CoarseSingleResidueLibrary.hh

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//
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/// @file   core/scoring/dunbrack/CoarseSingleResidueLibrary.hh
/// @brief
/// @author Andrew Leaver-Fay


#ifndef INCLUDED_core_pack_dunbrack_CoarseSingleResidueLibrary_hh
#define INCLUDED_core_pack_dunbrack_CoarseSingleResidueLibrary_hh

// Unit headers
#include <core/pack/dunbrack/CoarseSingleResidueLibrary.fwd.hh>

// Package headers
#include <core/pack/dunbrack/CoarseRotamer.fwd.hh>
#include <core/pack/dunbrack/RotamerLibrary.hh>

// ObjexxFCL headers
#include <ObjexxFCL/FArray2D.hh>

namespace core {
namespace pack {
namespace dunbrack {


class CoarseSingleResidueLibrary : public SingleResidueRotamerLibrary
{
public:

  CoarseSingleResidueLibrary();

  virtual ~CoarseSingleResidueLibrary();

  /// @brief Adheres to the contract from SingleLigandRotamerLibrary
  virtual
  Real
  rotamer_energy_deriv(
    conformation::Residue const & rsd,
    RotamerLibraryScratchSpace & scratch
  ) const;

  /// @brief Adheres to the contract from SingleLigandRotamerLibrary
  virtual
  Real
  rotamer_energy(
    conformation::Residue const & rsd,
    RotamerLibraryScratchSpace & scratch
  ) const;

  /// @brief Adheres to the contract from SingleLigandRotamerLibrary
  virtual
  Real
  best_rotamer_energy(
    conformation::Residue const & rsd,
    bool curr_rotamer_only,
    RotamerLibraryScratchSpace & scratch
  ) const;

  /// @brief Adheres to the contract from SingleLigandRotamerLibrary
  virtual
  void
  fill_rotamer_vector(
    pose::Pose const & pose,
    scoring::ScoreFunction const & scorefxn,
    pack::task::PackerTask const & task,
    graph::GraphCOP packer_neighbor_graph,
    chemical::ResidueTypeCOP concrete_residue,
    conformation::Residue const& existing_residue,
    utility::vector1< utility::vector1< Real > > const & extra_chi_steps,
    bool buried,
    RotamerVector & rotamers
  ) const;

  /// @brief Adheres to the contract from SingleLigandRotamerLibrary
  virtual
  SingleResidueRotamerLibraryOP
  coarsify(coarse::Translator const &map) const;

  /// @brief Adheres to the contract from SingleLigandRotamerLibrary
  virtual
  void
  write_to_file( utility::io::ozstream &out ) const;


  void
  add_set( Size const phi_bin, Size const psi_bin, CoarseRotamerSetOP rotamers );

private:

  ObjexxFCL::FArray2D< CoarseRotamerSetOP > rotamers_;

}; // CoarseSingleResidueLibrary


} // namespace dunbrack
} // namespace scoring
} // namespace core

#endif // INCLUDED_core_pack_dunbrack_CoarseSingleResidueLibrary_HH