CentroidRelaxMover.hh

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//     rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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//     Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about
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/// @file CentroidRelaxMover.hh
/// @brief <add a description of the class>
/// @author Robin A Thottungal (rathottungal@gmail.com)

#ifndef INCLUDED_protocols_surface_docking_CentroidRelaxMover_hh
#define INCLUDED_protocols_surface_docking_CentroidRelaxMover_hh

// Unit Headers
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/moves/Mover.hh>
// Package headers

#include <protocols/moves/MoverStatus.hh>

// Project headers
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <protocols/simple_moves/MinMover.fwd.hh>
#include <protocols/simple_moves/BackboneMover.fwd.hh>
#include <protocols/moves/TrialMover.hh>
#include <protocols/moves/MonteCarlo.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/MoverContainer.fwd.hh>
#include <protocols/surface_docking/CentroidRelaxMover.fwd.hh>
#include <core/types.hh>

#include <protocols/moves/DataMap.fwd.hh>
// ObjexxFCL Headers

// Utility Headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.fwd.hh>

// C++ Headers
#include <string>
#include <map>
#include <list>

//Auto Headers
#include <sstream>

//@Robin Added
#include <utility/vector1_bool.hh>

namespace protocols {
namespace surface_docking {

class CentroidRelaxMover : public moves::Mover {

public:

  CentroidRelaxMover();

  //destructor
  ~CentroidRelaxMover();

  /// virtual functions that get overloaded or
  //                           called from the inheriting classes
  void apply( core::pose::Pose & );

  virtual std::string get_name() const;

  //virtual void setup_list( core::pose::Pose & ) = 0;

  //virtual void set_angles( core::Real ) = 0;

  //virtual bool make_move( core::pose::Pose & ) = 0;

  void set_nmoves(const core::Size);

  void setup_defaults();

  // Undefined, commenting out to fix PyRosetta build   void setup_shearTrialMover();

  // Undefined, commenting out to fix PyRosetta build  void setup_smallTrialMover();

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

  void setupMovers();

  void init_from_options();

private:
     //options
  bool benchmark_;
  //members for smallTrialMove
  //MoverMap Settings
  core::Real temperature_; //controls bias w/which uphill moves are accepted
  core::Size nmoves_; // number of positions at which to make moves
  std::map< char, core::Real > angle_max_; // max allowed angle-change
                          // as a function of ss type

  //MC Settings
  core::Real kT_;

  // for scoring
  core::scoring::ScoreFunctionOP score_low_res_;

  // for movers

  std::string smallmin_type_;
  std::string shearmin_type_;

  core::kinematics::MoveMapOP moveMapOP_;
  core::kinematics::MoveMapOP smallmoveMapOP_;
  core::kinematics::MoveMapOP shearmoveMapOP_;

  moves::MonteCarloOP  monteCarlo_;
  moves::MonteCarloOP  smallmonteCarlo_;
  moves::MonteCarloOP  shearmonteCarlo_;

  simple_moves::SmallMoverOP smallmover_;
  simple_moves::MinMoverOP smallminmover_;
  moves::SequenceMoverOP smallsequenceMover_;
  moves::TrialMoverOP small_trial_min_mover_;

  simple_moves::ShearMoverOP shearmover_;
  simple_moves::MinMoverOP shearminmover_;
  moves::SequenceMoverOP shearsequenceMover_;
  moves::TrialMoverOP shear_trial_min_mover_;

  };


} // surfaceDockingProtocols
} // protocols

#endif