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();


  
    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();

    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