BALL::AmberEvaluation Class Reference
[Docking of molecular structures]

#include <BALL/STRUCTURE/DOCKING/amberEvaluation.h>

Inheritance diagram for BALL::AmberEvaluation:

List of all members.

Public Member Functions
	AmberEvaluation ()
	AmberEvaluation (AmberFF &ff)
	AmberEvaluation (AmberFF &ff, Options &option)
virtual	~AmberEvaluation ()
void	setForceField (ForceField &ff)
void	setOptions (const Options &options)
ForceField &	getForceField ()
const ForceField &	getForceField () const
Options &	getOptions ()
const Options &	getOptions () const

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Detailed Description

A class for energetic evaluators of docking results using an AMBER force field as scoring function.

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Constructor & Destructor Documentation

BALL::AmberEvaluation::AmberEvaluation

(

)

BALL::AmberEvaluation::AmberEvaluation

(

AmberFF &

ff

)

BALL::AmberEvaluation::AmberEvaluation	(	AmberFF &	ff,
		Options &	option
	)

virtual BALL::AmberEvaluation::~AmberEvaluation

(

)

[virtual]

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Member Function Documentation

const ForceField& BALL::AmberEvaluation::getForceField

(

)

const

Reimplemented from BALL::ForceFieldEvaluation.

ForceField& BALL::AmberEvaluation::getForceField

(

)

Reimplemented from BALL::ForceFieldEvaluation.

const Options& BALL::AmberEvaluation::getOptions

(

)

const

Reimplemented from BALL::ForceFieldEvaluation.

Options& BALL::AmberEvaluation::getOptions

(

)

Reimplemented from BALL::ForceFieldEvaluation.

void BALL::AmberEvaluation::setForceField

(

ForceField &

ff

)

Operations

Reimplemented from BALL::ForceFieldEvaluation.

void BALL::AmberEvaluation::setOptions

(

const Options &

options

)

Reimplemented from BALL::ForceFieldEvaluation.