polarSolvation.h

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// $Id: polarSolvation.h,v 1.2 2006/05/21 17:49:46 anker Exp $

#ifndef BALL_SCORING_COMPONENTS_POLARSOLVATION_H
#define BALL_SCORING_COMPONENTS_POLARSOLVATION_H

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

#include <BALL/SOLVATION/poissonBoltzmann.h>
#include <BALL/SOLVATION/generalizedBornCase.h>

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

    enum CalculationMethod
    {

      CALCULATION__FRESNO,

      CALCULATION__FULL_SLICK,

      CALCULATION__FULL_CYCLE,

      CALCULATION__FULL_CYCLE_FOCUSED,

      CALCULATION__COULOMB,

      CALCULATION__EEF1

    };

    enum AveragingMethod
    {
      AVERAGING__NONE,

      AVERAGING__STATIC,

      AVERAGING__RANDOM_FACTOR,

      AVERAGING__RANDOM

    };


    struct BALL_EXPORT Option
    {

      static const char* POLAR_METHOD;

      static const char* POLAR_GB;

      static const char* POLAR_AVG;

      static const char* POLAR_FOCUS_GRID_AROUND_LIGAND;

      static const char* GB_SCALING_FILE;

      static const char* UNITE_ATOMS;

      static const char* VERBOSITY;

      static const char* POLAR_OVERWRITE_RADII;

      static const char* POLAR_OVERWRITE_CHARGES;

      static const char* POLAR_RADIUS_RULES;

      static const char* POLAR_CHARGE_RULES;

    };


    struct Default
    {

      static const Size POLAR_METHOD;

      static const bool POLAR_GB;

      static const Size POLAR_AVG;

      static const bool POLAR_FOCUS_GRID_AROUND_LIGAND;

      static const String GB_SCALING_FILE;

      static const bool UNITE_ATOMS;

      static const Size VERBOSITY;

      static const bool POLAR_OVERWRITE_RADII;

      static const bool POLAR_OVERWRITE_CHARGES;

      static const String POLAR_RADIUS_RULES;

      static const String POLAR_CHARGE_RULES;

    };



    PolarSolvation()
      ;

    PolarSolvation(ScoringFunction& sf)
      ;

    PolarSolvation(const PolarSolvation& fhb)
      ;

    virtual ~PolarSolvation()
      ;



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

    virtual void clear()
      ;



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



    virtual bool setup();

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

    virtual double updateScore();




    private:

    /*_
    */
    Molecule desolv_protein_;

    /*_
    */
    Molecule desolv_ligand_;

    /*_
    */
    Size calculation_method_;

    /*_
    */
    Size averaging_;

    /*_
    */
    bool unite_atoms_;

    /*_
    */
    Size verbosity_;

    /*_
    */
    FDPB fdpb_;

    /*_
    */
    GeneralizedBornModel gbm_;

    /*_
    */
    bool use_gb_;

    /*_
    */
    float spacing_;

    /*_
    */
    float bulk_water_dc_;

    /*_
    */
    float vacuum_dc_;

    /*_
    */
    bool computeEnergyDifference_(System& system, float& energy)
      ;

    /*_
    */
    bool computeESEnergy_(System& system, float& energy)
      ;

    /*_
    */
    float computeESInteractionEnergy_(const Molecule& molecule, const
        HashMap<const Atom*, float>& p_hash)
      ;

    /*_
    */
    bool computeFullCycle_(System& system, Molecule& protein,
        Molecule& ligand, float& energy)
      ;

    /*_
    */
    Vector3 permuteComponentSigns_(Vector3 vector, Size permutation)
      ;

    /*_ Condense hydrogens without radius but bearing charges on the heavy
        atom they are attached to
    */
    Size uniteAtoms_(Molecule& molecule)
      ;

  };

} // namespace BALL

#endif // BALL_SCORING_COMPONENTS_POLARSOLVATION_H