RigidBodyMotionMover.hh

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//
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/// @file protocols/rigid/RigidBodyMotionMover.hh
/// @author Christopher Miles (cmiles@uw.edu)

#ifndef INCLUDED_PROTOCOLS_RIGID_RIGIDBODYMOTIONMOVER_HH
#define INCLUDED_PROTOCOLS_RIGID_RIGIDBODYMOTIONMOVER_HH

// Unit header
#include <protocols/rigid/RigidBodyMotionMover.fwd.hh>

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

// Project headers
#include <core/kinematics/FoldTree.hh>
#include <core/pose/Pose.fwd.hh>
#include <protocols/loops/Loops.hh>

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

//Auto Headers
#include <utility/vector1.hh>
namespace protocols {
namespace rigid {

class RigidBodyMotionMover : public moves::Mover {
 public:
  explicit RigidBodyMotionMover(const core::kinematics::FoldTree& tree);

  /// @brief Randomly selects a chunk and perturbs its rigid body transformation
  void apply(core::pose::Pose& pose);

  /// @brief Returns the magnitude of translation
  double magnitude_translation() const;

  /// @brief Returns the magnitude of rotation
  double magnitude_rotation() const;

  /// @brief Returns the strength of the chainbreak bias
  double chainbreak_bias() const;

  /// @brief Returns the input fold tree
  const core::kinematics::FoldTree& fold_tree() const;

  /// @brief Updates the magnitude of translation
  void set_magnitude_translation(double mag_trans);

  /// @brief Updates the magnitude of rotation
  void set_magnitude_rotation(double mag_rot);

  /// @brief Updates the strength of the chainbreak bias
  void set_chainbreak_bias(double cb_bias);

  /// @brief Updates the input fold tree and regenerates chunks
  void set_fold_tree(const core::kinematics::FoldTree& tree);

  /// @brief Returns the name of this mover
  std::string get_name() const;

 private:
  /// @brief Derives chunk definitions from input fold tree
  void update_chunks();

  /// @brief Having selected chunk i, compute the chainbreak-biased translation vector
  void compute_bias(unsigned i, const core::pose::Pose& pose, numeric::xyzVector<double>* cb_deltas) const;

  /// @brief Input fold tree
  core::kinematics::FoldTree tree_;

  /// @brief Chunks derived from input fold tree. Stored in increasing order of start position.
  protocols::loops::Loops chunks_;

  /// @brief Magnitude of rotation. Unless otherwise specified, equal to -rigid:rotation.
  double mag_rot_;

  /// @brief Magnitude of translation. Unless otherwise specified, equal to -rigid:translation.
  double mag_trans_;

  /// @brief Value on [0..1] that controls the strength of the chainbreak bias in translation moves
  double cb_bias_;
};

}  // namespace rigid
}  // namespace protocols

#endif  // PROTOCOLS_RIGID_RIGID_BODY_MOTION_MOVER_HH_