ctab_typer.hh

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/// @file   core/chemical/sdf/ctab_typer.hh
///
/// @brief determine the type of an atom
/// @author Robert Carroll


#ifndef INCLUDED_core_chemical_sdf_ctab_typer_HH
#define INCLUDED_core_chemical_sdf_ctab_typer_HH

#include <string>
#include <map>
#include <vector>
#include <core/chemical/sdf/ctab_typer.fwd.hh>
// AUTO-REMOVED #include <core/chemical/ResidueType.hh>
#include <utility/vector1.hh>

#include <core/chemical/ResidueType.fwd.hh>



namespace core {
namespace chemical {
namespace sdf {
enum typerBond { Csingle=0,
        Cdouble=1,
        Ctriple=2,
        Caro=3,
        Nsingle=4,
        Ndouble=5,
        Ntriple=6,
        Naro=7,
        Osingle=8,
        Odouble=9,
        Oaro=11,
        Hsingle=12,
        AroBonds=13};

class atomTyper {
public:
  atomTyper(core::Size atomno, core::chemical::ResidueTypeOP &molecule_container_);
  std::string getType();
  //core::Size getNumBonds(typerBond i);
  std::string get_element();
  core::Size getNumBonds();

  core::Size get_bond_count(std::string const element, core::chemical::BondName const bond_type) const;

  core::Size get_bondtype_count(core::chemical::BondName const bond_type) const;

  core::Size get_bondelement_count(std::string const element) const;

private:
  core::Size atomno_;
  std::string atomname_;
  core::chemical::ResidueTypeOP molecule_container_;
  std::string type_;
  std::map< std::pair<std::string,core::chemical::BondName>,core::Size> numBonds_;
  //core::Size numBonds_[14];
  std::string element_;

  void set_bond_count(std::string const element, core::chemical::BondName const bond_type,core::Size const bond_count);



  bool hasbbN(); //For CObb (bb N means 2x C bonds)
  bool hasCarbonylC(); //for Cabb and NH2O, Nbb, Npro
  bool hasNinRing(); //for Nhis
  bool hasGuanidiniumC(); //for Narg
  bool hasAmideN(); //For ONH2
  bool hasCarboxylC(); //For OOC
  bool hasCwithbbN(); //for OCbb
};


}
}
}


#endif /* CTAB_TYPER_HH_ */