lipophilic.h

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// $Id: lipophilic.h,v 1.3 2006/05/21 17:38:39 anker Exp $
// Molecular Mechanics: Fresno force field, lipophilic component

#ifndef BALL_SCORING_COMPONENTS_LIPOPHILIC_H
#define BALL_SCORING_COMPONENTS_LIPOPHILIC_H

#include <BALL/SCORING/COMMON/scoringComponent.h>

namespace BALL
{

  class Lipophilic
    : public ScoringComponent
  {

    public:

    struct Option
    {
      static const char* LIPO_R1_OFFSET;

      static const char* LIPO_R2_OFFSET;

      static const char* CREATE_INTERACTIONS_FILE;

      static const char* VERBOSITY;

    };

    struct Default
    {

      static const float LIPO_R1_OFFSET;

      static const float LIPO_R2_OFFSET;

      static const bool CREATE_INTERACTIONS_FILE;

      static const Size VERBOSITY;

    };



    Lipophilic()
      ;

    Lipophilic(ScoringFunction& sf)
      ;

    Lipophilic(const Lipophilic& li)
      ;

    virtual ~Lipophilic()
      ;



    const Lipophilic& operator = (const Lipophilic& li)
      ;

    virtual void clear()
      ;



    bool operator == (const Lipophilic& li) const
      ;



    virtual bool setup()
      ;



    virtual double calculateScore()
      ;


    private:

    /*_
    */
    std::vector< std::pair<const Atom*, const Atom*> > possible_lipophilic_interactions_;

    /*_ This length will be added to the sum of the van-der-Waals radii for
        obtaining the lower bound of the scoring function.
    */
    double r1_offset_;

    /*_ The upper bound for the scoring function is obtained by adding a
        constant to the lower bound.
    */
    double r2_offset_;

    bool write_interactions_file_;

    Size verbosity_;

  };

} // namespace BALL

#endif // BALL_SCORING_COMPONENTS_LIPOPHILIC_H