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