HSSTriplet.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// Copyright in the Rosetta software belongs to the developers and their institutions.
// For more information, see www.rosettacommons.org.

/// @file ./src/protocols/fldsgn/topology/HSSTriplet.hh
/// @brief
/// @author Nobuyasu Koga ( nobuyasu@u.washington.edu )

#ifndef INCLUDED_protocols_fldsgn_topology_HSSTriplet_hh
#define INCLUDED_protocols_fldsgn_topology_HSSTriplet_hh

// Unit headers
#include <protocols/fldsgn/topology/HSSTriplet.fwd.hh>
#include <protocols/fldsgn/topology/SS_Info2.fwd.hh>

// Project headers
#include <core/types.hh>

#include <utility/vector1.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <map>
#include <string>

namespace protocols {
namespace fldsgn {
namespace topology {

class HSSTriplet : public utility::pointer::ReferenceCount {
public:


  typedef core::Size Size;
  typedef core::Real Real;
  typedef std::string String;
  typedef core::Vector Vector;

  typedef protocols::fldsgn::topology::SS_Info2_COP SS_Info2_COP;
public:


  /// @brief default constructor
  HSSTriplet():
    helix_( 0 ),
    strand1_( 0 ),
    strand2_( 0 ),
    hsheet_dist_( 0.0 ),
    hs_angle_( 0.0 ),
    hs1_dist_( 0.0 ),
    hs2_dist_( 0.0 ),
    ss_dist_( 0.0 ),
    ss_orient_( "" ),
    hs1_orient_( "" ),
    hs2_orient_( "" ),
    left_handed_( false ),
    geometry_is_initialized_( false )
  {}

  /// @Brief value constructor
  HSSTriplet(
    Size const h,
    Size const s1,
    Size const s2
  ):
    helix_( h ),
    strand1_( s1 ),
    strand2_( s2 ),
    hsheet_dist_( 0.0 ),
    hs_angle_( 0.0 ),
    hs1_dist_( 0.0 ),
    hs2_dist_( 0.0 ),
    ss_dist_( 0.0 ),
    ss_orient_( "" ),
    hs1_orient_( "" ),
    hs2_orient_( "" ),
    left_handed_( false ),
    geometry_is_initialized_( false )
  {}

  /// @brief value constructor
  HSSTriplet( String const & hss );

  /// @brief default destructor
  virtual ~HSSTriplet() ; // auto-removing definition from header{}

  /// @brief copy constructor
  HSSTriplet( HSSTriplet const & hss );


  /// @brief operator ==
  inline
  bool operator ==( HSSTriplet const & rval ) const {
    return ( helix_ == rval.helix_ && strand1_ == rval.strand1_ && strand2_ == rval.strand2_ );
  }


public:


  /// @brief IO Operator
  friend std::ostream & operator<<(std::ostream & out, const HSSTriplet & s );


public:


  inline
  Size helix() const
  {
    return helix_;
  }

  inline
  Size strand1() const
  {
    return strand1_;
  }

  inline
  Size strand2() const
  {
    return strand2_;
  }


public:


  /// @brief reutrn distance between sheet ( defined by the 2 strands ) and helix
  Real hsheet_dist() const;

  /// @brief return distance between sheet ( defined by the 2 strands ) and helix
  Real hs_angle() const;

  /// @brief distance between mid helix and midpoint of 1st strand
  Real hs1_dist() const;

  /// @brief distance between mid helix and midpoint of 2nd strand
  Real hs2_dist() const;

  /// @brief distance between midpoints of strands
  Real ss_dist() const;

  /// @brief orientation between strands
  String ss_orient() const;

  /// @brief orientation between helix and 1st strand
  String hs1_orient() const;

  /// @brief orientation between helix and 2nd strand
  String hs2_orient() const;

  /// @brief hsstriplet is left handed or not
  bool left_handed() const;

  /// @brief geometry is initialized or not
  inline
  bool geometry_is_initialized() const
  {
    return geometry_is_initialized_;
  }


public:


  void calc_geometry( SS_Info2_COP const ssinfo );


private:


  /// @brief helix of hsstriplet
  Size helix_;

  /// @brief 1st strand of hsstriplet
  Size strand1_;

  /// @brief 2nd strand of hsstriplet
  Size strand2_;

  /// @brief distance between sheet ( defined by the 2 strands ) and helix
  Real hsheet_dist_;

  /// @brief distance between sheet ( defined by the 2 strands ) and helix
  Real hs_angle_;

  /// @brief distance between mid helix and midpoint of strand1
  Real hs1_dist_;

  /// @brief distance between mid helix and midpoint of strand2
  Real hs2_dist_;

  /// @brief distance between midpoints of strands
  Real ss_dist_;

  /// @brief orientation between strands
  String ss_orient_;

  /// @brief orientation between helix and 1st strand
  String hs1_orient_;

  /// @brief orientation between helix and 2nd strand
  String hs2_orient_;

  /// @brief hsstriplet is left-handed or not
  bool left_handed_;

  /// @brief geometry is initialized
  bool geometry_is_initialized_;


}; // HSSTriplet


class HSSTripletSet : public utility::pointer::ReferenceCount {
public:


  typedef core::Size Size;
  typedef std::string String;


public:


  /// @brief default constructor
  HSSTripletSet();

  /// @brief value constructor
  HSSTripletSet( HSSTriplets const & s );

  /// @brief value constructor
  HSSTripletSet( String const & s );

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

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


public:// operator


  /// @brief IO Operator
  friend std::ostream & operator<<(std::ostream & out, const HSSTripletSet & s );


public: //mutator


  /// @brief
  void add_hsstriplets( HSSTriplets const & s );

  /// @brief
  void push_back( HSSTripletOP const hssop );

  /// @brief
  void clear();


public: // accessor


  /// @brief return an interator that points to the first HSSTripletOP
  HSSIterator begin() {
    return hss_triplets_.begin();
  }

  /// @brief return an interator that points beyond the last HSSTripletOP
  HSSIterator end() {
    return hss_triplets_.end();
  }

  /// @brief return an const interator that points to the first HSSTripletOP
  HSSConstIterator begin() const {
    return hss_triplets_.begin();
  }

  /// @brief return an const interator that points beyond the last HSSTripletOP
  HSSConstIterator end() const {
    return hss_triplets_.end();
  }

  /// @brief return the size of vector of hss_triplets_
  Size size() const {
    return hss_triplets_.size();
  }


public: //accessor


  /// @brief
  HSSTripletOP hss_triplet( Size const helix );


  /// @brief
  HSSTriplets const & hss_triplets() const;


private: //data



  HSSTriplets hss_triplets_;


  std::map< Size, HSSTripletOP > helix2hss_;


}; // HSSTripletSet


} // namespace topology
} // namespace fldsgn
} // namespace protocols

#endif