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

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

Inheritance diagram for BALL::ForceFieldEvaluation:

Public Member Functions
	ForceFieldEvaluation ()
	Default constructor.
	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)
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 ( )

Default constructor.

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

virtual BALL::ForceFieldEvaluation::~ForceFieldEvaluation ( ) [virtual]

Member Function Documentation

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

Reimplemented in BALL::AmberEvaluation.

ForceField& BALL::ForceFieldEvaluation::getForceField ( )

Reimplemented in BALL::AmberEvaluation.

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

Reimplemented in BALL::AmberEvaluation.

Options& BALL::ForceFieldEvaluation::getOptions ( )

Reimplemented in BALL::AmberEvaluation.

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