/*! \file clipper-glyco_data.h
  Header file for sugar data */

//C (C) 2014 Jon Agirre & Kevin Cowtan, The University of York
//L
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#ifndef CLIPPER_GLYCO_DATA
#define CLIPPER_GLYCO_DATA

#include <clipper/clipper.h>

namespace clipper 
{
    namespace data 
    {

        struct sugar_database_entry
        {
            String name_short;       // three-character name
            String anomer;           // A=alpha, B=beta, N=unknown
            String handedness;       // D, L or N for unknown
            String name_long;        // longer name
            String ring_atoms;       // e.g. ring_atoms = { "C1","C2","C3","C4","C5","O5" };
            ftype  ref_puckering;    // puckering amplitude calculated from CCP4 monomer library-idealised coordinates 
            String ref_conformation; // conformation detected from the idealised coordinates
            ftype  ref_bonds_rmsd;   // rms bonds calculated from CCP4 monomer library-idealised coordinates 
            ftype  ref_angles_rmsd;  // rms angles calculated from CCP4 monomer library-idealised coordinates
        };

        struct disaccharide                   // for those particular cases
        {
            String name_short;
            String name_long;
            sugar_database_entry sugar_one;
            sugar_database_entry sugar_two;
        };

        extern const String iupac_conformational_landscape[];
        extern const String conformational_landscape[];
        extern const sugar_database_entry sugar_database[];
        extern const disaccharide disaccharide_database[];
        extern const int disaccharide_database_size;
        extern const int sugar_database_size;

        bool found_in_database ( clipper::String name );
        bool found_in_database ( std::string name );
  
    } // namespace data

} // namespace clipper

#endif