LoopRemodel.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:
//
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/// @file protocols/protein_interface_design/movers/LoopRemodel.hh
/// @brief Header for parseable class to run loop perturbation or refinement between a given loop between start/end (inclusive)
/// @author Jacob Corn (jecorn@u.washington.edu)

#ifndef INCLUDED_protocols_protein_interface_design_movers_LoopRemodel_hh
#define INCLUDED_protocols_protein_interface_design_movers_LoopRemodel_hh

#include <core/pose/Pose.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <core/types.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunction.hh>
#include <core/fragment/FragSet.fwd.hh>
// AUTO-REMOVED #include <protocols/loops/Loops.hh>
#include <protocols/protein_interface_design/movers/LoopRemodel.fwd.hh>

#include <protocols/filters/Filter.fwd.hh>

#include <protocols/loops/Loops.fwd.hh>
#include <utility/vector1.hh>

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


namespace protocols {
namespace protein_interface_design {
namespace movers {

class LoopRemodel : public simple_moves::DesignRepackMover
{
public:
  LoopRemodel();
  LoopRemodel(
    std::string const protocol,
    core::Size const loop_start,
    core::Size const loop_end,
    core::Size const cycles,
    bool const auto_loops,
    //bool const design,
    bool const perturb,
    bool const refine,
    bool const hurry,
    core::scoring::ScoreFunctionOP hires_score,
    core::scoring::ScoreFunctionOP lores_score,
    protocols::loops::LoopsCOP loops,
    core::fragment::FragSetOP frag1,
    core::fragment::FragSetOP frag3,
    core::fragment::FragSetOP frag9
  );
  // various setters and getters
  bool perturb(){ return perturb_; }
  void perturb( bool const setting ) { perturb_ = setting; }
  bool refine(){ return refine_; }
  void refine( bool const setting ) { refine_ = setting; }
  bool hurry(){ return hurry_; }
  void hurry( bool const setting ) { hurry_ = setting; }



  protocols::moves::MoverOP clone() const;
  protocols::moves::MoverOP fresh_instance() const { return protocols::moves::MoverOP( new LoopRemodel ); }
  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, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const & );
  virtual ~LoopRemodel();
private:
  std::string protocol_;
  core::scoring::ScoreFunctionOP hires_score_, lores_score_;
  core::Size loop_start_, loop_end_, cycles_;
  bool auto_loops_, perturb_, refine_, hurry_; // design_,
  protocols::loops::LoopsOP loops_;
  core::fragment::FragSetOP frag1_;
  core::fragment::FragSetOP frag3_;
  core::fragment::FragSetOP frag9_;

  bool pick_loop_frags( protocols::loops::LoopsCOP loops, std::string const full_seqeuence, std::string const full_ss );
};

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


#endif /*INCLUDED_protocols_protein_interface_design_movers_LoopRemodel_HH*/