Residue_data.h

#ifndef DSR_PDB_INTERNAL_RESIDUE_DATA_H
#define DSR_PDB_INTERNAL_RESIDUE_DATA_H

namespace dsrpdb{

  namespace Residue_data {

    typedef std::pair<Residue::Atom_label, Residue::Atom_label> Possible_bond;


    struct Amino_acid_data {
      std::vector<Residue::Atom_label> atoms;
      std::vector<Possible_bond > bonds;
      std::vector<Residue::Atom_label> extremes;
    };
 


    class Atom_data  {
    public:
      char s[5];
      Residue::Atom_label l;
      Atom::Type t;
    };



    struct Residue_init_data {
      Residue::Atom_label* atms_;
      Residue::Atom_label* bnds_;
      Residue::Atom_label* extr_;
    };



    struct Atom_fallback_data {
      Residue::Atom_label l;
      Residue::Atom_label lr;
    };

    extern std::vector<Amino_acid_data > amino_acid_data_; // used
    extern Atom_fallback_data atom_fallback_data_[]; // used
    extern Atom_data atom_name_data_[]; // used


    extern Atom_data clean_atom_name_data_[]; //used
    extern bool amino_acid_initialized_;
  
    Residue_init_data get_residue_initialization_data(Residue::Type rl);

    const Amino_acid_data& amino_acid_data(int i);

    void do_initialize();

    inline void initialize() {
      if (!amino_acid_initialized_) {
        do_initialize();
      }
    }
    
    Residue::Atom_label fix_atom_label(Residue::Type t, Residue::Atom_label al);
 

  }
}
#endif