slickEnergy.h

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// $Id: slickEnergy.h,v 1.4 2006/05/21 18:15:28 anker Exp $

#ifndef BALL_SCORING_FUNCTIONS_SLICKENERGY_H
#define BALL_SCORING_FUNCTIONS_SLICKENERGY_H

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

#ifndef BALL_MOLMEC_COMMON_SCORING_FUNCTION_H
# include <BALL/SCORING/COMMON/scoringFunction.h>
#endif

#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif

#ifndef BALL_DATATYPE_HASHMAP_H
# include <BALL/DATATYPE/hashMap.h>
#endif

namespace BALL 
{
  class SLICKEnergy
    : public ScoringFunction
  {

    public:


    struct Option
    {
      static const char* CONST;

      static const char* CHPI;

      static const char* HB;

      static const char* VDW;

      static const char* NONPOLAR;

      static const char* POLAR;

    };


    struct Default
    {
      static const float CONST;

      static const float CHPI;

      static const float HB;

      static const float VDW;

      static const float NONPOLAR;

      static const float POLAR;

    };





    BALL_CREATE(SLICKEnergy)

    
    SLICKEnergy()
      ;

    SLICKEnergy(Molecule& protein, Molecule& ligand)
      ;

    SLICKEnergy(Molecule& protein, Molecule& ligand,
        const Options& options)
      ;

    SLICKEnergy(const SLICKEnergy& slick)
      ;

    virtual ~SLICKEnergy()
      ;



    const SLICKEnergy& operator = (const SLICKEnergy& slick)
      ;

    virtual void clear()
      ;



    virtual bool specificSetup()
      throw();



    double getCHPIScore() const
      ;

    double getHydrogenBondScore() const
      ;

    double getVDWScore() const
      ;

    double getPolarSolvationScore() const
      ;

    double getNonpolarSolvationScore() const
      ;


    private:

    /*_
    */
    void registerComponents_()
      ;

  };

} // namespace BALL

#endif // BALL_SCORING_FUNCTIONS_SLICKENERGY_H