ramachandran.h

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//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 {


  class Prob_phi_2d
  {
  public:
    void init( const int& size );
    void accumulate( const ftype32 table[] );
    void accumulate( const ftype& phi1, const ftype& phi2, ftype wgt = 1.0 );
    void normalise();
    ftype probability( const ftype& phi1, const ftype& phi2 ) const;
    String format() const;
    const ftype& data( const int& i, const int& j ) const
      { return data_[n*i+j]; }
    ftype& data( const int& i, const int& j )
      { return data_[n*i+j]; }
  private:
    int n;  
    std::vector<ftype> data_;
  };



  class Ramachandran : private Prob_phi_2d
  {
  public:
    enum TYPE { Gly, Pro, NonGlyPro, NonGly, All, Gly5, Pro5, NonGlyPro5, NonGly5, All5 };
    Ramachandran() {}
    Ramachandran( TYPE type );
    void init( TYPE type );
    void set_thresholds( ftype prob_favored = 0.01,
                         ftype prob_allowed = 0.0005 );
    ftype probability( const ftype& phi, const ftype& psi ) const
      { return Prob_phi_2d::probability( phi, psi ); }
    bool favored( const ftype& phi, const ftype& psi ) const
      { return ( probability( phi, psi ) > p_favored ); }
    bool allowed( const ftype& phi, const ftype& psi ) const
      { return ( probability( phi, psi ) > p_allowed ); }
  private:
    ftype p_favored, p_allowed;
  };


}  // namespace clipper


#endif