electrostaticPotentialCalculator.h

Go to the documentation of this file.

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: electrostaticPotentialCalculator.h,v 1.10 2005/12/23 17:01:59 amoll Exp $
//

#ifndef BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
#define BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H

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

#ifndef BALL_DATATYPE_OPTIONS_H
 # include <BALL/DATATYPE/options.h>
#endif

#ifndef BALL_STRUCTURE_DEFAULTPROCESSORS_H
 # include <BALL/STRUCTURE/defaultProcessors.h>
#endif

namespace BALL
{
  class FragmentDB;

  class BALL_EXPORT ElectrostaticPotentialCalculator
  {
    BALL_CREATE(ElectrostaticPotentialCalculator)

    public: 

    struct Option
    {
      static const char* LOCALITY;
    };

    struct Default
    {
      static const bool LOCALITY;
    };
          
    
    ElectrostaticPotentialCalculator()
      ;

    ElectrostaticPotentialCalculator(const ElectrostaticPotentialCalculator& epc)
      ;

    virtual ~ElectrostaticPotentialCalculator()
      ;


    
    void apply(System &S)
      throw(Exception::NullPointer);

    void setFragmentDB(const FragmentDB* db)
      ;

    const FragmentDB* getFragmentDB() const
      ;


    
    float operator() (const Vector3& pos)
      ;



    Options options;


    //_@{
    protected:

    System mySys_;

    FragmentDB *frag_db_;

    AssignRadiusProcessor radii_;
    
    AssignChargeProcessor charges_;
    //_@}
  };
}


#endif // BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H