SS_Killhairpins_Info.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   core/scoring/SS_Killhairpins_Info.hh
/// @brief  Scoring manager class header
/// @author Robert Vernon (rvernon@u.washington.edu)


#ifndef INCLUDED_core_scoring_SS_Killhairpins_Info_hh
#define INCLUDED_core_scoring_SS_Killhairpins_Info_hh

/// Unit headers
// AUTO-REMOVED #include <core/scoring/SS_Info.fwd.hh>

/// Package headers
#include <core/types.hh>
// AUTO-REMOVED #include <core/chemical/ResidueType.fwd.hh>
// AUTO-REMOVED #include <core/pose/Pose.fwd.hh>
#include <basic/datacache/CacheableData.hh>

// utility headers
// AUTO-REMOVED #include <utility/io/izstream.hh>

/// Utility headers
// AUTO-REMOVED #include <utility/vector1.hh>

/// Numeric headers
// AUTO-REMOVED #include <numeric/xyzVector.hh>

// ObjexxFCL Headers
// AUTO-REMOVED #include <ObjexxFCL/FArray1D.hh>
// AUTO-REMOVED #include <ObjexxFCL/FArray2D.hh>

// C++ headers
// AUTO-REMOVED #include <string>
#include <iosfwd>

#include <utility/vector1.hh>
#include <utility/io/izstream.fwd.hh>


namespace core {
namespace scoring {

//////////////////////////////////////////////////////////////////////////////////////////////////////

struct Hairpin {

  std::pair< std::pair< core::Size, core::Size>, std::pair< core::Size, core::Size> > range_pair_;

  Hairpin();

  Hairpin( core::Size s1_1, core::Size s1_2, core::Size s2_1, core::Size s2_2);

  ~Hairpin();

  core::Size s1_start() const;

  core::Size s1_end() const;

  core::Size s2_start() const;

  core::Size s2_end() const;

  /// @brief copy assignment
  Hairpin const &
  operator =( Hairpin const & s );

  friend
  std::ostream &
  operator<< ( std::ostream & out, Hairpin const & s );

};

struct Hairpins {

  utility::vector1< Hairpin > hairpin_list_;

  /// @brief default constructor
  Hairpins();

  /// @brief copy constructor
  Hairpins(
    Hairpins const & s
  );

  /// @brief default destructor
  ~Hairpins();

  /// @brief copy assignment
  Hairpins const &
  operator =( Hairpins const & s );

  void append_hairpin( core::Size s1_1, core::Size s1_2, core::Size s2_1, core::Size s2_2);

  void clear();

  utility::vector1< Hairpin > list() const;

  core::Size size() const;

  friend
  std::ostream &
  operator<< ( std::ostream & out, Hairpins const & s );

};


//////////////////////////////////////////////////////////////////////////////////////////////////////
class SS_Killhairpins_Info : public basic::datacache::CacheableData {
public:

  SS_Killhairpins_Info();

  SS_Killhairpins_Info( SS_Killhairpins_Info const & src );


  basic::datacache::CacheableDataOP
  clone() const
  {
    return new SS_Killhairpins_Info( *this );
  }

  inline
  Hairpins const &
  hairpins() const
  {
    return hairpins_;
  }

  inline
  Hairpins &
  hairpins()
  {
    return hairpins_;
  }


  //Returns true if the two supplied residues numbers fall within a "killed" hairpin
  bool
  check_hairpin( core::Size const & strand1_res, core::Size const & strand2_res );

  void
  setup_from_psipred(utility::io::izstream & input_file);

  void
  setup_from_kill_hairpins_file(utility::io::izstream & input_file);

  void
  setup_killhairpins();

  inline
  bool kill_parallel() const {
    return kill_parallel_;
  }

  inline
  bool kill_antiparallel() const {
    return kill_antiparallel_;
  }


private:

  bool kill_parallel_;

  bool kill_antiparallel_;

  Hairpins hairpins_;

};

} // ns scoring
} // ns core

#endif