ForceDisulfidesMover.hh

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// vi: set ts=2 noet;
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   ForceDisulfidesMover.hh
/// @brief
/// @author Sarel Fleishman

#ifndef INCLUDED_protocols_simple_moves_ForceDisulfidesMover_hh
#define INCLUDED_protocols_simple_moves_ForceDisulfidesMover_hh

// Unit headers
#include <protocols/simple_moves/ForceDisulfidesMover.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_moves {


/// @brief simple mover that fixes disulfides according to a defined list and then simultaneously repacks within 6A shells around each affected cystein residue.
class ForceDisulfidesMover : public moves::Mover {

public:
  ForceDisulfidesMover();
  ~ForceDisulfidesMover();

  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;

  void parse_my_tag( utility::tag::TagPtr const tag, protocols::moves::DataMap & data_map, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const & );

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

  void disulfides( utility::vector1< std::pair< core::Size, core::Size > > );
  utility::vector1< std::pair< core::Size, core::Size > > disulfides() const;
  core::scoring::ScoreFunctionOP scorefxn() const;
  void scorefxn( core::scoring::ScoreFunctionOP s );
private:
  utility::vector1< std::pair< core::Size, core::Size > > disulfides_;
  core::scoring::ScoreFunctionOP scorefxn_;// for repacking
};

} // moves
} // protocols

#endif //INCLUDED_protocols_simple_moves_ForceDisulfidesMover_HH