CDPL::Pharm::XBondingInteractionScore Class Reference

XBondingInteractionScore. More...

#include <XBondingInteractionScore.hpp>

Inheritance diagram for CDPL::Pharm::XBondingInteractionScore:

Public Types
typedef std::shared_ptr< XBondingInteractionScore >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated XBondingInteractionScore instances. More...
typedef std::function< double(double)>	DistanceScoringFunction
typedef std::function< double(double)>	AngleScoringFunction
Public Types inherited from CDPL::Pharm::FeatureInteractionScore
typedef std::shared_ptr< FeatureInteractionScore >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureInteractionScore instances. More...

Public Member Functions
	XBondingInteractionScore (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 XBondingInteractionScore functor with the specified scores. More...
double	getMinAXDistance () const
double	getMaxAXDistance () const
double	getMinAXBAngle () const
double	getMaxAcceptorAngle () const
void	setDistanceScoringFunction (const DistanceScoringFunction &func)
void	setAcceptorAngleScoringFunction (const AngleScoringFunction &func)
void	setAXBAngleScoringFunction (const AngleScoringFunction &func)
double	operator() (const Feature &ftr1, const Feature &ftr2) const
double	operator() (const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
Public Member Functions inherited from CDPL::Pharm::FeatureInteractionScore
virtual	~FeatureInteractionScore ()
	Virtual destructor. More...

Static Public Attributes
static constexpr double	DEF_MIN_AX_DISTANCE = 1.6
static constexpr double	DEF_MAX_AX_DISTANCE = 4.0
static constexpr double	DEF_MIN_AXB_ANGLE = 150.0
static constexpr double	DEF_MAX_ACC_ANGLE = 35.0

Additional Inherited Members
Protected Member Functions inherited from CDPL::Pharm::FeatureInteractionScore
	FeatureInteractionScore ()

Detailed Description

XBondingInteractionScore.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<XBondingInteractionScore> CDPL::Pharm::XBondingInteractionScore::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated XBondingInteractionScore instances.

DistanceScoringFunction

typedef std::function<double(double)> CDPL::Pharm::XBondingInteractionScore::DistanceScoringFunction

AngleScoringFunction

typedef std::function<double(double)> CDPL::Pharm::XBondingInteractionScore::AngleScoringFunction

Constructor & Destructor Documentation

XBondingInteractionScore()

CDPL::Pharm::XBondingInteractionScore::XBondingInteractionScore	(	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 XBondingInteractionScore functor with the specified scores.

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::XBondingInteractionScore::getMinAXDistance

(

)

const

getMaxAXDistance()

double CDPL::Pharm::XBondingInteractionScore::getMaxAXDistance

(

)

const

getMinAXBAngle()

double CDPL::Pharm::XBondingInteractionScore::getMinAXBAngle

(

)

const

getMaxAcceptorAngle()

double CDPL::Pharm::XBondingInteractionScore::getMaxAcceptorAngle

(

)

const

setDistanceScoringFunction()

void CDPL::Pharm::XBondingInteractionScore::setDistanceScoringFunction

(

const DistanceScoringFunction &

func

)

setAcceptorAngleScoringFunction()

void CDPL::Pharm::XBondingInteractionScore::setAcceptorAngleScoringFunction

(

const AngleScoringFunction &

func

)

setAXBAngleScoringFunction()

void CDPL::Pharm::XBondingInteractionScore::setAXBAngleScoringFunction

(

const AngleScoringFunction &

func

)

operator()() [1/2]

double CDPL::Pharm::XBondingInteractionScore::operator() ( const Feature &  ftr1, const Feature &  ftr2  ) const

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

operator()() [2/2]

double CDPL::Pharm::XBondingInteractionScore::operator() ( const Math::Vector3D &  ftr1_pos, const Feature &  ftr2  ) const

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

Member Data Documentation

DEF_MIN_AX_DISTANCE

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

staticconstexpr

DEF_MAX_AX_DISTANCE

constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MAX_AX_DISTANCE = 4.0

staticconstexpr

DEF_MIN_AXB_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MIN_AXB_ANGLE = 150.0

staticconstexpr

DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MAX_ACC_ANGLE = 35.0

staticconstexpr

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

• XBondingInteractionScore.hpp