CDPL::Pharm::CationPiInteractionConstraint Class Reference

Constraint functor that tests whether an aromatic/cationic feature pair satisfies the geometric criteria for a cation-π interaction (center distance plus cation-to-ring-plane-normal angle). 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
	Returns the currently configured minimum cation-aromatic distance. More...
double	getMaxDistance () const
	Returns the currently configured maximum cation-aromatic distance. More...
double	getMaxAngle () const
	Returns the currently configured maximum angle between cation displacement and aromatic-plane normal. More...
bool	operator() (const Feature &ftr1, const Feature &ftr2) const
	Tests whether ftr1 and ftr2 satisfy the geometric cation-π criteria. More...

Static Public Attributes
static constexpr double	DEF_MIN_DISTANCE = 3.5
	Default minimum cation-to-aromatic-center distance in Ångstrom. More...
static constexpr double	DEF_MAX_DISTANCE = 5.5
	Default maximum cation-to-aromatic-center distance in Ångstrom. More...
static constexpr double	DEF_MAX_ANGLE = 45.0
	Default maximum angle between cation displacement and aromatic-ring plane normal in degrees. More...

Detailed Description

Constraint functor that tests whether an aromatic/cationic feature pair satisfies the geometric criteria for a cation-π interaction (center distance plus cation-to-ring-plane-normal angle).

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

Returns the currently configured minimum cation-aromatic distance.

Returns

The minimum distance.

getMaxDistance()

double CDPL::Pharm::CationPiInteractionConstraint::getMaxDistance

(

)

const

Returns the currently configured maximum cation-aromatic distance.

Returns

The maximum distance.

getMaxAngle()

double CDPL::Pharm::CationPiInteractionConstraint::getMaxAngle

(

)

const

Returns the currently configured maximum angle between cation displacement and aromatic-plane normal.

Returns

The maximum angle in degrees.

operator()()

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

Tests whether ftr1 and ftr2 satisfy the geometric cation-π criteria.

Parameters

ftr1	The first feature (aromatic or cationic, depending on the constructor flag).
ftr2	The second feature.

Returns

true if the constraint is satisfied, and false otherwise.

Member Data Documentation

DEF_MIN_DISTANCE

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

staticconstexpr

Default minimum cation-to-aromatic-center distance in Ångstrom.

DEF_MAX_DISTANCE

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

staticconstexpr

Default maximum cation-to-aromatic-center distance in Ångstrom.

DEF_MAX_ANGLE

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

staticconstexpr

Default maximum angle between cation displacement and aromatic-ring plane normal in degrees.

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

• CationPiInteractionConstraint.hpp