CDPL::Pharm::FeaturePositionMatchFunctor Class Reference

Match functor that quantifies the goodness of the 3D-position match between two pharmacophore features by comparing their separation against the configured per-feature tolerance. More...

#include <FeaturePositionMatchFunctor.hpp>

Public Member Functions
	FeaturePositionMatchFunctor (bool query_mode)
	Constructs the FeaturePositionMatchFunctor instance. More...
bool	queryMode () const
	Tells whether the functor operates in query mode. More...
double	operator() (const Feature &ftr1, const Feature &ftr2) const
	Checks if the distance between ftr1 and ftr2 is below the allowed maximum and calculates a score reflecting their proximity. More...
double	operator() (const Feature &ftr1, const Feature &ftr2, const Math::Matrix4D &xform) const
	Checks if the distance between ftr1 and ftr2 is below the allowed maximum and calculates a score reflecting their proximity. More...

Detailed Description

Match functor that quantifies the goodness of the 3D-position match between two pharmacophore features by comparing their separation against the configured per-feature tolerance.

Constructor & Destructor Documentation

FeaturePositionMatchFunctor()

CDPL::Pharm::FeaturePositionMatchFunctor::FeaturePositionMatchFunctor ( bool  query_mode )

inline

Constructs the FeaturePositionMatchFunctor instance.

Parameters

query_mode

If true, the tolerance of the first feature defines the allowed maximum distance; if false, the maximum of the two feature tolerances is used.

Member Function Documentation

queryMode()

bool CDPL::Pharm::FeaturePositionMatchFunctor::queryMode

(

)

const

Tells whether the functor operates in query mode.

Returns

true if query mode is active, and false otherwise.

operator()() [1/2]

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

Checks if the distance between ftr1 and ftr2 is below the allowed maximum and calculates a score reflecting their proximity.

If in 'query mode', the tolerance of ftr1 specifies the allowed maximum distance. Otherwise, the maximum tolerance of the features takes effect.

Parameters

ftr1	The first feature.
ftr2	The second feature.

Returns

A score from 0 (=outside effective tolerance) and 1 (exact position match) that specifies the proximity of the features.

See also

Pharm::getPosition(const Feature&), Pharm::getTolerance(const Feature&)

operator()() [2/2]

double CDPL::Pharm::FeaturePositionMatchFunctor::operator()	(	const Feature &	ftr1,
		const Feature &	ftr2,
		const Math::Matrix4D &	xform
	)		const

Checks if the distance between ftr1 and ftr2 is below the allowed maximum and calculates a score reflecting their proximity.

If in 'query mode', the tolerance of ftr1 specifies the allowed maximum distance. Otherwise, the maximum tolerance of the features takes effect.

Parameters

ftr1	The first feature.
ftr2	The second feature.
xform	The transformation to apply to the position of the second feature.

Returns

A score from 0 (=outside effective tolerance) and 1 (exact position match) that specifies the proximity of the features.

See also

Pharm::getPosition(const Feature&), Pharm::getTolerance(const Feature&)

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

• FeaturePositionMatchFunctor.hpp