AlignPoseToInvrotTreeMover.hh

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// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   protocols/toolbox/match_enzdes_util/AlignPoseToInvrotTreeMover.hh
/// @brief  small class to setup an invrot tree in an existing pose
/// @author Florian Richter, flosopher@gmail.com, march 2012

#ifndef INCLUDED_protocols_toolbox_match_enzdes_util_AlignPoseToInvrotTreeMover_hh
#define INCLUDED_protocols_toolbox_match_enzdes_util_AlignPoseToInvrotTreeMover_hh

// Unit headers
#include <protocols/toolbox/match_enzdes_util/AlignPoseToInvrotTreeMover.fwd.hh>
#include <protocols/moves/Mover.hh>

// package headers
#include <protocols/toolbox/match_enzdes_util/AllowedSeqposForGeomCst.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/InvrotTree.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/InvrotTreeNodeBase.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/EnzConstraintIO.fwd.hh>

// Project headers
#include <core/conformation/Residue.fwd.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
//#include <core/scoring/constraints/Constraint.fwd.hh>

// Utility headers
//#include <utility/pointer/ReferenceCount.hh>

// C++ headers

//#include <utility/vector1.fwd.hh>


namespace protocols {
namespace toolbox {
namespace match_enzdes_util {


/// @brief small mover that takes an invrot tree
class AlignPoseToInvrotTreeMover : public protocols::moves::Mover {

public:
  typedef core::Size Size;

  /// @brief the invrot tree and the seqpos object
  /// that are being passed in need to be initialized
  AlignPoseToInvrotTreeMover(
    InvrotTreeCOP invrot_tree,
    AllowedSeqposForGeomCstCOP seqpos
  );

  ~AlignPoseToInvrotTreeMover();

  virtual
  std::string
  get_name() const;

  virtual
  void
  apply( core::pose::Pose & pose );

  void
  set_add_target_to_pose( bool const setting );

  void
  set_geomcst_for_superposition_from_enz_io(
    EnzConstraintIOCOP enzcst_io );

  /// @brief sets up a foldtree such that
  /// the anchor residue doesn't move,
  /// i.e. a backward edge from anchor to 1
  /// and a forward edge from anchor to seqpos
  /// also need to setup the jumps at anchor res
  void
  setup_foldtree_around_anchor_invrot(
    core::pose::Pose & pose,
    Size const anchor_seqpos,
    Size const first_target_seqpos ) const;

  /// @brief silly helper function to get the equivalent
  /// of a certain residue in a new residue type set
  /// note if the passed in residue is already of the
  /// required residue type set, nothing changes, just
  /// passes back input pointer
  core::conformation::ResidueCOP
  switch_residue_type_set(
    core::conformation::ResidueCOP residue,
    std::string const desired_restype_set_name
  ) const;

private:

  bool add_target_to_pose_; //this variable decides whether the target residues are added or not
  InvrotTreeCOP invrot_tree_;
  AllowedSeqposForGeomCstCOP seqpos_;
  utility::vector1< InvrotCollectorCOP > all_invrots_;

  //the geomcsts for which rotamers the pose can be superimposed on
  utility::vector1< core::Size > geomcsts_for_superposition_;

};


}
}
}

#endif