mol_writer.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
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/// @file   core/chemical/sdf/mol_writer.hh
/// @author Sam DeLuca

#ifndef INCLUDED_core_chemical_sdf_mol_writer_hh
#define INCLUDED_core_chemical_sdf_mol_writer_hh

#include <core/chemical/sdf/mol_writer.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
// AUTO-REMOVED #include <utility/io/ozstream.hh>
#include <core/types.hh>
#include <list>

#include <utility/io/ozstream.fwd.hh>
#include <string>

namespace core {
namespace chemical {
namespace sdf {



class MolWriter
{
public:
  MolWriter();
  void output_residue(utility::io::ozstream & output_stream, core::conformation::ResidueCOP residue);
  void output_residue(utility::io::ozstream & output_stream, core::chemical::ResidueTypeOP residue_type);

  void output_residue(std::string const file_name,core::conformation::ResidueCOP residue);
  void output_residue(std::string const file_name, core::chemical::ResidueTypeOP residue_type);

private:

  std::list<std::string> compose_metadata(core::conformation::ResidueCOP residue);
  std::list<std::string> compose_ctab(core::conformation::ResidueCOP residue);
  std::list<std::string> compose_atoms(core::conformation::ResidueCOP residue);
  std::list<std::string> compose_bonds(core::conformation::ResidueCOP residue);
  std::list<std::string> compose_typeinfo(core::conformation::ResidueCOP residue);
  std::list<std::string> compose_nbr_atom(core::conformation::ResidueCOP residue);

  //utility::io::ozstream output_stream_;
  std::string const line_header_;
};

}
}
}

#endif /* MOL_WRITER_HH_ */