MinPackMover.hh

Go to the documentation of this file.

// -*- 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   src/protocols/simple_moves/MinPackMover.hh
/// @brief  protocols::moves::Mover class to invoke core::pack::min_pack
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_protocols_simple_moves_MinPackMover_hh
#define INCLUDED_protocols_simple_moves_MinPackMover_hh

// Unit headers
#include <protocols/simple_moves/MinPackMover.fwd.hh>
#include <protocols/moves/Mover.hh>

// Project headers
#include <core/pack/task/PackerTask.fwd.hh>

#ifdef __clang__
#include <core/pack/task/PackerTask.hh>
#endif

#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>



namespace protocols {
namespace simple_moves {

/// @brief a mover that packs and minimizes the side-chains.  It uses
/// a ScoreFunction for packing and either a PackerTask, or a TaskFactory that generates
/// a PackerTask for instructions on what rotamer sets are allowed at each residue
/// position during packing.
class MinPackMover : public protocols::moves::Mover {
public:
  typedef core::pack::task::PackerTaskCOP PackerTaskCOP;
  typedef core::pack::task::TaskFactoryCOP TaskFactoryCOP;
  typedef core::scoring::ScoreFunctionCOP ScoreFunctionCOP;

public:
  ///@brief default constructor
  MinPackMover();

  ///@brief constructor with typename
  MinPackMover( std::string const & );

  MinPackMover(
    ScoreFunctionCOP scorefxn
  );
  MinPackMover(
    ScoreFunctionCOP scorefxn,
    PackerTaskCOP task
  );

  // destructor (important for properly forward-declaring smart-pointer members)
  virtual ~MinPackMover();

  // copy constructor
  MinPackMover( MinPackMover const & other );

  void
  init();

  // methods
  virtual void apply( Pose & pose );
  virtual std::string get_name() const;
  bool task_is_valid( Pose const & pose ) const; // should this be virtual?

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

  ///@brief parse "scorefxn" XML option (can be employed virtually by derived Packing movers)
  virtual void parse_score_function(
    TagPtr const,
    protocols::moves::DataMap const &,
    Filters_map const &,
    protocols::moves::Movers_map const &,
    Pose const & );

  ///@brief parse "task_operations" XML option (can be employed virtually by derived Packing movers)
  virtual void parse_task_operations(
    TagPtr const,
    protocols::moves::DataMap const &,
    Filters_map const &,
    protocols::moves::Movers_map const &,
    Pose const & );

  ///@brief required in the context of the parser/scripting scheme
  virtual protocols::moves::MoverOP fresh_instance() const;

  ///@brief required in the context of the parser/scripting scheme
  virtual protocols::moves::MoverOP clone() const;

  // setters
  void score_function( ScoreFunctionCOP sf );
  void task_factory( TaskFactoryCOP tf );
  void task( PackerTaskCOP t );
  //void nloop( core::Size nloop_in );


  // accessors
  ScoreFunctionCOP score_function() const;
  PackerTaskCOP task() const;
  TaskFactoryCOP task_factory() const;

  void stochastic_pack( bool );
  bool stochastic_pack() const;

private:
  // pointers to data that are passed in
  ScoreFunctionCOP scorefxn_;
  PackerTaskCOP task_;
  TaskFactoryCOP task_factory_;

  bool stochastic_pack_; // calls stochastic_pack instead of min_pack if true
  bool nonideal_,cartesian_;
};


} // moves
} // protocols

#endif