SLICKEnergy Class Reference

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

#include <slickEnergy.h>

List of all members.

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

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Detailed Description

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

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Constructor & Destructor Documentation

SLICKEnergy::SLICKEnergy (   )  throw ()

Default constructor.

SLICKEnergy::SLICKEnergy (  Molecule &  protein, Molecule &  ligand, const Options &  options )  throw ()

Construct a SLICKEnergy with a system and options.

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Member Function Documentation

virtual void SLICKEnergy::clear (   )  throw () [virtual]

Clear method.

const SLICKEnergy& SLICKEnergy::operator= (  const SLICKEnergy &  slick  )  throw ()

Assignment operator.