BALL::ChemScoreMetal Class Reference

#include <BALL/SCORING/COMPONENTS/metal.h>

Inheritance diagram for BALL::ChemScoreMetal:

Public Member Functions
Constructors and Destructors
	ChemScoreMetal ()
	ChemScoreMetal (ForceField &force_field)
	ChemScoreMetal (const ChemScoreMetal &csm)
virtual	~ChemScoreMetal ()
Assignment
const ChemScoreMetal &	operator= (const ChemScoreMetal &csm)
virtual void	clear ()
Predicates.
bool	operator== (const ChemScoreMetal &csm) const
Setup Methods
virtual bool	setup ()
Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()
Public Member Functions inherited from BALL::ForceFieldComponent
	ForceFieldComponent ()
	ForceFieldComponent (ForceField &force_field)
	ForceFieldComponent (const ForceFieldComponent &force_field_component)
virtual	~ForceFieldComponent ()
ForceField *	getForceField () const
void	setForceField (ForceField &force_field)
void	setName (const String &name)
String	getName () const
bool	isEnabled () const
void	setEnabled (bool state)
virtual double	getEnergy () const
virtual void	update () throw (Exception::TooManyErrors)

Private Attributes
std::vector< std::pair< const Atom *, const Atom * > >	possible_metal_interactions_
double	factor_
double	r1_
double	r2_

Additional Inherited Members
Protected Attributes inherited from BALL::ForceFieldComponent
ForceField *	force_field_
double	energy_

Detailed Description

ChemScore Metal component { Definition:} {BALL/MOLMEC/SLICK/chemScoreMetal.h}

Definition at line 14 of file metal.h.

Constructor & Destructor Documentation

BALL::ChemScoreMetal::ChemScoreMetal

(

)

Default constructor.

BALL::ChemScoreMetal::ChemScoreMetal

(

ForceField &

force_field

)

Constructor.

BALL::ChemScoreMetal::ChemScoreMetal

(

const ChemScoreMetal &

csm

)

Copy constructor

virtual BALL::ChemScoreMetal::~ChemScoreMetal ( )

virtual

Destructor.

Member Function Documentation

virtual void BALL::ChemScoreMetal::clear ( )

virtual

Clear method.

const ChemScoreMetal& BALL::ChemScoreMetal::operator=

(

const ChemScoreMetal &

csm

)

Assignment.

bool BALL::ChemScoreMetal::operator==

(

const ChemScoreMetal &

csm

)

const

virtual bool BALL::ChemScoreMetal::setup ( )

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::ChemScoreMetal::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::ChemScoreMetal::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

double BALL::ChemScoreMetal::factor_

private

Definition at line 102 of file metal.h.

std::vector< std::pair<const Atom*, const Atom*> > BALL::ChemScoreMetal::possible_metal_interactions_

private

Definition at line 98 of file metal.h.

double BALL::ChemScoreMetal::r1_

private

Definition at line 106 of file metal.h.

double BALL::ChemScoreMetal::r2_

private

Definition at line 110 of file metal.h.