BALL::ChemScoreMetal Class Reference

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

Inheritance diagram for BALL::ChemScoreMetal:
Inheritance graph
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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}

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

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.

Definition at line 106 of file metal.h.

Definition at line 110 of file metal.h.

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