BALL  1.4.1
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Private Attributes | List of all members
BALL::ChemScoreMetal Class Reference

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

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

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 ()
- Public Member Functions inherited from BALL::ForceFieldComponent
 ForceFieldComponent ()
 ForceFieldComponent (ForceField &force_field)
 ForceFieldComponent (const ForceFieldComponent &force_field_component)
virtual ~ForceFieldComponent ()
ForceFieldgetForceField () 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
ForceFieldforce_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.