BackboneTorsionSampler.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
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/// @file   BackboneTorsionSampler.hh
///
/// @brief
/// @author Yifan Song

#ifndef INCLUDED_protocols_hybridization_BackboneTorsionSampler_hh
#define INCLUDED_protocols_hybridization_BackboneTorsionSampler_hh

// Unit Headers
//#include <protocols/hybridization/BackboneTorsionSampler.fwd.hh>

// Package Headers

// Project Headers
#include <core/types.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/task/operation/TaskOperation.fwd.hh>
#include <protocols/toolbox/task_operations/InterfaceTaskOperation.fwd.hh>

#include <core/optimization/AtomTreeMinimizer.hh>
#include <core/optimization/CartesianMinimizer.hh>
#include <protocols/simple_moves/PackRotamersMover.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/optimization/MinimizerOptions.fwd.hh>

#include <core/pose/Pose.fwd.hh>

#include <core/scoring/ScoreFunction.hh>

#include <protocols/moves/Mover.hh>

#include <utility/tag/Tag.fwd.hh>


// Utility Headers
#include <utility/vector1.hh>

// Numeric Headers

// ObjexxFCL Headers

// C++ headers

namespace protocols {
namespace hybridization {

class BackboneTorsionSampler: public protocols::moves::Mover
{
public:
  /// @brief
  ///  empty constructor fills values with the expected defaults
  BackboneTorsionSampler();

  //destructor
  ~BackboneTorsionSampler();

  void init();

  inline void set_scorefunction(core::scoring::ScoreFunctionOP const scorefxn) { scorefxn_ = scorefxn; }

  void local_perturb(core::pose::Pose pose, core::Real max_delta_torsion);

  void perturb(core::pose::Pose & pose,
    core::Size level,
    core::Real max_delta_torsion,
    core::Size local,
    bool rama_biased,
    bool repack,
    bool minimize);

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

  void task_factory( core::pack::task::TaskFactoryCOP tf );

  void
  parse_my_tag(
    TagCOP tag,
    basic::datacache::DataMap & datamap,
    Filters_map const & filters,
    moves::Movers_map const & movers,
    Pose const & pose
  );

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

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

  std::string get_name() const;


private:
  core::scoring::ScoreFunctionOP scorefxn_;
  core::Real increase_cycles_;
  core::Real temperature_;
  bool recover_low_;
  core::Size local_;
  bool dump_snapshots_;
  std::string snapshot_prefix_;
  core::Size snapshot_interval_;

  core::Size n_nested_;
  core::Size perturbed_res_;
  utility::vector1< core::Size > residue_list_;
  protocols::simple_moves::PackRotamersMoverOP pack_full_repack_;
  core::optimization::AtomTreeMinimizerOP minimizer_;
  //core::optimization::CartesianMinimizerOP minimizer_;

  core::pose::PoseOP native_;

  //AtomTreeMinimizerOP minimizer_;
  core::optimization::MinimizerOptionsOP options_;
  core::kinematics::MoveMap mm_;

  core::pack::task::TaskFactoryCOP task_factory_;
};
} // hybridization
} // protocols

#endif