PseudocontactShiftInput.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.

 //////////////////////////////////////////////
 /// @begin
 ///
 /// @file protocols/scoring/PseudocontactShiftInput.hh
 ///
 /// @brief Read input .npc input file
 ///
 /// @detailed The following classes are responsable to read / parse the PCS input file (.npc format)
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified June 2009
 ////////////////////////////////////////////////


#ifndef INCLUDED_protocols_scoring_methods_pcs_PseudocontactShiftInput_hh
#define INCLUDED_protocols_scoring_methods_pcs_PseudocontactShiftInput_hh

// Package headers

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

// Utility headers

// Numeric headers

// Objexx headers

// C++ headers
#include <string>
#include <map>

#include <utility/vector1_bool.hh>


namespace protocols{
namespace scoring{
namespace methods{
namespace pcs{

///////////////////////////////////////////////////////////////////////////
/// @brief PCS_line_data class: hold a line of the input file information (.npc format)
/// One PCS_line_data per line in the input file
class PCS_line_data {

public:
  PCS_line_data();

  ~PCS_line_data();

  PCS_line_data(PCS_line_data const & other);

  PCS_line_data &
  operator=( PCS_line_data const & other );

  PCS_line_data(
                core::Size const residue_num,
                std::string const atom_name,
                core::Real const PCS_experimental,
                core::Real const PCS_tolerance
                );

  core::Size
  residue_num() const;

  std::string
  atom_name() const;

  core::Real
  PCS_experimental() const;

  core::Real
  PCS_tolerance() const;

  friend std::ostream &
  operator<<(std::ostream& out, const PCS_line_data &PCS_l_d);

private:
  core::Size const residue_num_;
  std::string const atom_name_;
  core::Real const PCS_experimental_;
  core::Real const PCS_tolerance_;
};


//////////////////////////////////////////////////////////
/// @brief PCS_file_data contain all the information of a .npc file
/// one per lanthanide.
class PCS_file_data {
private:
  std::string const filename_;
  utility::vector1<PCS_line_data> PCS_data_line_all_;
  core::Real const weight_;

  void
  read_PCS_file();

public:
private:
  PCS_file_data();
public:
  ~PCS_file_data();

  PCS_file_data(PCS_file_data const & other);

  PCS_file_data &
  operator=( PCS_file_data const & other );

  PCS_file_data(std::string const & filename, core::Real const my_weight );

  std::string
  get_filename() const;

  core::Real
  get_weight() const;

  utility::vector1<PCS_line_data> &
  get_PCS_data_line_all_reference();

  friend std::ostream &
  operator<<(std::ostream& out, const PCS_file_data &PCS_f_d);
};


//////////////////////////////////////////////////////////////
/// @brief PCS_data_input contain all the input information for the PCS.
/// This includes all the information from the .npc files
class PCS_data_input {
private:
  std::map< std::string, PCS_file_data > PCS_filename_and_data_;

public:
  PCS_data_input();

  ~PCS_data_input();

  PCS_data_input(PCS_data_input const & other);

  PCS_data_input &
  operator=( PCS_data_input const & other );

  PCS_data_input(utility::vector1<std::string> const & filenames,  utility::vector1<core::Real> const & weight);

  std::map< std::string, PCS_file_data > &
  get_PCS_data_input_reference();

  friend std::ostream &
  operator<<(std::ostream& out, const PCS_data_input &PCS_d_i);

};

class PCS_data_input_manager {

private:
  PCS_data_input_manager();

  static PCS_data_input_manager * instance_;
  std::map<std::string, PCS_data_input> file_2_data_map_;

public:
  static
  PCS_data_input_manager *
  get_instance();

  PCS_data_input
  get_input_data(utility::vector1<std::string> const & filenames, utility::vector1<core::Real> const & vec_weight);
};




}//namespace pcs
}//namespace methods
}//namespace scoring
}//namespace protocols

#endif