DockSetupMover.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
/// @brief allows low-resolution docking using simulated or parallel tempering
/// @author Oliver Lange (oliver.lange@tum.de)

#ifndef INCLUDED_protocols_docking_DockSetupMover_hh
#define INCLUDED_protocols_docking_DockSetupMover_hh

// Unit Headers
#include <protocols/docking/DockSetupMover.fwd.hh>

// Package Headers
#include <protocols/docking/types.hh>

// Project Headers
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/kinematics/FoldTree.hh>

#include <protocols/moves/Mover.hh>
#include <protocols/rigid/RigidBodyMover.fwd.hh>
#include <protocols/canonical_sampling/MetropolisHastingsMover.fwd.hh>
#include <protocols/canonical_sampling/TemperingBase.fwd.hh>
#include <protocols/docking/RigidBodyInfo.fwd.hh>

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


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

// Numeric Headers

// ObjexxFCL Headers

// C++ headers

namespace protocols {
namespace docking {

/// @brief allows docking using simulated or parallel tempering
/// @detailed
class DockSetupMover : public moves::Mover
{
public:
  /// @brief default constructor fills values with the expected defaults
  DockSetupMover();

  /// @brief clone
  virtual protocols::moves::MoverOP clone() const;

  ///@brief copy ctor
  DockSetupMover( DockSetupMover const & rhs );

  ///@brief assignment operator
  DockSetupMover & operator=( DockSetupMover const & rhs );

  /// @brief Assigns default values to primitive members
  void set_defaults();

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

  std::string const& partners() const { return partners_;} /// @brief returns the docking partners chain identifiers

  virtual std::string get_name() const { return "DockSetupMover"; }

  //  DockJumps & movable_jumps(){ return movable_jumps_;} ///@brief returns ref to the jumps vector for docking
  //  DockJumps const & movable_jumps() const { return movable_jumps_; } ///@ return const ref to the jumps vector for docking

  void set_partners( std::string const& setting ){ partners_=setting; }
  //  void set_movable_jumps( DockJumps const& setting ){ movable_jumps_ = setting; }
  //  void add_jump( core::SSize const jump_number ){ movable_jumps_.push_back( int( jump_number ) ); }

  void show( std::ostream & out=std::cout ) const;
  friend std::ostream & operator<<(std::ostream& out, const DockSetupMover & dp );

  // function for the parser with lots of accessors
  void parse_my_tag(
       utility::tag::TagPtr const tag,
       protocols::moves::DataMap &,
       protocols::filters::Filters_map const &,
       protocols::moves::Movers_map const &,
       core::pose::Pose const &
  );

protected:
  void copy( DockSetupMover & lhs, DockSetupMover const & rhs);

private:
  /// --- configurables -----
  std::string partners_;
  protocols::rigid::RigidBodyPerturbNoCenterMoverOP rb_mover_;
  DockJumps movable_jumps_; //vector1_int
  protocols::docking::RigidBodyInfoOP rigid_body_info_;

  /// --- state ----
  //  core::kinematics::FoldTree fold_tree_;
  //  std::string previous_sequence_;

};

} // docking
} // protocols

#endif