nonpolarSolvation.h

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// $Id: nonpolarSolvation.h,v 1.2 2006/05/21 17:33:47 anker Exp $

#ifndef BALL_SCORING_COMPONENTS_NONPOLAR_H
#define BALL_SCORING_COMPONENTS_NONPOLAR_H

#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>
#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>
#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>

namespace BALL
{
  class BALL_EXPORT NonpolarSolvation : public ScoringComponent
  {
    public:

    enum CalculationMethod
    {

      CALCULATION__NONE,

      CALCULATION__UHLIG,

      CALCULATION__PCM,

      CALCULATION__VDW_SOLVENT,

      CALCULATION__VDW_INTERACTION

    };


    struct BALL_EXPORT Option
    {

      static const char* PROBE_RADIUS;

      static const char* SURFACE_TENSION;

      static const char* UHLIG_CONSTANT;

      static const char* SOLVENT_NUMBER_DENSITY;

      static const char* ABSOLUTE_TEMPERATURE;

      static const char* NONPOLAR_METHOD;

      static const char* VERBOSITY;

      static const char* SOLVENT_DESCRIPTOR_FILE;

      static const char* LJ_PARAM_FILE;

      static const char* ATOM_TYPE_FILE;

      static const char* NONPOLAR_OVERWRITE_RADII;

      static const char* NONPOLAR_RADIUS_RULES;

      static const char* NONPOLAR_RADIUS_SCALING;

    };


    struct Default
    {

      static const float PROBE_RADIUS;

      static const float SURFACE_TENSION;

      static const float UHLIG_CONSTANT;

      static const float SOLVENT_NUMBER_DENSITY;

      static const float ABSOLUTE_TEMPERATURE;

      static const Size NONPOLAR_METHOD;

      static const Size VERBOSITY;

      static const String SOLVENT_DESCRIPTOR_FILE;

      static const String LJ_PARAM_FILE;

      static const String ATOM_TYPE_FILE;

      static const bool NONPOLAR_OVERWRITE_RADII;

      static const String NONPOLAR_RADIUS_RULES;

      static const float NONPOLAR_RADIUS_SCALING;

    };



    NonpolarSolvation()
      ;

    NonpolarSolvation(ScoringFunction& sf)
      ;

    NonpolarSolvation(const NonpolarSolvation& fhb)
      ;

    virtual ~NonpolarSolvation()
      ;



    const NonpolarSolvation& operator = (const NonpolarSolvation& fr)
      ;

    virtual void clear()
      ;



    bool operator == (const NonpolarSolvation& fr) const
      ;



    virtual bool setup()
      ;



    void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);

    virtual double updateScore();


    private:

    /*_
    */
    System receptor_;

    /*_
    */
    System ligand_;

    /*_
    */
    System complex_;

    /*_
    */
    EnergyProcessor* processor_;

    /*_
    */
    Size verbosity_;

    /*_
    */
    double factor_;

    /*_
    */
    Size calculation_method_;

    /*_
    */
    float probe_radius_;

    /*_
    */
    float surface_tension_;

    /*_
    */
    float constant_;

    /*_
    */
    float solvent_number_density_;

    /*_
    */
    float absolute_temperature_;

    /*_
    */
    UhligCavFreeEnergyProcessor uhlig_;

    /*_
    */
    PCMCavFreeEnergyProcessor pcm_;

    /*_
    */
    Pair6_12InteractionEnergyProcessor vdw_solvent_;

  };

} // namespace BALL

#endif // BALL_SCORING_COMPONENTS_NONPOLAR_H