BackboneSampler.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 adapted from backrub mover in protein interface design
/// @author Sinisa Bjelic sinibjelic@gmail.com

#ifndef INCLUDED_protocols_enzdes_BackboneSampler_hh
#define INCLUDED_protocols_enzdes_BackboneSampler_hh

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

#include <utility/vector1.hh>

// C++ headers

namespace protocols {
namespace enzdes {

class BackboneSampler : public protocols::ligand_docking::LigandBaseProtocol
{
public:
  typedef core::scoring::ScoreFunctionCOP ScoreFunctionCOP;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;
  typedef core::pose::Pose Pose;

public:
  BackboneSampler();

  BackboneSampler(
    ScoreFunctionCOP scorefxn,
    core::Size const bb_moves,
    core::Real const mc_kt
  );

  void
  apply( Pose & pose );

  virtual
  std::string get_name() const;

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

  protocols::moves::MoverOP fresh_instance() const
  {
    return protocols::moves::MoverOP( new BackboneSampler );
  }

  virtual ~BackboneSampler();

protected:

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

private:
  core::Size bb_moves_;
  core::Real mc_kt_;
  core::scoring::ScoreFunctionOP scorefxn_repack_;
};

} // enzdes
} // protocols

#endif