ForceFieldEvaluation Class Reference
[Docking of molecular structures]

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

#include <forceFieldEvaluation.h>

Inheritance diagram for ForceFieldEvaluation:

List of all members.

Public Member Functions
	ForceFieldEvaluation () throw ()
	Default constructor.
	ForceFieldEvaluation (ForceField &ff) throw ()
void	setForceField (ForceField &ff) throw ()
	Operations.
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)
	Operations.
Protected Attributes
ForceField *	ff_
Options	options_
bool	delete_force_field_

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Detailed Description

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