RNA_SWA_MonteCarloMover.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file RNA_SWA_MonteCarloMover.hh
/// @brief
/// @detailed
///
/// @author Rhiju Das


#ifndef INCLUDED_protocols_swa_monte_carlo_RNA_SWA_MonteCarloMover_hh
#define INCLUDED_protocols_swa_monte_carlo_RNA_SWA_MonteCarloMover_hh

#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/swa/monte_carlo/RNA_SWA_MonteCarloMover.fwd.hh>
#include <protocols/swa/monte_carlo/RNA_AddOrDeleteMover.fwd.hh>
#include <protocols/swa/monte_carlo/RNA_TorsionMover.fwd.hh>
#include <protocols/swa/monte_carlo/RNA_O2StarMover.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/io/silent/SilentFileData.fwd.hh>
#include <protocols/swa/monte_carlo/types.hh>


namespace protocols {
namespace swa {
namespace monte_carlo {

/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
class RNA_SWA_MonteCarloMover: public protocols::moves::Mover {
public:


RNA_SWA_MonteCarloMover(  RNA_AddOrDeleteMoverOP rna_add_or_delete_mover,
                          RNA_TorsionMoverOP     rna_torsion_mover,
                          RNA_O2StarMoverOP      rna_o2star_mover,
                          core::scoring::ScoreFunctionOP scorefxn );

  //destructor -- necessary? -- YES destructors are necessary.
  ~RNA_SWA_MonteCarloMover();

  // Undefinded, commenting out to fix PyRosetta build  void apply( core::pose::Pose & pose, Size const res_to_delete, protocols::swa::monte_carlo::MovingResidueCase const moving_residue_case  );

  /// @brief Apply the minimizer to one pose
  virtual void apply( core::pose::Pose & pose_to_visualize );
  virtual std::string get_name() const;

  void set_kT( core::Real const & setting ){ kT_ = setting; }

  void set_sample_range_small( core::Real const setting ){ sample_range_small_ = setting; }

  void set_sample_range_large( core::Real const setting ){ sample_range_large_ = setting; }

  void set_num_cycles( Size const setting ){ num_cycles_ = setting; }

  void set_output_period( Size const setting ){ output_period_ = setting; }

  void set_do_add_delete( bool const setting ){ do_add_delete_ = setting; }

  void set_silent_file( std::string const setting ){ silent_file_ = setting; }

private:

  void
  initialize_next_suite_atoms();

  void
  output_silent_file( core::pose::Pose & pose, Size const count );

private:

  RNA_AddOrDeleteMoverOP rna_add_or_delete_mover_;
  RNA_TorsionMoverOP rna_torsion_mover_;
  RNA_O2StarMoverOP rna_o2star_mover_;

  core::scoring::ScoreFunctionOP scorefxn_;

  Size num_cycles_, output_period_;
  core::Real sample_range_small_, sample_range_large_, kT_;

  bool do_add_delete_;
  std::string silent_file_;
  core::io::silent::SilentFileDataOP silent_file_data_;

  utility::vector1< std::string > next_suite_atoms_;

};

} // monte_carlo
} // swa
} // protocols

#endif