CDPL::Pharm::CationPiInteractionConstraint Class Reference

CationPiInteractionConstraint. More...

#include <CationPiInteractionConstraint.hpp>

Public Member Functions
	CationPiInteractionConstraint (bool aro_cat, double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE, double max_ang=DEF_MAX_ANGLE)
	Constructs a CationPiInteractionConstraint functor with the specified constraints. More...
double	getMinDistance () const
double	getMaxDistance () const
double	getMaxAngle () const
bool	operator() (const Feature &ftr1, const Feature &ftr2) const

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 = 45.0

Detailed Description

CationPiInteractionConstraint.

Constructor & Destructor Documentation

CationPiInteractionConstraint()

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

inline

Constructs a CationPiInteractionConstraint 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::CationPiInteractionConstraint::getMinDistance

(

)

const

getMaxDistance()

double CDPL::Pharm::CationPiInteractionConstraint::getMaxDistance

(

)

const

getMaxAngle()

double CDPL::Pharm::CationPiInteractionConstraint::getMaxAngle

(

)

const

operator()()

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

Member Data Documentation

DEF_MIN_DISTANCE

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

staticconstexpr

DEF_MAX_DISTANCE

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

staticconstexpr

DEF_MAX_ANGLE

constexpr double CDPL::Pharm::CationPiInteractionConstraint::DEF_MAX_ANGLE = 45.0

staticconstexpr

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

• CationPiInteractionConstraint.hpp