CDPL::Pharm::CationPiInteractionScore Class Reference

CationPiInteractionScore. More...

#include <CationPiInteractionScore.hpp>

Inheritance diagram for CDPL::Pharm::CationPiInteractionScore:

Public Types
typedef std::shared_ptr< CationPiInteractionScore >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated CationPiInteractionScore 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
	CationPiInteractionScore (bool aro_cat, double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE, double max_ang=DEF_MAX_ANGLE)
	Constructs a CationPiInteractionScore functor with the specified constraints. More...
double	getMinDistance () const
double	getMaxDistance () 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_MIN_DISTANCE = 3.5
static constexpr double	DEF_MAX_DISTANCE = 5.5
static constexpr double	DEF_MAX_ANGLE = 30.0

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

Detailed Description

CationPiInteractionScore.

Member Typedef Documentation

SharedPointer

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

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

DistanceScoringFunction

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

AngleScoringFunction

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

Constructor & Destructor Documentation

CationPiInteractionScore()

CDPL::Pharm::CationPiInteractionScore::CationPiInteractionScore	(	bool	aro_cat,
		double	min_dist = DEF_MIN_DISTANCE,
		double	max_dist = DEF_MAX_DISTANCE,
		double	max_ang = DEF_MAX_ANGLE
	)

Constructs a CationPiInteractionScore functor with the specified constraints.

Parameters

aro_cat	true if the first feature argument represents the aromatic- and the second one the cationic-feature, and false otherwise.
min_dist	The minimum allowed distance between the cationic- and aromatic-feature centers.
max_dist	The maximum allowed distance between the cationic- and aromatic-feature centers.
max_ang	The maximum allowed angle between the cationic- and aromatic-feature plane normal.

Member Function Documentation

getMinDistance()

double CDPL::Pharm::CationPiInteractionScore::getMinDistance

(

)

const

getMaxDistance()

double CDPL::Pharm::CationPiInteractionScore::getMaxDistance

(

)

const

getMaxAngle()

double CDPL::Pharm::CationPiInteractionScore::getMaxAngle

(

)

const

setDistanceScoringFunction()

void CDPL::Pharm::CationPiInteractionScore::setDistanceScoringFunction

(

const DistanceScoringFunction &

func

)

setAngleScoringFunction()

void CDPL::Pharm::CationPiInteractionScore::setAngleScoringFunction

(

const AngleScoringFunction &

func

)

operator()() [1/2]

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

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

operator()() [2/2]

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

virtual

Implements CDPL::Pharm::FeatureInteractionScore.

Member Data Documentation

DEF_MIN_DISTANCE

constexpr double CDPL::Pharm::CationPiInteractionScore::DEF_MIN_DISTANCE = 3.5

staticconstexpr

DEF_MAX_DISTANCE

constexpr double CDPL::Pharm::CationPiInteractionScore::DEF_MAX_DISTANCE = 5.5

staticconstexpr

DEF_MAX_ANGLE

constexpr double CDPL::Pharm::CationPiInteractionScore::DEF_MAX_ANGLE = 30.0

staticconstexpr

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

• CationPiInteractionScore.hpp