ScoreFileSilentStruct.cc

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
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//
// (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
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/// @file core/io/silent/ScoreFileSilentStruct.cc
///
/// @brief Representation of PDB files in a silent-file format.
/// @author James Thompson

// C++ Headers
#include <utility>
#include <string>
#include <sstream>

// mini headers
#include <basic/Tracer.hh>
#include <basic/prof.hh>
#include <core/io/silent/SilentStruct.hh>
#include <core/io/silent/silent.fwd.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/EnergyNames.hh>
#include <core/io/silent/SharedSilentData.hh>
#include <core/io/silent/ScoreFileSilentStruct.hh>

#include <core/pose/Pose.hh>

#include <core/conformation/Residue.fwd.hh>

#include <ObjexxFCL/FArray2D.hh>

#include <utility/exit.hh>
// AUTO-REMOVED #include <utility/io/mpistream.hh>

#include <utility/vector1.hh>


namespace core {
namespace io {
namespace silent {

using namespace ObjexxFCL;

static basic::Tracer tr("core.io.silent.ScoreFileSilentStruct");

ScoreFileSilentStruct::ScoreFileSilentStruct(
  core::pose::Pose const & pose,
  std::string tag
) {
  fill_struct( pose, tag );
  decoy_tag( tag );
} // ScoreFileSilentStruct

void ScoreFileSilentStruct::fill_struct(
  core::pose::Pose const & pose,
  std::string tag
) {
  basic::ProfileThis doit( basic::SILENT_FILL_STRUCT );
  energies_from_pose( pose );
  decoy_tag( tag );
  if ( tag == "empty_tag" ) set_tag_from_pose( pose );
  sequence( pose.sequence() );
}

void
ScoreFileSilentStruct::print_header( std::ostream & out ) const {
  print_score_header( out );
}

void ScoreFileSilentStruct::print_conformation( std::ostream & /* out */ ) const {
  // do nothing!
}


bool ScoreFileSilentStruct::init_from_lines(
  utility::vector1< std::string > const & lines,
  SilentFileData & container
) {
  bool success( false );
  using std::string;
  using utility::vector1;

  vector1< std::string > energy_names_;
  vector1< std::string >::const_iterator iter = lines.begin();
  if ( iter->substr(0,9) == "SEQUENCE:" ) iter++; // ignore sequence for now
  if ( iter->substr(0,6) != "SCORE:" ) {
    // get sequence and scorename data from the silent-file data object, because I don't have it!
    EnergyNamesOP enames = EnergyNamesOP(
      static_cast< EnergyNames * > (
        container.get_shared_silent_data( energynames )()
      )
    );

    energy_names_ = enames->energy_names();
  } else {
    // get scorename data from the first two lines provided, put into container
    // for further use by other SilentStruct objects.

    EnergyNamesOP enames( new EnergyNames( *iter ) );
    container.set_shared_silent_data( energynames, enames  );
    energy_names_ = enames->energy_names();
  } // get header information

  success = true;
  return success;
} // init_from_lines

void ScoreFileSilentStruct::fill_pose(
  core::pose::Pose & pose,
  core::chemical::ResidueTypeSet const & /* residue_set */
) const {
  basic::ProfileThis doit( basic::SILENT_FILL_POSE );

  // put energies into pose!
  energies_into_pose( pose );
} // fill_pose

Real ScoreFileSilentStruct::get_debug_rmsd() {
  tr.Error << "get_debug_rmsd stubbed out!" << std::endl;
  return 0.0;
}

ObjexxFCL::FArray2D< Real >
ScoreFileSilentStruct::get_CA_xyz() const {
  tr.Error << "get_CA_xyz() stubbed out!" << std::endl;
  return ObjexxFCL::FArray2D< Real > ( 3, 1 );
}

ScoreFileSilentStruct & ScoreFileSilentStruct::operator= (
  ScoreFileSilentStruct const &
)
{
  utility_exit_with_message( "called ScoreFileSilentStruct::operator=)" );
  exit(0); //  just to keep the compiler happy
}

} // namespace silent
} // namespace io
} // namespace core