ConsensusDesignMover.hh

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// 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
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/// @file src/protocols/simple_moves/ConsensusDesignMover.hh
/// @brief header file for ConsensusDesignMover
/// @author Florian Richter (floric@u.washington.edu), april 2011

#ifndef INCLUDED_protocols_simple_moves_ConsensusDesignMover_hh
#define INCLUDED_protocols_simple_moves_ConsensusDesignMover_hh

// Unit header
#include <protocols/simple_moves/ConsensusDesignMover.fwd.hh>

// Project headers
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/sequence/SequenceProfile.fwd.hh>
#include <core/scoring/constraints/Constraint.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/types.hh>

#include <protocols/moves/Mover.hh>

#include <utility/vector1.hh>



namespace protocols {
namespace simple_moves {

/// @brief This mover will modify a given task according to a sequence profile
/// and then call the PackRotamersMover.
/// At every position that is designable in the task, AAs that have a probability > min_aa_probability_
/// and higher than the native in the sequence profile  will be allowed
class ConsensusDesignMover : public moves::Mover {

public:

  typedef core::Size Size;
  typedef core::pose::Pose Pose;
  typedef protocols::moves::MoverOP MoverOP;


public:

  // default constructor
  ConsensusDesignMover();

  ConsensusDesignMover(
    core::pack::task::PackerTaskCOP ptask,
    core::scoring::ScoreFunctionCOP sfxn
  );

  ~ConsensusDesignMover();

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

  // @brief main operation
  virtual void apply( core::pose::Pose & pose );

  void
  set_sasa_cutoff(
    core::Real cutoff ) {
    sasa_cutoff_ = cutoff; }

  void
  set_invert_task( bool setting ){
    invert_task_ = setting; }

  void
  set_use_seqprof_constraints( bool setting ){
    use_seqprof_constraints_ = setting; }

  core::pack::task::PackerTaskCOP
  create_consensus_design_task(
    core::pose::Pose const & pose
  );

  core::scoring::constraints::ConstraintCOPs
  create_sequence_profile_constraints(
    core::pose::Pose const & pose,
    core::pack::task::PackerTask const & task
  ) const;


  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 & );

private:

  core::pack::task::PackerTaskCOP ptask_;
  core::pack::task::TaskFactoryOP task_factory_;
  core::scoring::ScoreFunctionCOP sfxn_;

  bool invert_task_; //if a task has been specified externally and this variable is true, all non-packable positions in the task will become design positions
  bool use_seqprof_constraints_; // add a sequence profile constraint during the packing step
  core::Real sasa_cutoff_; //only residues that have sasa above the cutoff will be touched
  core::sequence::SequenceProfileCOP seqprof_;
  bool ignore_pose_profile_length_mismatch_;
};


} // moves
} // protocols


#endif