ResidueCoordinateChangeList.hh

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/// @file   core/kinematics/ResidueCoordinateChangeList.fwd.hh
/// @brief  AtomTree/Conformation communication vector class forward declaration
/// @author Andrew Leaver-Fay


#ifndef INCLUDED_core_kinematics_ResidueCoordinateChangeList_hh
#define INCLUDED_core_kinematics_ResidueCoordinateChangeList_hh

// Unit headers
#include <core/kinematics/ResidueCoordinateChangeList.fwd.hh>

// Package headers
#include <core/id/AtomID.fwd.hh>

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


namespace core {
namespace kinematics {

/// @brief The AtomTree is responsible for informing the conformation
/// of which residues have had either internal (DOF) or external
/// (xyz) coordinate changes so that the Conformation may shuttle
/// O(k) -- output sensitive -- data from the AtomTree to the
/// Residue objects it manages.
class ResidueCoordinateChangeList : public utility::pointer::ReferenceCount
{
public:
  ResidueCoordinateChangeList();

  virtual ~ResidueCoordinateChangeList();

  ResidueCoordinateChangeList const &
  operator = ( ResidueCoordinateChangeList const & rhs );

  /// @brief Set the number of residues in the conformation being tracked.
  void
  total_residue( Size total_residue );

  /// @brief Return the number of
  Size
  total_residue() const {
    return total_residue_;
  }

  /// @brief Is the list of the changed residues empty?
  bool
  empty() const;

  /// @brief Reset the list of those residues that have moved.  O(k).
  void
  clear();

  /// @brief Mark a residue as having changed by passing in an AtomId for one atom
  /// in that residue
  void
  mark_residue_moved( id::AtomID atid );

  /// @brief Mark a residue as having changed by passing in the index of that residue.
  void
  mark_residue_moved( Size resid );

  /// @brief returns an iterator to the beginning of the (unordered) list of
  /// residues that have moved.
  ResidueListIterator
  residues_moved_begin() const;

  /// @brief returns an iterator to the end of the (unordered) list of
  /// residues that have moved.
  ResidueListIterator
  residues_moved_end() const;

private:
  /// @brief O(N) -- used in assert statements in debug mode
  bool
  no_residues_with_nonzero_change_id() const;

private:
  ResidueIndexList changed_residues_;

  /// @brief The reverse mapping from residue index to its position in the
  /// list of residues that have changed.  Size total_residue_
  utility::vector1< Size > residue_change_id_;

  Size total_residue_;

};



} // namespace kinematics
} // namespace core


#endif // INCLUDED_core_kinematics_ResidueCoordinateChangeList_HH