IdealBondLengthSet.hh

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// vi: set ts=2 noet:
//
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file core/chemical/IdealBondLengthSet.hh
/// @author P. Douglas Renfrew (renfrew@unc.edu)


#ifndef INCLUDED_core_chemical_IdealBondLengthSet_hh
#define INCLUDED_core_chemical_IdealBondLengthSet_hh


// Unit headers
#include <core/chemical/IdealBondLengthSet.fwd.hh>

// Project headers

// Utility headers
// AUTO-REMOVED #include <utility/vector1.hh>

#include <utility/pointer/ReferenceCount.hh>

// C++ headers
// Commented by inclean daemon #include <string>
#include <map>

#include <utility/vector1_bool.hh>

#include <core/types.hh>
#include <core/chemical/Element.fwd.hh>




namespace core {
namespace chemical {

typedef int AtomTypeIndex;
typedef Real BondLength;

/// @brief A set of Elements
///
/// @details This class contains a vector of pointers each of which points to an
/// Element and the vector index is looked up by an element_name string
/// in a map.
///
class IdealBondLengthSet : public utility::pointer::ReferenceCount {

public:
  IdealBondLengthSet();
  virtual ~IdealBondLengthSet();

  /// @brief Check if an ideal bond length is known for this pair of atom types...
  bool contains_bond_length( std::string const & atom_type_name1, std::string const & atom_type_name2) const;
  bool contains_bond_length( AtomTypeIndex atom_type_index1, AtomTypeIndex atom_type_index2) const;

  /// @brief Lookup the element index by the element_symbol string
  BondLength get_bond_length( std::string const & atom_type_name1, std::string const & atom_type_name2) const;
  BondLength get_bond_length( AtomTypeIndex const atom_type_index1, AtomTypeIndex const atom_type_index2) const;

  /// @brief Load the IdealBondLengthSet from a file
  void
  read_file( std::string const & filename );

  /// @brief Print all of the symbols of all of the Elements in the set. Usefull for debuging.
  void
  print_all_bond_lengths();


  // data
private:
  void
  add_bond_length(
      std::string const & atom_type_name1,
      std::string const & atom_type_name2,
      BondLength const length
  );

  void
  add_bond_length(
      AtomTypeIndex const atom_type_index1,
      AtomTypeIndex const atom_type_index2,
      Real const length
  );

  /// @details pair of atom type indices and the ideal length between these atom types
  std::map< std::pair<AtomTypeIndex, AtomTypeIndex>, BondLength > bond_lengths_;

};

} // chemical
} // core

#endif // INCLUDED_core_chemical_IdealBondLengthSet_HH