CDPL::MolProp::AtomHydrophobicityCalculator Class Reference

AtomHydrophobicityCalculator. More...

#include <AtomHydrophobicityCalculator.hpp>

Public Member Functions
	AtomHydrophobicityCalculator ()
	Constructs the AtomHydrophobicityCalculator instance. More...
	AtomHydrophobicityCalculator (const AtomHydrophobicityCalculator &calculator)
	Constructs a copy of the AtomHydrophobicityCalculator instance calculator. More...
	AtomHydrophobicityCalculator (const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
	Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph. More...
	~AtomHydrophobicityCalculator ()
void	calculate (const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
	Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph. More...
AtomHydrophobicityCalculator &	operator= (const AtomHydrophobicityCalculator &calculator)
	Copies the AtomHydrophobicityCalculator instance calculator. More...

Detailed Description

AtomHydrophobicityCalculator.

See also

[CATA]

Constructor & Destructor Documentation

AtomHydrophobicityCalculator() [1/3]

CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator

(

)

Constructs the AtomHydrophobicityCalculator instance.

AtomHydrophobicityCalculator() [2/3]

CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator

(

const AtomHydrophobicityCalculator &

calculator

)

Constructs a copy of the AtomHydrophobicityCalculator instance calculator.

Parameters

calculator

The AtomHydrophobicityCalculator to copy.

AtomHydrophobicityCalculator() [3/3]

CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator	(	const Chem::MolecularGraph &	molgraph,
		Util::DArray &	hyd_table
	)

Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.

Parameters

molgraph	The molecular graph for which to perceive the atom hydrophobicities.
hyd_table	The output vector where to store the atom hydrophobicities.

~AtomHydrophobicityCalculator()

CDPL::MolProp::AtomHydrophobicityCalculator::~AtomHydrophobicityCalculator

(

)

Destructor.

Member Function Documentation

calculate()

void CDPL::MolProp::AtomHydrophobicityCalculator::calculate	(	const Chem::MolecularGraph &	molgraph,
		Util::DArray &	hyd_table
	)

Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.

Parameters

molgraph	The molecular graph for which to perceive the atom hydrophobicities.
hyd_table	The output vector where to store the atom hydrophobicities.

operator=()

AtomHydrophobicityCalculator& CDPL::MolProp::AtomHydrophobicityCalculator::operator=

(

const AtomHydrophobicityCalculator &

calculator

)

Copies the AtomHydrophobicityCalculator instance calculator.

Parameters

calculator

The AtomHydrophobicityCalculator to copy.

Returns

A reference to itself.

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

• AtomHydrophobicityCalculator.hpp