AmberEvaluation Class Reference
[Docking of molecular structures]

A class for energetic evaluators of docking results using an AMBER force field as scoring function. More...

#include <amberEvaluation.h>

Inheritance diagram for AmberEvaluation:

List of all members.

Public Member Functions
	AmberEvaluation (AmberFF &ff) throw ()
	AmberEvaluation (AmberFF &ff, Options &option) 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 ()

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Detailed Description

A class for energetic evaluators of docking results using an AMBER force field as scoring function.