SaneMinMover.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file protocols/simple_moves/SaneMinMover.hh
/// @brief
/// @author James Thompson

#ifndef INCLUDED_protocols_simple_moves_SaneMinMover_hh
#define INCLUDED_protocols_simple_moves_SaneMinMover_hh

#include <protocols/simple_moves/SaneMinMover.fwd.hh>

#include <protocols/moves/Mover.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/optimization/MinimizerOptions.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/types.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_moves {

///////////////////////////////////////////////////////////////////////////
// @brief A protocols::moves::Mover that minimizes a Pose to a local energy minimum by
/// performing energy minimization of a ScoreFunction over the allowable degrees
/// of freedom, defined by a MoveMap. Unlike the classic MinMover, the only
/// method for setting Minimization options is via the MinimizerOptions class.
class SaneMinMover : public protocols::moves::Mover {

public:
  SaneMinMover();
  SaneMinMover(std::string const & name);
  SaneMinMover(
    core::kinematics::MoveMapOP movemap_in,
    core::scoring::ScoreFunctionOP scorefxn_in,
    core::optimization::MinimizerOptionsOP min_options_in,
    bool cartesian = false
  );

  virtual ~SaneMinMover();
  virtual protocols::moves::MoverOP clone() const;

  // getters
  bool cartesian() const;
  core::kinematics::MoveMapOP move_map() const;
  core::scoring::ScoreFunctionOP score_function() const;
  core::optimization::MinimizerOptionsOP min_options() const;

  /// @brief Minimizes the DOFs of pose specified in the MoveMap
  virtual void apply( core::pose::Pose & pose );

  virtual std::string get_name() const;

private:
  // set reasonable defaults for scorefxn_, movemap_ and min_options_
  void set_defaults_();

  bool cartesian_;
  core::kinematics::MoveMapOP movemap_;
  core::scoring::ScoreFunctionOP scorefxn_;
  core::optimization::MinimizerOptionsOP min_options_;
};

} // moves
} // protocols

#endif