/usr/include/BALL/ENERGY/energyProcessor.h is in libball1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
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// 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
{
/** Processor for energy calculations.
With this class we provide an interface to different (free) energy
calculations.
\ingroup EnergyMiscellaneous
*/
class BALL_EXPORT EnergyProcessor
: public UnaryProcessor<AtomContainer>
{
public:
BALL_CREATE(EnergyProcessor)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
EnergyProcessor();
/** Copy constructor
*/
EnergyProcessor(const EnergyProcessor& proc);
/** Destructor
*/
virtual ~EnergyProcessor();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator.
*/
const EnergyProcessor& operator = (const EnergyProcessor& proc);
/** Clear method.
*/
virtual void clear();
//@}
/** @name Processor related methods
*/
//@{
/** Start-function.
*/
virtual bool start();
/** Operator-function. This function only stores the AtomContainer.
*/
virtual Processor::Result operator () (AtomContainer& fragment);
//@}
/** @name Accessors
*/
//@{
/** Return the computed energy
*/
double getEnergy() const;
//@}
/** @name Predicates
*/
//@{
/** Validity.
*/
bool isValid() const;
/** Equality operator.
*/
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
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