CDPL::Pharm::OrthogonalPiPiInteractionScore Class Reference

OrthogonalPiPiInteractionScore. More...

#include <OrthogonalPiPiInteractionScore.hpp>

Inheritance diagram for CDPL::Pharm::OrthogonalPiPiInteractionScore:

Public Types
typedef std::shared_ptr< OrthogonalPiPiInteractionScore >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated OrthogonalPiPiInteractionScore 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
	OrthogonalPiPiInteractionScore (double min_h_dist=DEF_MIN_H_DISTANCE, double max_h_dist=DEF_MAX_H_DISTANCE, double max_v_dist=DEF_MAX_V_DISTANCE, double max_ang=DEF_MAX_ANGLE)
	Constructs a OrthogonalPiPiInteractionScore functor with the specified constraints. More...
double	getMinHDistance () const
double	getMaxHDistance () const
double	getMaxVDistance () const
double	getMaxAngle () const
void	setDistanceScoringFunction (const DistanceScoringFunction &func)
void	setAngleScoringFunction (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_MAX_V_DISTANCE = 1.4
static constexpr double	DEF_MIN_H_DISTANCE = 4.0
static constexpr double	DEF_MAX_H_DISTANCE = 6.0
static constexpr double	DEF_MAX_ANGLE = 20.0

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

Detailed Description

OrthogonalPiPiInteractionScore.

Member Typedef Documentation

SharedPointer

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

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

DistanceScoringFunction

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

AngleScoringFunction

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

Constructor & Destructor Documentation

OrthogonalPiPiInteractionScore()

CDPL::Pharm::OrthogonalPiPiInteractionScore::OrthogonalPiPiInteractionScore	(	double	min_h_dist = DEF_MIN_H_DISTANCE,
		double	max_h_dist = DEF_MAX_H_DISTANCE,
		double	max_v_dist = DEF_MAX_V_DISTANCE,
		double	max_ang = DEF_MAX_ANGLE
	)

Constructs a OrthogonalPiPiInteractionScore functor with the specified constraints.

Parameters

min_h_dist	The minimum allowed aromatic ring center distance in the plane of the vertically oriented ring.
max_h_dist	The maximum allowed aromatic ring center distance in the plane of the vertically oriented ring.
max_v_dist	The maximum allowed distance distance of the center of the horizontally oriented aromatic ring to the plane of the vertically oriented ring.
max_ang	The maximum allowed angle deviation from 90° of the two ring-plane orientation vectors.

Member Function Documentation

getMinHDistance()

double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMinHDistance

(

)

const

getMaxHDistance()

double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxHDistance

(

)

const

getMaxVDistance()

double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxVDistance

(

)

const

getMaxAngle()

double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxAngle

(

)

const

setDistanceScoringFunction()

void CDPL::Pharm::OrthogonalPiPiInteractionScore::setDistanceScoringFunction

(

const DistanceScoringFunction &

func

)

setAngleScoringFunction()

void CDPL::Pharm::OrthogonalPiPiInteractionScore::setAngleScoringFunction

(

const AngleScoringFunction &

func

)

operator()() [1/2]

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

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

operator()() [2/2]

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

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

Member Data Documentation

DEF_MAX_V_DISTANCE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_V_DISTANCE = 1.4

staticconstexpr

DEF_MIN_H_DISTANCE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MIN_H_DISTANCE = 4.0

staticconstexpr

DEF_MAX_H_DISTANCE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_H_DISTANCE = 6.0

staticconstexpr

DEF_MAX_ANGLE

constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_ANGLE = 20.0

staticconstexpr

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

• OrthogonalPiPiInteractionScore.hpp