BALL::AmberEvaluation Class Reference

#include <BALL/SCORING/FUNCTIONS/amberEvaluation.h>

Inheritance diagram for BALL::AmberEvaluation:

Public Member Functions
	AmberEvaluation () throw ()
	AmberEvaluation (AmberFF &ff) throw ()
	AmberEvaluation (AmberFF &ff, Options &option) throw ()
virtual	~AmberEvaluation () throw ()
void	setForceField (ForceField &ff) throw ()
void	setOptions (const Options &options) throw ()
ForceField &	getForceField () throw ()
const ForceField &	getForceField () const throw ()
Options &	getOptions () throw ()
const Options &	getOptions () const throw ()
Public Member Functions inherited from BALL::ForceFieldEvaluation
	ForceFieldEvaluation () throw ()
	Default constructor. More...
	ForceFieldEvaluation (ForceField &ff) throw ()
virtual	~ForceFieldEvaluation () throw ()
void	setForceField (ForceField &ff) throw ()
void	setOptions (const Options &options) throw ()
ForceField &	getForceField () throw ()
const ForceField &	getForceField () const throw ()
Options &	getOptions () throw ()
const Options &	getOptions () const throw ()
virtual std::vector < ConformationSet::Conformation >	operator() (ConformationSet &conformations) throw (Exception::TooManyErrors)
Public Member Functions inherited from BALL::EnergeticEvaluation
	EnergeticEvaluation () throw ()
virtual	~EnergeticEvaluation () throw ()

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	(		)
throw	(
	)

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

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

virtual BALL::AmberEvaluation::~AmberEvaluation ( ) throw ( )

virtual

Member Function Documentation

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

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

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

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

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

Operations

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