PcsInputFile.cc

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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/methods/pcs2/PcsInputFile.cc
 ///
 /// @brief Read all input from a .npc input file, and hold the data in the class
 /// One file per lanthanide data
 ///
 /// @detailed
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified February 2010
 ////////////////////////////////////////////////


// Unit headers
#include <protocols/scoring/methods/pcs2/PcsInputFile.hh>

// Package headers

// Project headers
#include <basic/Tracer.hh>

// Utility headers
#include <utility/exit.hh>

// Numeric headers

// Objexx headers

// C++ headers
#include <fstream>
#include <iostream>

#include <utility/vector1.hh>


namespace protocols{
namespace scoring{
namespace methods{
namespace pcs2{

basic::Tracer TR_PcsInputFile("protocols.scoring.methods.pcs.PcsInputFile");

PcsInputFile::PcsInputFile():
  filename_(""), weight_(0)
{
  utility_exit_with_message( "You shouldn't call the empty constructor for PcsInputFile class" );
}

PcsInputFile::~PcsInputFile(){
}

PcsInputFile::PcsInputFile(PcsInputFile const & other):
  filename_(other.filename_), weight_(other.weight_)
{
  PcsInputLine_all_ = other.PcsInputLine_all_;
}

PcsInputFile &
PcsInputFile::operator=( PcsInputFile const & other ){
  if ( this != &other ) {
    PcsInputLine_all_ = other.PcsInputLine_all_;
  }
  return *this;
}

std::string
PcsInputFile::get_filename() const{
  return(filename_);
}

core::Real
PcsInputFile::get_weight() const{
  return(weight_);
}

  PcsInputFile::PcsInputFile(std::string const & filename, core::Real const my_weight):
  filename_(std::string(filename)), weight_(my_weight)
{
  read_PCS_file();
}

void
PcsInputFile::read_PCS_file(){
  core::Size residue_num;
  std::string atom_name;
  core::Real PCS_experimental;
  core::Real PCS_tolerance;
  std::ifstream myfile;
  std::string line;
  core::Size line_number(0);

  TR_PcsInputFile << "Opening file '" << get_filename().c_str() << "'" << std::endl;
  myfile.open (get_filename().c_str(), std::ios::in);
  if (!myfile.is_open ()){
    std::cerr << "Unable to open the file '" << get_filename().c_str()  <<"'" << std::endl;
    utility_exit();
  }

  while( getline( myfile, line ) ) {
    line_number++;
    std::istringstream line_stream( line ,std::istringstream::in);
    if( (line_stream >> residue_num >> atom_name >> PCS_experimental >> PCS_tolerance).fail()){
      TR_PcsInputFile << "Ignoring line " <<line_number << ": `" << line << "` from file " << get_filename() <<std::endl;
      continue;
    }

    PcsInputLine_all_.push_back( PcsInputLine( residue_num, atom_name, PCS_experimental, PCS_tolerance ) );
  }

  myfile.close();
}

utility::vector1<PcsInputLine> &
PcsInputFile::get_PcsInputLine_all(){
  return (PcsInputLine_all_);
}

std::ostream &
operator<<(std::ostream& out, const PcsInputFile &me){
  utility::vector1<PcsInputLine>::iterator it;
  utility::vector1<PcsInputLine> pcs_i_l_a;
  pcs_i_l_a = me.PcsInputLine_all_;
  core::Size i, n;

  i = 1;
  n = pcs_i_l_a.size();
  out<< "Found the following " << n << " PCS value in the file " << me.get_filename() << std::endl;
  for ( it = pcs_i_l_a.begin(); it != pcs_i_l_a.end(); ++it){

    if( (i == 1) || (i == 2)){
      out << *it;
      i++;
      continue;
    }
    if( i == (n-1) ){
      out << std::endl;
      out << *it;
      i++;
      continue;
    }
    if( i == (n) ){
      out << *it;
      i++;
      continue;
    }
    out << ".";
    i++;
  }

  return out;
}

}//namespace pcs2
}//namespace methods
}//namespace scoring
}//namespace protocols