SmallMinCCDTrial.hh

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// vi: set ts=2 noet:
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/// @file protocols/loops/loop_mover/refine/SmallMinCCDTrial.hh
/// @brief Perform a small move followed CCD closure, packing and minimization
/// @detailed
///
/// @author Brian D. Weitzner ( brian.weitzner@gmail.com )


#ifndef INCLUDED_protocols_loops_loop_mover_refine_SmallMinCCDTrial_HH
#define INCLUDED_protocols_loops_loop_mover_refine_SmallMinCCDTrial_HH

// Unit headers
#include <protocols/loops/loop_mover/refine/SmallMinCCDTrial.fwd.hh>
#include <protocols/loops/loop_mover/refine/LoopRefineInnerCycle.hh>

// Package headers

// Project headers
#include <core/optimization/AtomTreeMinimizer.fwd.hh>
#include <core/optimization/MinimizerOptions.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>

// Utility headers

// C++ headers
#include <iostream>

namespace protocols {
namespace loops {
namespace loop_mover {
namespace refine {

class SmallMinCCDTrial : public LoopRefineInnerCycle {
public: // boiler plate / virtuals
  // default constructor
  SmallMinCCDTrial();

  // copy constructor
  SmallMinCCDTrial( SmallMinCCDTrial const & rhs );

  // assignment operator
  SmallMinCCDTrial & operator=( SmallMinCCDTrial const & rhs );

  // destructor
  virtual ~SmallMinCCDTrial();

  // constructor with arguments
  SmallMinCCDTrial(
    LoopMover_Refine_CCDAP loop_mover,
    moves::MonteCarloOP mc,
    core::scoring::ScoreFunctionOP scorefxn,
    core::pack::task::TaskFactoryOP tf
  );

  virtual void apply( Pose & );
  virtual std::string get_name() const;

  virtual protocols::moves::MoverOP clone() const;
  virtual protocols::moves::MoverOP fresh_instance() const;

  ///@brief This mover retains state such that a fresh version is needed if the input Pose is about to change
  virtual bool reinitialize_for_new_input() const;

  /// @brief Associates relevant options with the LoopRefineInnerCycle class
  static void register_options();
  
public: // printing methods
  virtual void show( std::ostream & out=std::cout );
  friend std::ostream & operator<<(std::ostream& out, SmallMinCCDTrial const & small_min_ccd_trial );

public: // class-specific public methods
  core::Size number_of_moves() const;
  void set_number_of_moves( core::Size nmoves );

  core::optimization::MinimizerOptionsOP minimizer_options() const;
  void set_minimizer_options( core::optimization::MinimizerOptionsOP minimizer_options );
  
private: // methods
  void setup_objects( Pose const & pose );
  void init();
  void init_for_equal_operator_and_copy_constructor( SmallMinCCDTrial & lhs, SmallMinCCDTrial const & rhs);
  void init_options();

  core::optimization::AtomTreeMinimizerOP minimizer( core::pose::Pose const & pose ) const;

private: // data
  core::Size nmoves_;
  core::optimization::MinimizerOptionsOP minimizer_options_;
  mutable core::optimization::AtomTreeMinimizerOP minimizer_;

private: // Excessive debugging output
  void debug_zero( Pose & pose );
  void debug_one( Pose & pose );
  void debug_two( Pose & pose );
  void debug_three( Pose & pose );
  void debug_four( Pose & pose );
  void debug_five( Pose & pose );

}; // class SmallMinCCDTrial

} // namespace refine
} // namespace loop_mover
} // namespace loops
} // namespace protocols

#endif // INCLUDED_protocols_loops_loop_mover_refine_SmallMinCCDTrial_HH