connectivityDescriptors.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//

#ifndef BALL_QSAR_CONNECTIVITYDESCRIPTORS_H
#define BALL_QSAR_CONNECTIVITYDESCRIPTORS_H

#ifndef BALL_QSAR_CONNECTIVITYBASE_H
# include <BALL/QSAR/connectivityBase.h>
#endif

namespace BALL
{
  // 2 connectivity descriptors

  class BALL_EXPORT ZagrebIndex
    : public ConnectivityBase
  {
    public:

    BALL_CREATE(ZagrebIndex)

    
    ZagrebIndex();

    ZagrebIndex(const ZagrebIndex& zi);
    
    virtual ~ZagrebIndex();
    
    ZagrebIndex& operator = (const ZagrebIndex& zi);
    
    double compute(AtomContainer& ac);
  };

  class BALL_EXPORT BalabanIndexJ
    : public ConnectivityBase
  {
    public:

    BALL_CREATE(BalabanIndexJ)

    
    BalabanIndexJ();

    BalabanIndexJ(const BalabanIndexJ& bij);

    virtual ~BalabanIndexJ();

    BalabanIndexJ& operator = (const BalabanIndexJ& bij);
  };

} // namespace BALL

#endif // BALL_QSAR_CONNECTIVITYDESCRIPTORS_H