CDPL::Pharm::ParallelPiPiInteractionConstraint Class Reference

Constraint functor that tests whether an aromatic feature pair satisfies the geometric criteria for a parallel (sandwich/displaced) π-π interaction (vertical/horizontal center separations plus ring-normal angle). More...

#include <ParallelPiPiInteractionConstraint.hpp>

Public Member Functions
	ParallelPiPiInteractionConstraint (double min_v_dist=DEF_MIN_V_DISTANCE, double max_v_dist=DEF_MAX_V_DISTANCE, double max_h_dist=DEF_MAX_H_DISTANCE, double max_ang=DEF_MAX_ANGLE)
	Constructs a ParallelPiPiInteractionConstraint functor with the specified constraints. More...
double	getMinVDistance () const
	Returns the currently configured minimum out-of-plane ring-center separation. More...
double	getMaxVDistance () const
	Returns the currently configured maximum out-of-plane ring-center separation. More...
double	getMaxHDistance () const
	Returns the currently configured maximum in-plane ring-center displacement. More...
double	getMaxAngle () const
	Returns the currently configured maximum deviation from a 0° angle between the two ring-plane normals. More...
bool	operator() (const Feature &ftr1, const Feature &ftr2) const
	Tests whether ftr1 and ftr2 satisfy the geometric parallel π-π criteria. More...

Static Public Attributes
static constexpr double	DEF_MAX_H_DISTANCE = 2.8
	Default maximum in-plane (horizontal) ring-center displacement in Ångstrom. More...
static constexpr double	DEF_MIN_V_DISTANCE = 3.0
	Default minimum out-of-plane (vertical) ring-center separation in Ångstrom. More...
static constexpr double	DEF_MAX_V_DISTANCE = 5.5
	Default maximum out-of-plane (vertical) ring-center separation in Ångstrom. More...
static constexpr double	DEF_MAX_ANGLE = 30.0
	Default maximum angle deviation from 0° of the two ring-plane normals in degrees. More...

Detailed Description

Constraint functor that tests whether an aromatic feature pair satisfies the geometric criteria for a parallel (sandwich/displaced) π-π interaction (vertical/horizontal center separations plus ring-normal angle).

Constructor & Destructor Documentation

ParallelPiPiInteractionConstraint()

CDPL::Pharm::ParallelPiPiInteractionConstraint::ParallelPiPiInteractionConstraint ( double  min_v_dist = DEF_MIN_V_DISTANCE, double  max_v_dist = DEF_MAX_V_DISTANCE, double  max_h_dist = DEF_MAX_H_DISTANCE, double  max_ang = DEF_MAX_ANGLE  )

inline

Constructs a ParallelPiPiInteractionConstraint functor with the specified constraints.

Parameters

min_v_dist	The minimum allowed distance of the two feature-positions orthogonal to the ring-planes.
max_v_dist	The maximum allowed distance of the two feature-positions orthogonal to the ring-planes.
max_h_dist	The maximum allowed distance of the feature-position along the their ring-planes.
max_ang	The maximum allowed angle deviation from 0° of the two ring-plane orientation vectors.

Member Function Documentation

getMinVDistance()

double CDPL::Pharm::ParallelPiPiInteractionConstraint::getMinVDistance

(

)

const

Returns the currently configured minimum out-of-plane ring-center separation.

Returns

The minimum vertical distance.

getMaxVDistance()

double CDPL::Pharm::ParallelPiPiInteractionConstraint::getMaxVDistance

(

)

const

Returns the currently configured maximum out-of-plane ring-center separation.

Returns

The maximum vertical distance.

getMaxHDistance()

double CDPL::Pharm::ParallelPiPiInteractionConstraint::getMaxHDistance

(

)

const

Returns the currently configured maximum in-plane ring-center displacement.

Returns

The maximum horizontal distance.

getMaxAngle()

double CDPL::Pharm::ParallelPiPiInteractionConstraint::getMaxAngle

(

)

const

Returns the currently configured maximum deviation from a 0° angle between the two ring-plane normals.

Returns

The maximum angle deviation in degrees.

operator()()

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

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

Parameters

ftr1	The first aromatic feature.
ftr2	The second aromatic feature.

Returns

true if the constraint is satisfied, and false otherwise.

Member Data Documentation

DEF_MAX_H_DISTANCE

constexpr double CDPL::Pharm::ParallelPiPiInteractionConstraint::DEF_MAX_H_DISTANCE = 2.8

staticconstexpr

Default maximum in-plane (horizontal) ring-center displacement in Ångstrom.

DEF_MIN_V_DISTANCE

constexpr double CDPL::Pharm::ParallelPiPiInteractionConstraint::DEF_MIN_V_DISTANCE = 3.0

staticconstexpr

Default minimum out-of-plane (vertical) ring-center separation in Ångstrom.

DEF_MAX_V_DISTANCE

constexpr double CDPL::Pharm::ParallelPiPiInteractionConstraint::DEF_MAX_V_DISTANCE = 5.5

staticconstexpr

Default maximum out-of-plane (vertical) ring-center separation in Ångstrom.

DEF_MAX_ANGLE

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

staticconstexpr

Default maximum angle deviation from 0° of the two ring-plane normals in degrees.

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

• ParallelPiPiInteractionConstraint.hpp