Pharm::FeatureDistanceConstraint specialization that accepts a hydrophobic feature pair when its center distance lies within the typical hydrophobic interaction range. More...

#include <HydrophobicInteractionConstraint.hpp>

Inheritance diagram for CDPL::Pharm::HydrophobicInteractionConstraint:

Public Member Functions
	HydrophobicInteractionConstraint (double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE)
	Constructs a `HydrophobicInteractionConstraint` functor with a minimum hydrophobic-feature pair distance of min_dist and a maximum distance of max_dist. More...

Public Member Functions inherited from CDPL::Pharm::FeatureDistanceConstraint
	FeatureDistanceConstraint (double min_dist, double max_dist)
	Constructs a `FeatureDistanceConstraint` functor with a minimum feature distance of min_dist and maximum distance of max_dist. More...

double	getMinDistance () const
	Returns the currently configured minimum feature pair distance. More...

double	getMaxDistance () const
	Returns the currently configured maximum feature pair distance. More...

bool	operator() (const Feature &ftr1, const Feature &ftr2) const
	Tests whether the 3D-position distance between ftr1 and ftr2 lies within the configured [min, max] interval. More...

Static Public Attributes
static constexpr double	DEF_MIN_DISTANCE = 2.0
	Default minimum hydrophobic feature pair distance in Ångstrom. More...

static constexpr double	DEF_MAX_DISTANCE = 6.0
	Default maximum hydrophobic feature pair distance in Ångstrom. More...

Detailed Description

Pharm::FeatureDistanceConstraint specialization that accepts a hydrophobic feature pair when its center distance lies within the typical hydrophobic interaction range.

Constructor & Destructor Documentation

◆ HydrophobicInteractionConstraint()

CDPL::Pharm::HydrophobicInteractionConstraint::HydrophobicInteractionConstraint	(	double	min_dist = `DEF_MIN_DISTANCE`,
		double	max_dist = `DEF_MAX_DISTANCE`
	)

inline

Constructs a HydrophobicInteractionConstraint functor with a minimum hydrophobic-feature pair distance of min_dist and a maximum distance of max_dist.

Parameters

min_dist	The minimum allowed feature pair distance.
max_dist	The maximum allowed feature pair distance.

Member Data Documentation

◆ DEF_MIN_DISTANCE

constexpr double CDPL::Pharm::HydrophobicInteractionConstraint::DEF_MIN_DISTANCE = 2.0

staticconstexpr

Default minimum hydrophobic feature pair distance in Ångstrom.

◆ DEF_MAX_DISTANCE

constexpr double CDPL::Pharm::HydrophobicInteractionConstraint::DEF_MAX_DISTANCE = 6.0

staticconstexpr

Default maximum hydrophobic feature pair distance in Ångstrom.

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

HydrophobicInteractionConstraint.hpp