CDPL::Pharm::HBondingInteractionScore Class Reference

HBondingInteractionScore. More...

#include <HBondingInteractionScore.hpp>

Inheritance diagram for CDPL::Pharm::HBondingInteractionScore:

Public Types
typedef std::shared_ptr< HBondingInteractionScore >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated HBondingInteractionScore 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
	HBondingInteractionScore (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 HBondingInteractionScore functor with the specified constraints. More...
double	getMinLength () const
double	getMaxLength () const
double	getMinAHDAngle () const
double	getMaxAcceptorAngle () const
void	setDistanceScoringFunction (const DistanceScoringFunction &func)
void	setAcceptorAngleScoringFunction (const AngleScoringFunction &func)
void	setAHDAngleScoringFunction (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_HB_LENGTH = 1.2
static constexpr double	DEF_MAX_HB_LENGTH = 2.8
static constexpr double	DEF_MIN_AHD_ANGLE = 150.0
static constexpr double	DEF_MAX_ACC_ANGLE = 75.0

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

Detailed Description

HBondingInteractionScore.

Member Typedef Documentation

SharedPointer

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

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

DistanceScoringFunction

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

AngleScoringFunction

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

Constructor & Destructor Documentation

HBondingInteractionScore()

CDPL::Pharm::HBondingInteractionScore::HBondingInteractionScore	(	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 HBondingInteractionScore 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::HBondingInteractionScore::getMinLength

(

)

const

getMaxLength()

double CDPL::Pharm::HBondingInteractionScore::getMaxLength

(

)

const

getMinAHDAngle()

double CDPL::Pharm::HBondingInteractionScore::getMinAHDAngle

(

)

const

getMaxAcceptorAngle()

double CDPL::Pharm::HBondingInteractionScore::getMaxAcceptorAngle

(

)

const

setDistanceScoringFunction()

void CDPL::Pharm::HBondingInteractionScore::setDistanceScoringFunction

(

const DistanceScoringFunction &

func

)

setAcceptorAngleScoringFunction()

void CDPL::Pharm::HBondingInteractionScore::setAcceptorAngleScoringFunction

(

const AngleScoringFunction &

func

)

setAHDAngleScoringFunction()

void CDPL::Pharm::HBondingInteractionScore::setAHDAngleScoringFunction

(

const AngleScoringFunction &

func

)

operator()() [1/2]

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

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

operator()() [2/2]

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

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

Member Data Documentation

DEF_MIN_HB_LENGTH

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

staticconstexpr

DEF_MAX_HB_LENGTH

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

staticconstexpr

DEF_MIN_AHD_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MIN_AHD_ANGLE = 150.0

staticconstexpr

DEF_MAX_ACC_ANGLE

constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MAX_ACC_ANGLE = 75.0

staticconstexpr

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

• HBondingInteractionScore.hpp