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 BALL_EXPORT 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,
          Options& options);

      SLICKEnergy(const SLICKEnergy& slick);

      virtual ~SLICKEnergy();



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

      virtual void clear();



      bool setup();



      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