SymmetricRotamerSet_.hh

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// vi: set ts=2 noet:
//
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/// @file   core/pack/rotamer_set/symmetry/SymmetricRotamerSet_.hh
/// @brief  rotamer set implementation class for symmetric packing
/// @author Ingemar Andre


#ifndef INCLUDED_core_pack_rotamer_set_symmetry_SymmetricRotamerSet__hh
#define INCLUDED_core_pack_rotamer_set_symmetry_SymmetricRotamerSet__hh

//Unit headers
#include <core/pack/rotamer_set/symmetry/SymmetricRotamerSet_.fwd.hh>

//Package headers
#include <core/pack/rotamer_set/RotamerSet_.hh>
#include <core/pack/rotamer_set/BumpSelector.hh>

//Project headers
#include <core/conformation/Residue.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/pack/dunbrack/RotamerLibrary.fwd.hh>
// AUTO-REMOVED #include <core/scoring/trie/RotamerTrieBase.hh>
#include <core/scoring/EnergyMap.fwd.hh>
// AUTO-REMOVED #include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>

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

#include <core/conformation/symmetry/SymmetricConformation.fwd.hh>
#include <core/kinematics/Jump.hh>
#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace rotamer_set {
namespace symmetry {

/// @brief Container for a set of rotamers for use in packing.
/// Rotamers are sorted into groups of the same residue type.
/// Offsets into these rotamer groups are maintained by this class, as is
/// information concerning the "original rotamer" -- the rotamer
/// present on the input pose before packing began.
/// symmetrical version of RotamerSet_
class SymmetricRotamerSet_ : public RotamerSet_
{
public:
  typedef conformation::symmetry::SymmetricConformation SymmetricConformation;
  typedef conformation::symmetry::SymmetryInfoCOP SymmetryInfoCOP;

public:
  SymmetricRotamerSet_();
  virtual ~SymmetricRotamerSet_();

  /// @brief Computes the packers "one body energies" for the set of rotamers.
  virtual
  void
  compute_one_body_energies(
    pose::Pose const & pose,
    scoring::ScoreFunction const & scorefxn,
    task::PackerTask const & task,
    graph::GraphCOP packer_neighbor_graph,
    utility::vector1< core::PackerEnergy > & energies ) const;

  void
  PackerEnergyMultiply(
    utility::vector1< core::PackerEnergy > & energies,
    core::Size factor ) const;

  void
  PackerEnergyAdd(
    utility::vector1< core::PackerEnergy > & energies,
    utility::vector1< core::PackerEnergy > const & add ) const;

  void
  PackerEnergySubtract(
    utility::vector1< core::PackerEnergy > & energies,
    utility::vector1< core::PackerEnergy > const & subtract ) const;

  RotamerSetOP
  orient_rotamer_set_to_symmetric_partner(
    pose::Pose const & pose,
    conformation::ResidueOP residue_in,
    int const & sympos,
    RotamerSetOP rotset_in
  ) const;

};

} // namespace symmetry
} // namespace rotamer_set
} // namespace pack
} // namespace core


#endif // INCLUDED_core_pack_RotamerSet_RotamerSet__HH