DesignProteinBackboneAroundDNA.hh

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// vi: set ts=2 noet:
//
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/// @file DesignProteinBackboneAroundDNA.hh
/// @brief performs a round flexible backbone sampling/design.  (Interim(?) encapsulation of some loose code in a mover class.)
/// @author ashworth

#ifndef INCLUDED_protocols_dna_DesignProteinBackboneAroundDNA_hh
#define INCLUDED_protocols_dna_DesignProteinBackboneAroundDNA_hh

#include <protocols/dna/DesignProteinBackboneAroundDNA.fwd.hh>
#include <protocols/simple_moves/PackRotamersMover.hh>

#include <protocols/dna/DnaDesignDef.fwd.hh>
#include <protocols/loops/Loops.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>

#include <utility/vector1.fwd.hh>

#include <string>

#include <utility/vector0.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace dna {

// conceptually this not really a PackRotamersMover, but deriving this way makes sense on a practical level
class DesignProteinBackboneAroundDNA : public protocols::simple_moves::PackRotamersMover {
public:
  typedef loops::Loops Loops;

public:
  DesignProteinBackboneAroundDNA();
  virtual ~DesignProteinBackboneAroundDNA();

  DesignProteinBackboneAroundDNA( std::string const &, ScoreFunctionCOP );

  void targeted_dna( DnaDesignDefOPs const & );
  DnaDesignDefOPs const & targeted_dna() const;

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

  ///@brief parse XML (specifically in the context of the parser/scripting scheme)
  virtual void parse_my_tag(
    TagPtr const,
    moves::DataMap &,
    protocols::filters::Filters_map const &,
    moves::Movers_map const &,
    Pose const & );
  ///@brief required in the context of the parser/scripting scheme
  virtual moves::MoverOP fresh_instance() const;
  ///@brief required in the context of the parser/scripting scheme
  virtual moves::MoverOP clone() const;

private: // methods
  void set_loop_info( Pose const &, Loops const & );
  void ccd( Pose &, loops::LoopsOP const, TaskFactoryCOP );
  void backrub( Pose &, loops::LoopsOP const, TaskFactoryCOP );

private: // data
  std::string type_;
  DnaDesignDefOPs targeted_dna_;
  core::Size gapspan_, spread_, cycles_outer_, cycles_inner_, repack_rate_;
  core::Real temp_initial_, temp_final_;
  bool designable_second_shell_;
};

} // namespace dna
} // namespace protocols

#endif