BALL::ForceFieldEvaluation Class Reference

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

Inheritance diagram for BALL::ForceFieldEvaluation:

Public Member Functions
	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 ()

Protected Attributes
ForceField *	ff_
Options	options_
bool	delete_force_field_

Detailed Description

Base class for energetic evaluators of docking results using a force field as scoring function.

Definition at line 21 of file forceFieldEvaluation.h.

Constructor & Destructor Documentation

BALL::ForceFieldEvaluation::ForceFieldEvaluation	(		)
throw	(
	)

Default constructor.

BALL::ForceFieldEvaluation::ForceFieldEvaluation	(	ForceField &	ff	)
throw	(
	)

virtual BALL::ForceFieldEvaluation::~ForceFieldEvaluation ( ) throw ( )

virtual

Member Function Documentation

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

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

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

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

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

virtual

Operations

Reimplemented from BALL::EnergeticEvaluation.

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

Operations

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

Member Data Documentation

bool BALL::ForceFieldEvaluation::delete_force_field_

protected

Definition at line 71 of file forceFieldEvaluation.h.

ForceField* BALL::ForceFieldEvaluation::ff_

protected

Definition at line 69 of file forceFieldEvaluation.h.

Options BALL::ForceFieldEvaluation::options_

protected

Definition at line 70 of file forceFieldEvaluation.h.