ShearMinCCDTrial.hh

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/// @file protocols/loops/loop_mover/refine/ShearMinCCDTrial.hh
/// @brief Concrete class derived from LoopRefineInnerCycle to implement the CCD min trial flavor of inner cycle refinement.  
/// @detailed
///
/// @author Michael Pacella (mpacella88@gmail.com)


#ifndef INCLUDED_protocols_loops_loop_mover_refine_ShearMinCCDTrial_HH
#define INCLUDED_protocols_loops_loop_mover_refine_ShearMinCCDTrial_HH

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

// Package headers
#include <protocols/loops/loop_mover/LoopMover.fwd.hh>

// Project headers
//#include <core/pack/task/TaskFactory.fwd.hh>
//#include <core/scoring/ScoreFunction.fwd.hh>
//#include <protocols/moves/MonteCarlo.fwd.hh>
#include <core/optimization/MinimizerOptions.fwd.hh>
#include <core/optimization/AtomTreeMinimizer.fwd.hh>


// Utility headers
#include <utility/vector1.fwd.hh>

// C++ headers
#include <iostream>

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

class ShearMinCCDTrial: public LoopRefineInnerCycle {
public: // boiler plate / virtuals
  // default constructor
  ShearMinCCDTrial();
  
  // constructor with arguments
  ShearMinCCDTrial(
    LoopMover_Refine_CCDAP loop_mover,
    moves::MonteCarloOP mc,
    core::scoring::ScoreFunctionOP scorefxn,
    core::pack::task::TaskFactoryOP tf
    );

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

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

  // destructor
  ~ShearMinCCDTrial();
  
  virtual void apply( Pose & pose );
  virtual std::string get_name() 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;
  
  // clone and fresh instance
  virtual moves::MoverOP clone() const;
  
  virtual moves::MoverOP fresh_instance() const;

public: // printing methods
  virtual void show( std::ostream & out=std::cout );
  friend std::ostream & operator<<(std::ostream& out, ShearMinCCDTrial const & loop_refine_shear_CCD_min_trial_inner_cycle );

public: // class-specific public methods

private: // methods
  void setup_objects( Pose const & pose );
  void init();
  void init_for_equal_operator_and_copy_constructor( ShearMinCCDTrial & lhs, ShearMinCCDTrial const & rhs);
  void init_options();
  core::optimization::AtomTreeMinimizerOP minimizer( core::pose::Pose const & pose ) const;
  
private: //data
  Size nmoves_; 
  core::optimization::MinimizerOptionsOP min_options_;
  mutable core::optimization::AtomTreeMinimizerOP minimizer_;

}; // class ShearMinCCDTrial

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

#endif // INCLUDED_protocols_loops_loop_mover_refine_ShearMinCCDTrial_HH