BetaAlphaBetaMotif.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/fldgsn/BetaAlphaBetaMotif.hh
/// @brief
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )

#ifndef INCLUDED_protocols_fldsgn_topology_BetaAlphaBetaMotif_hh
#define INCLUDED_protocols_fldsgn_topology_BetaAlphaBetaMotif_hh

// unit headers
#include <protocols/fldsgn/topology/BetaAlphaBetaMotif.fwd.hh>

// project headers
#include <core/types.hh>
#include <protocols/fldsgn/topology/Sheet.fwd.hh>
#include <protocols/fldsgn/topology/SS_Info2.fwd.hh>

// utility headers
#include <utility/pointer/ReferenceCount.hh>

// C++ headers
#include <cassert>

#include <utility/vector1_bool.hh>
#include <numeric/xyzVector.hh>

namespace protocols {
namespace fldsgn {
namespace topology {

class BetaAlphaBetaMotif : 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:// construct/destruct


  /// @brief default constructor
  BetaAlphaBetaMotif();

  /// @brief value constructor
  BetaAlphaBetaMotif(
    Size const & strand1,
    Size const & strand2,
    Size const & helix,
    Size const & cross_over );

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

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


public:// operator


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


public:// accessor


  String name() const;

  inline Size helix() const { return helix_;  }

  inline Size strand1() const { return strand1_;  }

  inline Size strand2() const { return strand2_;  }

  inline Size cross_over() const {  return cross_over_; }

  inline bool is_lefthanded() const { return left_handed_;  }

  inline Real hsheet_dist() const { return hs_dist_; }

  inline Real hs1_dist() const { return hs1_dist_; }

  inline Real hs2_dist() const { return hs2_dist_; }

  inline Real hs_angle() const { return hs_angle_; }

  inline Real hsheet_elev_angle() const { return hsheet_elev_angle_; }

  inline utility::vector1< Size > helix_cycle() const { return helix_cycle_; }

  String helix_cycle_as_string() const;

private:// mutator


  inline void left_handed( bool const v ) { left_handed_ = v; }

  void calc_helix_cycle( SS_Info2_COP const ssinfo );

public:


  Size calc_inout( SS_Info2_COP const ssinfo, Size const resi ) const;

  void calc_geometry( SS_Info2_COP const ssinfo,  SheetSetCOP const sheet_set );


private: /// data

  /// @brief id of strand
  Size strand1_;

  /// @brief id of strand
  Size strand2_;

  /// @brief id of helix
  Size helix_;

  /// @brief number of strands crossed over by bab-motif
  Size cross_over_;

  /// @brief is this left handed ?
  bool left_handed_;

  /// @brief vector to define sheet plane
  Vector sheet_plane_;

  /// @brief one positional vector in beta sheet plane
  Vector sheet_pos_;

  /// @brief distance between helix and sheet
  Real hs_dist_;

  /// @brief angle between helix projected on sheet and strands
  Real hs_angle_;

  /// @brief distance between helix and mid point of strand1_
  Real hs1_dist_;

  /// @brief distance between helix and mid point of strand2_
  Real hs2_dist_;

  /// @brief elevation angle of helix respect to sheet
  Real hsheet_elev_angle_;

  /// @brief cylce of helix against sheet
  utility::vector1< Size > helix_cycle_;

  bool geometry_is_initialized_;


};

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


  typedef core::Real Real;
  typedef core::Size Size;
  typedef protocols::fldsgn::topology::SheetSetCOP SheetSetCOP;
  typedef protocols::fldsgn::topology::SS_Info2_COP SS_Info2_COP;


public:// constructor/destructor


  /// @brief default constructor
  BetaAlphaBetaMotifSet();

  /// @brief value constructor
  BetaAlphaBetaMotifSet( BetaAlphaBetaMotifs const & bab_motifs );

  /// @brief value constructor
  BetaAlphaBetaMotifSet( SS_Info2_COP const ssinfo, SheetSetCOP const sheet_set );

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

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


public://


  /// @brief
  void push_back( BetaAlphaBetaMotifOP const bop );

  /// @brief
  void clear();

  /// @brief
  Size size() const { return bab_motifs_.size(); }


public:// accessor


  /// @brief
  BetaAlphaBetaMotifs const & bab_motifs() const;

  /// @brief
  BetaAlphaBetaMotifOP bab_motif( Size const & i ) const;

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


public:


  /// @brief
  void set_babmotifs( SS_Info2_COP const ssinfo,  SheetSetCOP const sheet_set );

  /// @brief
  void calc_geometry( SS_Info2_COP const ssinfo,  SheetSetCOP const sheet_set );


private:

  BetaAlphaBetaMotifs bab_motifs_;

};

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

#endif