HelixRotate.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file protocols/moves/HelixRotate.hh
/// @author Christopher Miles (cmiles@uw.edu)

#ifndef INCLUDED_protocols_nonlocal_HelixRotate_HH
#define INCLUDED_protocols_nonlocal_HelixRotate_HH

// Unit header
#include <protocols/nonlocal/HelixRotate.fwd.hh>

// C/C++ headers
#include <string>

// Utility headers
// AUTO-REMOVED #include <numeric/xyzVector.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <protocols/loops/Loop.hh>
// AUTO-REMOVED #include <protocols/loops/Loops.hh>

// Package headers
#include <protocols/moves/Mover.hh>

//Auto Headers
#include <protocols/loops/Loops.fwd.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace nonlocal {

/// @class A simple protocol for rotating a contiguous stretch of residues along the
/// axis defined by its first and last residues. Makes no assumptions about the
/// kinematics of the system.
///
/// TODO(cmiles) Improved handling of kinked helices
class HelixRotate : public moves::Mover {
public:
  HelixRotate();
  HelixRotate(const protocols::loops::Loop& helix, double degrees);

  /// @brief Rotates the helix by the specified number of degrees
  void apply(core::pose::Pose& pose);

  /// @brief Returns the protocol's name
  std::string get_name() const;

  /// @brief Creates a new instance with the copy constructor
  moves::MoverOP clone() const;

  /// @brief Creates a new instance with the default constructor
  moves::MoverOP fresh_instance() const;

  /// @brief Returns the helix to be modified
  const protocols::loops::Loop& get_helix() const;

  /// @brief Returns the number of degrees to rotate the helix
  double get_degrees() const;

  /// @brief Updates the helix to be modified
  void set_helix(const protocols::loops::Loop& helix);

  /// @brief Updates the number of degrees to rotate the helix
  void set_degrees(double degrees);

private:
  /// @brief Shared initialization routine
  void initialize(const protocols::loops::Loop& helix, double degrees);

  /// @brief Returns true if this instance is valid and fully configured
  bool is_valid() const;

  /// @brief Partitions the structure such that the helix to be rotated belongs
  /// to its own chunk, which will be subsequently connected to the star fold
  /// tree by its own jump
  void decompose_structure(unsigned num_residues, protocols::loops::Loops* chunks) const;

  /// @brief Searches chunks for the member representing the helix, returning its index
  unsigned jump_containing_helix(const protocols::loops::Loops& chunks) const;

  /// @brief Computes rotational parameters-- axis and point
  void get_rotation_parameters(
    const core::pose::Pose& pose,
    numeric::xyzVector<double>* axis,
    numeric::xyzVector<double>* point) const;

  /// @brief Stretch of contiguous residues representing the helix to be rotated
  protocols::loops::Loop helix_;

  /// @brief Number of degrees to rotate the helix
  double degrees_;
};

}  // namespace nonlocal
}  // namespace protocols

#endif