DesignTask.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 protocols/flxbb/DesignTask.hh
/// @brief
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )
///

#ifndef INCLUDED_protocols_flxbb_DesignTask_hh
#define INCLUDED_protocols_flxbb_DesignTask_hh

// Unit header
#include <protocols/flxbb/DesignTask.fwd.hh>

// Package headers
#include <protocols/flxbb/FilterStructs.fwd.hh>

// Project headers
#include <core/chemical/AA.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#ifdef __clang__
#include <core/pack/task/PackerTask.fwd.hh>
#endif
#include <core/pack/task/operation/TaskOperation.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>

#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.hh>
#include <core/types.hh>


namespace protocols {
namespace flxbb{

///////////////////////////////////////////////////////////////////////////////////////////////////////
class DesignTask : public utility::pointer::ReferenceCount {
public:

  typedef std::string String;
  typedef core::Size Size;
  typedef core::pose::Pose Pose;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;
  typedef core::pack::task::PackerTaskOP PackerTaskOP;
  typedef core::pack::task::operation::TaskOperationOP TaskOperationOP;
  typedef protocols::moves::MoverOP MoverOP;
  typedef protocols::flxbb::FilterStructsOP FilterStructsOP;
  typedef core::chemical::AA AA;

public:


  /// @brief default constructor
  DesignTask();

  /// @brief value constructor
  DesignTask(
    Size const ncycle,
    ScoreFunctionOP const sfxn,
    MoverOP const mover,
    FilterStructsOP const filter_structs=0,
    PackerTaskOP const taskf=0,
    String const & resfile=""
  );

  /// @brief copy constructor
  DesignTask( DesignTask const & rval );

  /// @brief destructor
  virtual ~DesignTask();

  /// @brief setup packer task
  virtual void setup( Pose const &, PackerTaskOP const ) = 0;


public: // accessors


  /// @brief the number of cycles of fixbb design and mover
  Size ncycle() const;

  /// @brief scorefxn for fixbb design
  ScoreFunctionOP scorefxn() const;

  /// @brief mover after fixbb design
  MoverOP mover() const;

  /// @brief filter during fixbb design
  FilterStructsOP filter_structs() const;

  /// @brief packer task for fixbb design
  PackerTaskOP packertask() const;

  /// @brief resfile
  String resfile() const;


public: // mutators


  /// @brief the number of cycles of design and mover
  void set_ncycle( Size const & ncycle );

  /// @brief scorefxn for fixbb design
  void set_scorefxn( ScoreFunctionOP const sfxn );

  /// @brief mover after fixbb design
  void set_mover( MoverOP const value );

  /// @brief filter during fixbb design
  void set_filter_structs( FilterStructsOP const value );

  /// @brief packer task
  void set_packertask( PackerTaskOP const taskf );

  /// @brief set resfile
  void set_resfile( String const & resfile );

  /// @brief add task operations
  void add_task_operations( utility::vector1< TaskOperationOP > const top );

  /// @brief add task operation
  void add_task_operation( TaskOperationOP const top );


public:


  /// @brief output packertask
  void dump_packertask( std::ostream & os );


protected:


  /// @brief task operations
  utility::vector1< TaskOperationOP > task_operations_;


private:


  /// @brief the number of cycles of design and mover
  Size ncycle_;

  /// @brief scorefxn for fixbb design
  ScoreFunctionOP scorefxn_;

  /// @brief mover after fixbb design
  MoverOP mover_;

  /// @brief filter during fixbb design
  FilterStructsOP filter_structs_;

  /// @brief packertask used for fixbb design
  PackerTaskOP task_;

  /// @brief resfile name
  String resfile_;


};



///////////////////////////////////////////////////////////////////////////////////////////////////////
class DesignTask_Normal: public DesignTask {
public:

  typedef core::pose::Pose Pose;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;
  typedef core::pack::task::PackerTaskOP PackerTaskOP;
  typedef protocols::flxbb::FilterStructsOP FilterStructsOP;

public:
  DesignTask_Normal();
  DesignTask_Normal(
    Size ncycle,
    ScoreFunctionOP sfxn,
    MoverOP mover,
    FilterStructsOP filter_structs=0 );

  virtual ~DesignTask_Normal();

  virtual void setup( Pose const & pose, PackerTaskOP const task );

};

///////////////////////////////////////////////////////////////////////////////////////////////////////
class DesignTask_Layer: public DesignTask {
public:

  typedef core::pose::Pose Pose;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;
  typedef core::pack::task::PackerTaskOP PackerTaskOP;
  typedef protocols::flxbb::FilterStructsOP FilterStructsOP;

public:
  DesignTask_Layer();

  DesignTask_Layer(
    bool dsgn_core,
    bool dsgn_boundary,
    bool dsgn_surface,
    bool use_original_seq,
    Size ncycle,
    ScoreFunctionOP sfxn,
    MoverOP mover,
    FilterStructsOP filter_structs=0 );

  virtual ~DesignTask_Layer();

  virtual void setup( Pose const & pose, PackerTaskOP const task );

private:

  bool dsgn_core_, dsgn_boundary_, dsgn_surface_;
  bool use_original_seq_;

};


}
}

#endif