surfaceProcessor.h

Go to the documentation of this file.

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: surfaceProcessor.h,v 1.40 2005/12/23 17:02:05 amoll Exp $
//

#ifndef BALL_STRUCTURE_SURFACE_PROCESSOR_H
#define BALL_STRUCTURE_SURFACE_PROCESSOR_H

#ifndef BALL_COMMON_EXCEPTION_H
# include <BALL/COMMON/exception.h>
#endif
#ifndef BALL_STRUCTURE_REDUCEDSURFACE_H
# include <BALL/STRUCTURE/reducedSurface.h>
#endif
#ifndef BALL_STRUCTURE_SOLVENTEXCLUDEDSURFACE_H
# include <BALL/STRUCTURE/solventExcludedSurface.h>
#endif
#ifndef BALL_STRUCTURE_TRIANGULATEDSES_H
# include <BALL/STRUCTURE/triangulatedSES.h>
#endif
#ifndef BALL_STRUCTURE_SOLVENTACCESSIBLESURFACE_H
# include <BALL/STRUCTURE/solventAccessibleSurface.h>
#endif
#ifndef BALL_STRUCTURE_TRIANGULATEDSAS_H
# include <BALL/STRUCTURE/triangulatedSAS.h>
#endif
#ifndef BALL_STRUCTURE_TRIANGULATEDSURFACE_H
# include <BALL/STRUCTURE/triangulatedSurface.h>
#endif
#ifndef BALL_MATHS_SURFACE_H
# include <BALL/MATHS/surface.h>
#endif
#ifndef BALL_CONCEPT_PROCESSOR_H
# include <BALL/CONCEPT/processor.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
#ifndef BALL_KERNEL_PTE_H
# include <BALL/KERNEL/PTE.h>
#endif

namespace BALL
{

  class BALL_EXPORT SurfaceProcessor
    : public UnaryProcessor<Atom>
  {
    public:


    enum SurfaceType
    {
      SOLVENT_EXCLUDED_SURFACE,
      SOLVENT_ACCESSIBLE_SURFACE
    };


    SurfaceProcessor();



    virtual bool start();

    virtual bool finish();

    virtual Processor::Result operator () (Atom&  atom);


    const Surface& getSurface() const { return surface_; }

    Surface& getSurface() { return surface_; }

    void setProbeRadius(double radius) throw(Exception::OutOfRange){
      if(radius <= 0.0) {
        throw Exception::OutOfRange(__FILE__, __LINE__);
      }

      probe_radius_ = radius;
    }

    double getProbeRadius() const { return probe_radius_; }

    void setDensity(double density) { density_ = density; }

    double getDensity() const { return density_; }

    std::vector<TSphere3<double> >& getSpheres() { return spheres_; }

    void setType(SurfaceType type) { surface_type_ = type; }

    SurfaceType getType() const  { return surface_type_; }

    protected:

    double                          radius_offset_;

    double                          vdw_factor_;

    //_
    SurfaceType                     surface_type_;

    //_
    Surface                         surface_;

    //_
    std::vector<TSphere3<double> >  spheres_;

    //_
    double                          density_;

    //_
    double                          probe_radius_;
  };

}

#endif //  BALL_STRUCTURE_SURFACE_PROCESSOR_H