpp