forceFieldComponent.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: forceFieldComponent.h,v 1.20.18.1 2007/03/25 21:23:49 oliver Exp $
//

// Molecular Mechanics: general force field component class

#ifndef BALL_MOLMEC_FORCEFIELDCOMPONENT_H
#define BALL_MOLMEC_FORCEFIELDCOMPONENT_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_DATATYPE_STRING_H
# include <BALL/DATATYPE/string.h>
#endif

#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif

#include <BALL/SCORING/COMMON/scoringComponent.h>

namespace BALL 
{
  class ForceField;

  class BALL_EXPORT ForceFieldComponent : public ScoringComponent
  {

    friend class ForceField;

    public:


    public:

    BALL_CREATE(ForceFieldComponent)

    
    ForceFieldComponent();

    ForceFieldComponent(ForceField& force_field);

    ForceFieldComponent(const ForceFieldComponent&  force_field_component);

    virtual ~ForceFieldComponent();



    virtual bool setup()
      throw(Exception::TooManyErrors);



    ForceField* getForceField() const;

    void  setForceField(ForceField& force_field);

    void  setName(const String& name);

    String  getName() const;

    bool isEnabled() const { return enabled_;}

    void setEnabled(bool state) { enabled_ = state;}



    virtual double getEnergy() const;

    virtual double  updateEnergy();

    virtual void updateForces();

    virtual void update()
      throw(Exception::TooManyErrors);

    double updateScore();

    protected:

    /*_ @name Protected Attributes
    */
    //_@{

    /*_ The force field this component is registered in
    */
    ForceField* force_field_;

    /*_ The energy of the component
    */
    double  energy_;
      
    private:
    
    //_@}
    /*_ @name Private Attributes
    */
    //_@{

    /*_ The force field component name
    */
    String  name_;

    bool    enabled_;
    
    //_@}

  };
} // namespace BALL

#endif // BALL_MOLMEC_FORCEFIELDCOMPONENT_H