LimitAromaChi2Operation.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/toolbox/task_operations/LimitAromaChi2Operation.hh
/// @brief  eliminate aromatic rotamers, of which chi2 are around 0, 180 degree.
/// @detail Chi2=0, 180 rotamers of aromatic residues ( PHE, TYR, HIS ) are not observed in nature very much,
/// however Rosetta really like them. This is really pathology. For design purpose, we don't need them actually.
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )


#ifndef INCLUDED_protocols_toolbox_task_operations_LimitAromaChi2Operation_hh
#define INCLUDED_protocols_toolbox_task_operations_LimitAromaChi2Operation_hh


// Unit Headers
#include <protocols/toolbox/task_operations/LimitAromaChi2Operation.fwd.hh>
#include <core/pack/rotamer_set/RotamerSetOperation.hh>

#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pack/task/operation/TaskOperation.hh>

// Package Headers
#include <core/pack/rotamer_set/RotamerSet.fwd.hh>
#include <core/graph/Graph.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pack/dunbrack/ChiSet.fwd.hh>

// Utility Headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/tag/Tag.fwd.hh>
#include <utility/vector1.hh>

namespace protocols {
namespace toolbox {
namespace task_operations {

class LimitAromaChi2_RotamerSetOperation : public core::pack::rotamer_set::RotamerSetOperation
{
public:


  typedef core::Real Real;
  typedef core::pose::Pose Pose;
  typedef core::pack::task::PackerTask PackerTask;
  typedef core::pack::task::PackerTaskCOP PackerTaskCOP;
  typedef core::pack::rotamer_set::RotamerSet RotamerSet;
  typedef core::pack::rotamer_set::Rotamers Rotamers;
  typedef core::scoring::ScoreFunction ScoreFunction;
  typedef core::graph::GraphCOP GraphCOP;
  typedef core::pack::rotamer_set::RotamerSetOperationOP RotamerSetOperationOP;


public:


  LimitAromaChi2_RotamerSetOperation();

  LimitAromaChi2_RotamerSetOperation( Real const chi2max, Real const chi2min );

  virtual ~LimitAromaChi2_RotamerSetOperation();

  virtual
  RotamerSetOperationOP
  clone() const;

  virtual
  void
  alter_rotamer_set(
    Pose const &,
    ScoreFunction const &,
    PackerTask const & ptask,
    GraphCOP,
    RotamerSet & rotamer_set
  );

public:


  /// @brief max chi2 for picking rotamers of YFH
  void chi2max( Real const r )
  {
    chi2max_ = r;
  }

  /// @brief min chi2 for picking rotamers of YFH
  void chi2min( Real const r )
  {
    chi2min_ = r;
  }

  /// @brief include TRP ?
  void include_trp( bool const b )
  {
    include_trp_ = b;
  }
  
private: // data

  /// @brief max chi2 for picking rotamers of YFH
  Real chi2max_;

  /// @brief min chi2 for picking rotamers of YFH
  Real chi2min_;
#ifdef USEBOOSTSERIALIZE
  friend class boost::serialization::access;

  template<class Archive>
  void serialize(Archive & ar, const unsigned int version) {
      ar & boost::serialization::base_object<core::pack::rotamer_set::RotamerSetOperation>(*this);
      ar & chi2max_;
      ar & chi2min_;
  }
#endif

  /// @brief include TRP ? ( default false )
  bool include_trp_;
  
};


//////////////////////////////////////////////////////////////////////////////////////////////
class LimitAromaChi2Operation : public core::pack::task::operation::TaskOperation {
public:


  typedef core::Real Real;
  typedef core::pose::Pose Pose;
  typedef core::pack::task::PackerTask PackerTask;
  typedef core::pack::task::operation::TaskOperation TaskOperation;
  typedef core::pack::task::operation::TaskOperationOP TaskOperationOP;
  typedef TaskOperation parent;
  typedef utility::tag::TagPtr TagPtr;


public:


  /// @brief default constructor
  LimitAromaChi2Operation();

  /// @brief destructor
  virtual ~LimitAromaChi2Operation();

  /// @brief make clone
  virtual TaskOperationOP clone() const;
  
public:
  
  
  /// @brief max chi2 for picking rotamers of YFH
  Real chi2max() const
  {
    return chi2max_;
  }
  
  /// @brief min chi2 for picking rotamers of YFH
  Real chi2min() const
  {
    return chi2min_;
  }
  
  /// @brief include TRP ?
  bool include_trp() const
  {
    return include_trp_;
  }


public:


  /// @brief max chi2 for picking rotamers of YFH
  void chi2max( Real const r )
  {
    chi2max_ = r;
  }

  /// @brief min chi2 for picking rotamers of YFH
  void chi2min( Real const r )
  {
    chi2min_ = r;
  }
  
  /// @brief include TRP ?
  void include_trp( bool const b )
  {
    include_trp_ = b;
  }



public:


  /// @brief apply
  virtual void apply( Pose const & pose, PackerTask & task ) const;


public:


  void parse_tag( TagPtr tag );
  void parse_def( utility::lua::LuaObject const & def );


private: // data


  /// @brief max chi2 for picking rotamers of YFH
  Real chi2max_;

  /// @brief min chi2 for picking rotamers of YFH
  Real chi2min_;

  /// @brief include TRP ? ( default false )
  bool include_trp_;

};


} // TaskOperations
} // toolbox
} // protocols


#endif