PhiPsiTalosIO.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.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   protocols/frag_picker/PhiPsiTalosIO.hh
/// @brief Class that reads and writes Phi-Psi in TALOS format
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_protocols_frag_picker_PhiPsiTalosIO_hh
#define INCLUDED_protocols_frag_picker_PhiPsiTalosIO_hh

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

#include <string>
#include <map>

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

// boost headers
#include <boost/tuple/tuple.hpp>

#include <utility/vector1_bool.hh>


namespace protocols {
namespace frag_picker {

using namespace core;

class PhiPsiTalosIO {
public:

  PhiPsiTalosIO() {
    first_residue_index_ = 1;
  }

  PhiPsiTalosIO(std::string file_name) {
    first_residue_index_ = 1;
    read(file_name);
  }

  Size get_first_residue_id() const {
    return first_residue_index_;
  }

  Size get_last_residue_id() const {
    return first_residue_index_ + sequence_.length() - 1;
  }

  inline
  std::string const &
  get_sequence() const {
    return sequence_;
  }

  inline
  bool
  has_entry(Size residue_id) const {
    if (entries_.find(residue_id) != entries_.end())
      return true;
    return false;
  }

  inline const boost::tuple<Size, char, Real, Real, Real, Real, Real, Real,
      Size, std::string> get_entry(const Size res_id) {
    return entries_.find(res_id)->second;
  }
  inline Real phi(Size res_id) {
    return entries_.find(res_id)->second.get<2> ();
  }

  inline Real psi(Size res_id) {
    return entries_.find(res_id)->second.get<3> ();
  }

  inline Real d_phi(Size res_id) {
    return entries_.find(res_id)->second.get<4> ();
  }

  inline Real d_psi(Size res_id) {
    return entries_.find(res_id)->second.get<5> ();
  }

  inline Real dist(Size res_id) {
    return entries_.find(res_id)->second.get<6> ();
  }

  inline Real s2(Size res_id) {
    return entries_.find(res_id)->second.get<7> ();
  }

  inline std::string quality(Size res_id) {
    return entries_.find(res_id)->second.get<9> ();
  }

  void write(std::ostream&);
  void read(std::string const&);

private:
  std::string data_format_;
  std::string sequence_;
  utility::vector1<std::string> column_names_;
  Size first_residue_index_;
  Size last_residue_index_;
  std::map<Size, boost::tuple<Size, char, Real, Real, Real, Real, Real, Real,
      Size, std::string> > entries_;
  void print_sequence(std::string const &, std::ostream &) const;
};

} // frag_picker
} // protocols

#endif /* INCLUDED_protocols_frag_picker_PhiPsiTalosIO_HH */