BALL::ChemScoreMetal Class Reference

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

Inheritance diagram for BALL::ChemScoreMetal:
BALL::ForceFieldComponent

List of all members.

Public Member Functions

Constructors and Destructors
 ChemScoreMetal ()
 ChemScoreMetal (ForceField &force_field)
 ChemScoreMetal (const ChemScoreMetal &csm)
virtual ~ChemScoreMetal ()
Assignment
const ChemScoreMetaloperator= (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}


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

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