Inheritance diagram for BALL::AmberEvaluation:

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

Public Member Functions inherited from BALL::ForceFieldEvaluation
	ForceFieldEvaluation ()
	Default constructor. More...

	ForceFieldEvaluation (ForceField &ff)

virtual	~ForceFieldEvaluation ()

void	setForceField (ForceField &ff)

void	setOptions (const Options &options)

ForceField &	getForceField ()

const ForceField &	getForceField () const

Options &	getOptions ()

const Options &	getOptions () const

virtual std::vector < ConformationSet::Conformation >	operator() (ConformationSet &conformations) throw (Exception::TooManyErrors)

Public Member Functions inherited from BALL::EnergeticEvaluation
	EnergeticEvaluation ()

virtual	~EnergeticEvaluation ()

Additional Inherited Members
Protected Attributes inherited from BALL::ForceFieldEvaluation
ForceField *	ff_

Options	options_

bool	delete_force_field_

Detailed Description

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

Definition at line 26 of file amberEvaluation.h.

Constructor & Destructor Documentation

BALL::AmberEvaluation::AmberEvaluation ( )

BALL::AmberEvaluation::AmberEvaluation ( AmberFF & ff )

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

virtual BALL::AmberEvaluation::~AmberEvaluation ( )

virtual

ForceField& BALL::AmberEvaluation::getForceField ( )

const ForceField& BALL::AmberEvaluation::getForceField ( ) const

Options& BALL::AmberEvaluation::getOptions ( )

const Options& BALL::AmberEvaluation::getOptions ( ) const

void BALL::AmberEvaluation::setForceField ( ForceField & ff )

Operations

void BALL::AmberEvaluation::setOptions ( const Options & options )