DisulfideMover.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 sw=2 noet:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file protocols/protein_interface_design/movers/DisulfideMover.hh
/// @brief
/// @author Spencer Bliven <blivens@u.washington.edu>
/// @date 4/30/2009

#ifndef INCLUDED_protocols_protein_interface_design_movers_DisulfideMover_hh
#define INCLUDED_protocols_protein_interface_design_movers_DisulfideMover_hh

// Project Headers
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>

//parsing
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh> //Movers_map
#include <protocols/filters/Filter.fwd.hh> //Filters_map

// Utility headers
#include <utility/vector1.fwd.hh>

// C++ headers

#include <core/scoring/disulfides/CentroidDisulfidePotential.fwd.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <protocols/simple_moves/DesignRepackMover.hh>



// Unit headers

namespace protocols {
namespace protein_interface_design {
namespace movers {


class DisulfideMover : public protocols::simple_moves::DesignRepackMover
{
private:
  typedef protocols::simple_moves::DesignRepackMover parent;
public:
  ///@brief default ctor
  DisulfideMover();
  ///@brief copy ctor
  DisulfideMover(DisulfideMover const& dm);
  ///@brief Constructor with a single target residue
  DisulfideMover( core::Size targetResidue );
  ///@brief Constructor with multiple target residues
  DisulfideMover( utility::vector1<core::Size> const& targetResidues );
  virtual ~DisulfideMover();

  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;
  virtual protocols::moves::MoverOP clone() const {
    return (protocols::moves::MoverOP( new DisulfideMover( *this ) ) );
  }
  virtual protocols::moves::MoverOP fresh_instance() const {
    return protocols::moves::MoverOP( new DisulfideMover );
  }

  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 & );
public:
  /// @brief Find all residues which could disulfide bond to a target
  /// @return pairs of residues (target, host) from the target protein and the
  ///   docking protein.
  /// @note This is implemented as a static method so that DisulfidedFilter
  ///  can share code.
  static void disulfide_list( core::pose::Pose const & pose,
    utility::vector1< core::Size > const& targets, Size rb_jump,
    utility::vector1< std::pair<core::Size,core::Size> > & disulfides);
private:
  /// @brief Modify the pose to define a disulfide bond between the two specified
  ///   residues.
  /// @details Does not do the repacking & minimization required to place the
  ///   disulfide correctly.
  static void form_disulfide(core::pose::Pose & pose, core::Size lower_res, core::Size upper_res);

private:
  static const core::scoring::disulfides::CentroidDisulfidePotential potential_;
private:
  Size rb_jump_;
};

} // movers
} // protein_interface_design
} // protocols

#endif //INCLUDED_protocols_protein_interface_design_movers_DisulfideMover_HH_