BALL::AmberEvaluation Class Reference

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

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.
	ForceFieldEvaluation (ForceField &ff)
virtual	~ForceFieldEvaluation ()
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

Member Function Documentation

ForceField& BALL::AmberEvaluation::getForceField

(

)

Reimplemented from BALL::ForceFieldEvaluation.

const ForceField& BALL::AmberEvaluation::getForceField

(

)

const

Reimplemented from BALL::ForceFieldEvaluation.

Options& BALL::AmberEvaluation::getOptions

(

)

Reimplemented from BALL::ForceFieldEvaluation.

const Options& BALL::AmberEvaluation::getOptions

(

)

const

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.