BALL::ChemScoreMetal Class Reference

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

Inheritance diagram for BALL::ChemScoreMetal:

List of all members.

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

---

Detailed Description

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

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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.

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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.

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Member Data Documentation

double BALL::ChemScoreMetal::factor_ [private]

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

double BALL::ChemScoreMetal::r1_ [private]

double BALL::ChemScoreMetal::r2_ [private]