RMSDMinimizer.h

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

#ifndef BALL_STRUCTURE_RMSDMINIMIZER_H
#define BALL_STRUCTURE_RMSDMINIMIZER_H

#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
# include <BALL/STRUCTURE/atomBijection.h>
#endif

#ifndef BALL_MATHS_MATRIX44_H
# include <BALL/MATHS/matrix44.h>
#endif

namespace BALL
{

  class BALL_EXPORT RMSDMinimizer
  {   
    public:
    class BALL_EXPORT IncompatibleCoordinateSets
      : public Exception::GeneralException
    {
      public:
      IncompatibleCoordinateSets(const char*, int, Size, Size);
    };
    
    class BALL_EXPORT TooFewCoordinates
      : public Exception::GeneralException
    {
      public:
      TooFewCoordinates(const char*, int, Size);
    };

    typedef std::vector<Vector3> PointVector;
    typedef std::pair<Matrix4x4, double> Result;

    static Result computeTransformation(const AtomBijection& ab)
      throw(RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates);

    static Result computeTransformation(const PointVector& X, const PointVector& Y)
      throw(RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates);

    static double minimizeRMSD(AtomContainer& a, AtomContainer& b)
      throw(RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates);

 };

} // namespace BALL

#endif // BALL_STRUCTURE_RMSDMINIMIZER_H