DisulfideAtomIndices.hh

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/// @file   core/scoring/disulfides/DisulfideAtomIndices.hh
/// @brief  Disulfide Atom Indices class declaration
/// @author Andrew Leaver-Fay

#ifndef INCLUDED_core_scoring_disulfides_DisulfideAtomIndices_hh
#define INCLUDED_core_scoring_disulfides_DisulfideAtomIndices_hh

// Unit headers
#include <core/scoring/disulfides/DisulfideAtomIndices.fwd.hh>

// Project Headers
#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>

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

#include <utility/vector1_bool.hh>


namespace core {
namespace scoring {
namespace disulfides {

/// @brief This class is used by the *DisulfideEnergyContainer and the *DisulfidePotential
/// classes to rapidly index into a residue that's known to form a disulfide.  For the sake
/// of computing derivatives, there are only three atoms that need to be readily available:
/// CA, CB, and the atom which makes the disulfide bond, either SG or CEN.
/// The DisulfideEnergyContainer is responsible for keeping the indices in one of these objects
/// up-to-date with the residue it is meant to shadow.
class DisulfideAtomIndices
{

public:
  DisulfideAtomIndices( conformation::Residue const & res );

  bool atom_gets_derivatives( Size atom_index ) const;
  DisulfideDerivativeAtom derivative_atom( Size atom_index ) const;

  Size c_alpha_index() const { return c_alpha_index_; }
  Size c_beta_index()  const { return c_beta_index_;  }
    ///@brief The atom which participates in the disulfide bond
    /// SG for fullatom or CEN for centroid
  Size disulf_atom_index() const { return disulf_atom_index_; }

private:
  Size c_alpha_index_;
  Size c_beta_index_;
  Size disulf_atom_index_;

  utility::vector1< DisulfideDerivativeAtom > derivative_atom_types_;
};

}
}
}

#endif