BALL::SLICKScore Class Reference

SLICKEnergy scoring function { Definition:} {BALL/SCORING/FUNCTIONS/slickScore.h}. More...

#include <slickScore.h>

Inherits BALL::ScoringFunction.

List of all members.

Classes
struct	Default
	Default values for SLICKEnergy options. More...
struct	Option
	Option names. More...
Public Member Functions
Constructors and Destructors
	SLICKScore ()
	Default constructor.
	SLICKScore (Molecule &protein, Molecule &ligand)
	Construct a SLICKScore with pointers to protein and ligand.
	SLICKScore (Molecule &protein, Molecule &ligand, const Options &options)
	Construct a SLICKScore with options.
	SLICKScore (const SLICKScore &slick)
	Copy constructor.
virtual	~SLICKScore ()
	Destructor.
Assignment
const SLICKScore &	operator= (const SLICKScore &slick)
	Assignment operator.
virtual void	clear ()
	Clear method.
Setup Methods
virtual bool	specificSetup () throw ()
	Force field specific setup.
Accessors specific to the SLICKScore scoring function
double	getVDWScore () const
double	getCHPIScore () const
double	getPolarSolvationScore () const
double	getNonpolarSolvationScore () const
double	getHydrogenBondScore () const

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Detailed Description

SLICKEnergy scoring function { Definition:} {BALL/SCORING/FUNCTIONS/slickScore.h}.