StepWiseResidueSampler.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 SWA_ResidueSampler.hh
/// @brief
/// @detailed
///
/// @author Rhiju Das


#ifndef INCLUDED_protocols_swa_StepWiseResidueSampler_hh
#define INCLUDED_protocols_swa_StepWiseResidueSampler_hh

#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/io/silent/SilentFileData.fwd.hh>
#include <utility/vector1.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/simple_moves/GreenPacker.fwd.hh>
#include <protocols/swa/MainChainTorsionSet.hh> // should make a .fwd.hh probably
#include <string>
#include <map>

//Auto Headers


namespace protocols {
namespace swa {

//  typedef std::map< std::string, core::pose::PoseOP > PoseList;

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

  //constructor!
  StepWiseResidueSampler(
    utility::vector1< Size > const & moving_residues,
    utility::vector1< MainChainTorsionSetList > const & main_chain_torsion_set_lists );

  //destructor -- necessary?
  ~StepWiseResidueSampler();

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

  virtual std::string get_name() const;

  void
  set_silent_file( std::string const & setting );

  void
  set_scorefxn( core::scoring::ScoreFunctionOP const & scorefxn );

  core::io::silent::SilentFileDataOP & silent_file_data();

private:

  void
  sample_residues( core::pose::Pose & pose );

  void
  quick_output(
    core::pose::Pose & pose,
    std::string const & tag  );

  void
  initialize_moving_residues_including_junction( Size const & nres );

  void
  initialize_green_packer( core::Size const & nres );

private:

  utility::vector1< Size > const moving_residues_;
  utility::vector1< MainChainTorsionSetList > const main_chain_torsion_set_lists_;
  //    PoseList pose_list_;
  core::scoring::ScoreFunctionOP scorefxn_;
  protocols::simple_moves::GreenPackerOP green_packer_;
  std::string silent_file_;

  core::io::silent::SilentFileDataOP sfd_;

};

} //swa
} // protocols

#endif