/*! \file ramachandran.h
    Ramachandran Plot class
*/
//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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#ifndef CLIPPER_RAMACHANDRAN
#define CLIPPER_RAMACHANDRAN


#include "clipper_types.h"


namespace clipper {

  //! 2-d angular probability distibution class
  /*! Base for Ramachandran class (and other similar classes, such as
    a pseudo-ramachandran plot or the JPD of two phases ). */
  class Prob_phi_2d
  {
  public:
    //! initialise: with sampling
    void init( const int& size );
    //! accumulate new table of samples to probability
    void accumulate( const ftype32 table[] );
    //! accumulate new sample to probability
    void accumulate( const ftype& phi1, const ftype& phi2, ftype wgt = 1.0 );
    //! normalise to integrate to 1/(2pi)^2
    void normalise();
    //! get probability for a particular pair of angles
    ftype probability( const ftype& phi1, const ftype& phi2 ) const;
    //! formatted string representation (as C++ code)
    String format() const;
    //! 2d read access
    const ftype& data( const int& i, const int& j ) const
      { return data_[n*i+j]; }
    //! 2d write access
    ftype& data( const int& i, const int& j )
      { return data_[n*i+j]; }
  private:
    int n;  //!< sampling
    std::vector<ftype> data_;
  };


  //! Ramachandran plot class
  /*! This class provides a reference Ramachandran plot for Gly, Pro,
    other, and combinations of those types of residues. The source
    data comes from the best residues from the 'top500' best-determined
    structures list of D. C. and J. S. Richardson,
    http://kinemage.biochem.duke.edu/index.html

    The Ramachandran plot is normalised in inverse radians squared,
    so the mean value of a probability is 1/(2 pi)<sup>2</sup>. */
  class Ramachandran : private Prob_phi_2d
  {
  public:
    //! enumeration of built-in Ramachandran tables
    enum TYPE { Gly, Pro, NonGlyPro, NonGly, All, Gly5, Pro5, NonGlyPro5, NonGly5, All5,
                All2, Gly2, Pro2, PrePro2, IleVal2, NoGPIVpreP2 };
    //! null constructor
    Ramachandran() {}
    //! constructor: from standard plot
    Ramachandran( TYPE type );
    //! initialise: from standard plot
    void init( TYPE type );
    //! change threshholds to different values
    void set_thresholds( ftype prob_favored = 0.01,
                         ftype prob_allowed = 0.0005 );
    //! get probability for a particular pair of angles
    ftype probability( const ftype& phi, const ftype& psi ) const
      { return Prob_phi_2d::probability( phi, psi ); }
    //! test if a pair of angles are in the favored region
    bool favored( const ftype& phi, const ftype& psi ) const
      { return ( probability( phi, psi ) > p_favored ); }
    //! test if a pair of angles are in the allowed region
    bool allowed( const ftype& phi, const ftype& psi ) const
      { return ( probability( phi, psi ) > p_allowed ); }
  private:
    ftype p_favored, p_allowed;
  };


}  // namespace clipper


#endif
