SymRotamerTrialsMover.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:
//
// 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
/// @brief
/// @author  Ingemar Andre

#ifndef INCLUDED_protocols_simple_moves_symmetry_SymRotamerTrialsMover_hh
#define INCLUDED_protocols_simple_moves_symmetry_SymRotamerTrialsMover_hh

// Unit headers
#include <protocols/simple_moves/symmetry/SymRotamerTrialsMover.fwd.hh>
#include <protocols/simple_moves/RotamerTrialsMover.fwd.hh>
#include <protocols/simple_moves/RotamerTrialsMover.hh>
#include <core/conformation/symmetry/SymmetricConformation.fwd.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>

#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_moves {
namespace symmetry {

  class SymRotamerTrialsMover : public protocols::simple_moves::RotamerTrialsMover {
public:

typedef core::conformation::symmetry::SymmetricConformation SymmetricConformation;
typedef core::conformation::symmetry::SymmetryInfo SymmetryInfo;

public:

  // default constructor
  SymRotamerTrialsMover();

  ///@brief constructor with PackerTask. use a PackerTask ONLY for fixed-sequence work.
  /// WARNING TO ANY DESIGNER WHO PASSES IN A TASK: YOUR DESIGN STEPS WILL BE UNDONE
  /// AS THIS TASK CONCEIVES OF THE INPUT SEQUENCE THAT CORRESPONDS TO THE ORIGINAL SEQUENCE
  SymRotamerTrialsMover(
    ScoreFunctionCOP scorefxn_in,
    PackerTask & task_in
  );

  ///@brief constructor with TaskFactory
  SymRotamerTrialsMover(
    ScoreFunctionCOP scorefxn_in,
    TaskFactoryCOP factory_in
  );

  ~SymRotamerTrialsMover();

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

  void
  make_symmetric_task(
    core::pose::Pose & pose,
    core::pack::task::PackerTaskOP task
  );

  virtual void parse_my_tag( 
      utility::tag::TagPtr const tag,
      moves::DataMap &data,
      filters::Filters_map const &filters,
      moves::Movers_map const &movers,
      core::pose::Pose const & pose );
};

class SymEnergyCutRotamerTrialsMover : public SymRotamerTrialsMover {
public:

typedef core::conformation::symmetry::SymmetricConformation SymmetricConformation;
typedef core::conformation::symmetry::SymmetryInfo SymmetryInfo;


public:

  // default constructor
  SymEnergyCutRotamerTrialsMover();

  // constructor with arguments
  SymEnergyCutRotamerTrialsMover(
    ScoreFunctionCOP scorefxn_in,
    PackerTask & task_in,
    protocols::moves::MonteCarloOP mc_in,
    core::Real energycut_in
  );

  // constructor with arguments
  SymEnergyCutRotamerTrialsMover(
    ScoreFunctionCOP scorefxn_in,
    TaskFactoryCOP factory_in,
    protocols::moves::MonteCarloOP mc_in,
    core::Real energycut_in
  );

  ~SymEnergyCutRotamerTrialsMover();

  void
  make_symmetric_task(
    core::pose::Pose & pose,
    core::pack::task::PackerTaskOP task
  );

public:

  /// @brief apply this mover to a pose
  virtual
  void
  apply( core::pose::Pose & pose );

  virtual std::string get_name() const;

protected:

  /// @brief selects a subset of residues to repack based on the per
  /// residue energies of the last accepted pose in the MC object.
  void
  setup_energycut_task(
    core::pose::Pose const & pose,
    protocols::moves::MonteCarlo const & mc,
    core::pack::task::PackerTask & task_in
  ) const;

  protocols::moves::MonteCarloOP
  mc();

private:

  // data
  protocols::moves::MonteCarloOP mc_;
  core::Real energycut_;

};

} // symmetry
} // moves
} // protocols

#endif