pair6_12InteractionEnergyProcessor.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: pair6_12InteractionEnergyProcessor.h,v 1.22 2005/12/23 17:01:59 amoll Exp $
//

#ifndef BALL_SOLVATION_PAIR6_12INTERACTIONENERGYPROCESSOR_H
#define BALL_SOLVATION_PAIR6_12INTERACTIONENERGYPROCESSOR_H

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

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.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_PAIR6_12RDFINTEGRATOR_H
# include <BALL/SOLVATION/pair6_12RDFIntegrator.h>
#endif

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

namespace BALL
{
  class BALL_EXPORT Pair6_12InteractionEnergyProcessor
    : public EnergyProcessor
  {

    public:

    // ?????: 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* USE_RDF;

      static const char* RDF_FILENAME;

      static const char* SOLVENT_FILENAME;

      static const char* LJ_FILENAME;

      static const char* SOLVENT_NUMBER_DENSITY;

      static const char* SURFACE_TYPE;

      static const char* SURFACE_FILENAME;

    };

    struct BALL_EXPORT Default
    {
      static const Size VERBOSITY;

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

      static const float SOLVENT_NUMBER_DENSITY;

      static const Size SURFACE_TYPE;

      static const char* SURFACE_FILENAME;

    };


    Pair6_12InteractionEnergyProcessor() 
      ;

    Pair6_12InteractionEnergyProcessor
      (const Pair6_12InteractionEnergyProcessor& proc) 
      ;

    Pair6_12InteractionEnergyProcessor(const SolventDescriptor& solvent, 
        const RDFParameter& rdf_param,
        const Pair6_12RDFIntegrator& rdf_integrator) 
      ;

    virtual ~Pair6_12InteractionEnergyProcessor() ;



    void setSolventDescriptor(const SolventDescriptor& solvent) ;

    const SolventDescriptor& getSolventDescriptor() const ;

    void setRDFParameters(const RDFParameter& rdf_parameter) ;

    const RDFParameter& getRDFParameter() const ;

    void setRDFIntegrator(const Pair6_12RDFIntegrator& integrator) ;

    const Pair6_12RDFIntegrator& getRDFIntegrator() const ;



    const Pair6_12InteractionEnergyProcessor& operator =
      (const Pair6_12InteractionEnergyProcessor& proc) ;

    virtual void clear() ;
    


    virtual bool finish() 
      throw(Exception::DivisionByZero);



    Options options;



    bool operator == (const Pair6_12InteractionEnergyProcessor& proc) 
      const ;


    protected:

    /*_ solvent description, to be read from an INIFile 
    */
    SolventDescriptor solvent_;

    /*_ the rdf description, also from an INIFile 
    */
    RDFParameter rdf_parameter_;

    /*_ This is the tool to perform integrations with embedded RDf information 
    */
    Pair6_12RDFIntegrator rdf_integrator_;


    private:

    void getExternalSurface_(std::vector<std::pair<Vector3, Surface> >& surface_map, 
        const char* surface_file) ;
  };
   
} // namespace BALL

#endif // BALL__PAIR6_12INTERACTIONENERGYPROCESSOR_H

---