surfaceBase.h

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// -*- Mode: C++; tab-width: 2: -*-
// vi: set ts=2:
//
//
 
#ifndef BALL_QSAR_SURFACEBASE_H
#define BALL_QSAR_SURFACEBASE_H
 
#ifndef BALL_QSAR_DESCRIPTOR_H
#include <BALL/QSAR/descriptor.h>
#endif
 
namespace BALL
{
  class BALL_EXPORT SurfaceBase
    : public Descriptor
  {
    public:
 
    BALL_CREATE(SurfaceBase)
 
    

    SurfaceBase();

    SurfaceBase(const SurfaceBase& sb);

    SurfaceBase(const String& name);

    SurfaceBase(const String& name, const String& unit);

    virtual ~SurfaceBase();
    
    void computeAllDescriptors(AtomContainer& ac);


    SurfaceBase& operator = (const SurfaceBase& sb);
 
    protected:

    bool isValid_(AtomContainer& ac);
    
    void calculate_(AtomContainer& ac);
  };
} // namespace BALL
 
#endif