pairExpInteractionEnergyProcessor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: pairExpInteractionEnergyProcessor.h,v 1.20 2005/12/23 17:02:00 amoll Exp $
//

#ifndef BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
#define BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

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

#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif

#ifndef BALL_MATHS_SURFACE_H
# include <BALL/MATHS/surface.h>
#endif

#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
# include <BALL/ENERGY/energyProcessor.h>
#endif

#ifndef BALL_STRUCTURE_RDFPARAMETER_H
# include <BALL/STRUCTURE/RDFParameter.h>
#endif

#ifndef BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
# include <BALL/SOLVATION/pairExpRDFIntegrator.h>
#endif

#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
# include <BALL/SOLVATION/solventDescriptor.h>
#endif

// ?????: The constants alpha, C1 and C2 i.e. the K_ij have to be
// embedded in a senseful way.

namespace BALL
{
  class BALL_EXPORT PairExpInteractionEnergyProcessor
    : public EnergyProcessor
  {

    public:

    BALL_CREATE(PairExpInteractionEnergyProcessor)

    // ?????: Doku.
    enum SurfaceType
    {
      SURFACE__UNKNOWN = 0,
      SURFACE__SAS = 1,
      SURFACE__SES = 2,
      SURFACE__EXTERNAL = 3
    };

    struct BALL_EXPORT Option
    {
      
      static const char* VERBOSITY;

      static const char* ALPHA;
      static const char* C1;
      static const char* C2;

      static const char* CLAVERIE_FILENAME;

      static const char* USE_RDF;

      static const char* RDF_FILENAME;

      static const char* SOLVENT_FILENAME;

      static const char* SURFACE_TYPE;

      static const char* SURFACE_FILENAME;

    };

    struct BALL_EXPORT Default
    {
      static const Size VERBOSITY;

      static const double ALPHA;
      static const double C1;
      static const double C2;

      static const char* CLAVERIE_FILENAME;

      static const bool USE_RDF;
      static const char* RDF_FILENAME;
      static const char* SOLVENT_FILENAME;

      static const Size SURFACE_TYPE;

      static const char* SURFACE_FILENAME;

    };


    PairExpInteractionEnergyProcessor();

    PairExpInteractionEnergyProcessor(const
        PairExpInteractionEnergyProcessor& proc);

    virtual ~PairExpInteractionEnergyProcessor();



    const PairExpInteractionEnergyProcessor& operator = 
      (const PairExpInteractionEnergyProcessor& proc);

    virtual void clear();
    


    virtual bool finish();



    Options options;


    protected:

    /*_ Alpha constant from the Kitaygorodski Potential 
    */
    double alpha_;

    /*_ Repulsion constant from the Kitaygorodski Potential 
    */
    double C1_;

    /*_ Dispersion constant from the Kitaygorodski Potential 
    */
    double C2_;

    /*_ The solvent description 
    */
    SolventDescriptor solvent_;

    /*_ The helper class for reading rdf descriptions from an INIFile 
    */
    RDFParameter rdf_parameter_;

    // PairExpRDFIntegrator rdf_integrator_;
  

    private:

    void computeClaverieParameters(Atom::Type solvent_type,
        Atom::Type solute_type, std::pair<float, float>& parameters);
    void getExternalSurface_(
        std::vector< std::pair<Vector3, Surface> >& surface_map, 
        const char* surface_file);

  };
   
} // namespace BALL

#endif // BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H