energyProcessor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: energyProcessor.h,v 1.17 2005/12/23 17:01:43 amoll Exp $
//

#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
#define BALL_ENERGY_ENERGYPROCESSOR_H

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

#ifndef BALL_KERNEL_ATOMCONTAINER_H
# include <BALL/KERNEL/atomContainer.h>
#endif

#ifndef BALL_CONCEPT_PROCESSOR_H
# include <BALL/CONCEPT/processor.h>
#endif

namespace BALL
{
  class BALL_EXPORT EnergyProcessor
    : public UnaryProcessor<AtomContainer>
  {

    public:

    BALL_CREATE(EnergyProcessor)

    

    EnergyProcessor();

    EnergyProcessor(const EnergyProcessor& proc);

    virtual ~EnergyProcessor();



    const EnergyProcessor& operator = (const EnergyProcessor& proc);

    virtual void clear();



    virtual bool start();

    virtual Processor::Result operator () (AtomContainer& fragment);
    


    double getEnergy() const;



    bool isValid() const;

    bool operator == (const EnergyProcessor& proc) const;


    protected:

    /*_ this is the Fragment for which the computation is to be done */
    const AtomContainer* fragment_;

    /*_ the calculated energy */
    double energy_;

    /*_ the valid flag */
    bool valid_;

  };
}

#endif // BALL_ENERGY_ENERGYPROCESSOR_H