FlexbbRotamerSet.hh

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//
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/// @file   protocols/flexpack/rotamer_set/FlexbbRotamerSet.hh
/// @brief  Declaration for a class to hold rotamers for a single backbone conformation in
///  a flexible packing run
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com), Florian Richter (floric@u.washington.edu), sep 08

#ifndef INCLUDED_protocols_flexpack_rotamer_set_FlexbbRotamerSet_hh
#define INCLUDED_protocols_flexpack_rotamer_set_FlexbbRotamerSet_hh

//Unit headers
#include <protocols/flexpack/rotamer_set/FlexbbRotamerSet.fwd.hh>

#include <core/pack/rotamer_set/RotamerSet_.hh>

#include <protocols/flexpack/rotamer_set/FlexbbRotamerSets.fwd.hh>

#include <utility/vector1.hh>


// Package Headers

namespace protocols {
namespace flexpack {
namespace rotamer_set {

class FlexbbRotamerSet : public core::pack::rotamer_set::RotamerSet_
{

public:
  typedef core::pack::rotamer_set::RotamerSet_ parent;

  FlexbbRotamerSet();
  virtual ~FlexbbRotamerSet();

  void
  set_owner( FlexbbRotamerSetsCAP owner );

  /// @brief  Build rotamers that depend on positions of rotamers built in a previous pass
  /// This function won't work...
  virtual
  void build_dependent_rotamers(
    core::pack::rotamer_set::RotamerSets const & rotamer_sets,
    core::pose::Pose const & pose,
    core::scoring::ScoreFunction const & scorefxn,
    core::pack::task::PackerTask const & task,
    core::graph::GraphCOP packer_neighbor_graph
  );

  void
  set_existing_residue( core::conformation::ResidueCOP residue );

  //core::conformation::Residue const &
  //existing_residue() const;


protected:

  /// @brief Creates a set of rotamers for a particular residue type
  /// (the concrete residue type) while relying on the rotamer-
  /// building instructions within the PackerTask.
  /// Use the residue in the input pose at position resid_ as the existing residue.
  virtual
  void build_rotamers_for_concrete_virt(
    core::pose::Pose const & pose,
    core::scoring::ScoreFunction const & scorefxn,
    core::pack::task::PackerTask const & task,
    core::chemical::ResidueTypeCOP concrete_residue,
    core::graph::GraphCOP packer_neighbor_graph,
    bool use_neighbor_context = true
  );

  /// @brief Computes the "bump energy" of a rotamer: the bump energy is the
  /// sum of rotamer's interactions with 1) the backbone-and-side chains of
  /// neighboring residues that are held fixed during this repacking optimization
  /// and 2) the backbones of neighboring residues that are changable during this
  /// repacking optimization.
  virtual
  core::PackerEnergy
  bump_check(
    core::conformation::ResidueCOP rotamer,
    core::scoring::ScoreFunction const & sf,
    core::pose::Pose const & pose,
    core::pack::task::PackerTask const & task,
    core::graph::GraphCOP packer_neighbor_graph
  ) const;

private:
  ResidueCOP existing_residue_;
  FlexbbRotamerSetsCAP owner_;

};


}
}
}

#endif