sdf_parser.hh

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

/// @file core/chemical/sdf/sdf_parser.hh
///
/// @brief sdf file parser header
/// @author Sam DeLuca


#ifndef INCLUDED_core_chemical_sdf_sdf_parser_HH
#define INCLUDED_core_chemical_sdf_sdf_parser_HH

#include <core/chemical/sdf/sdf_parser.fwd.hh>
#include <core/chemical/ResidueType.hh>


#include <map>
#include <string>
#include <utility/vector1.hh>

namespace core {
namespace chemical {
namespace sdf {

class SDFParser {
public:
  SDFParser(utility::vector1<std::string> file_vector);
  void SplitSDF();
  core::Size GetNumberOfResidues();
  void GenerateResidues();
  core::chemical::ResidueTypeOP GetResidueByName(std::string name);
  utility::vector1<std::string> GetResidueNameVector();

private:
  std::map<std::string,utility::vector1<std::string> > extended_data_map_;
  std::map<std::string,utility::vector1<std::string> > mol_file_map_;
  utility::vector1<std::string> file_vector_;

  std::map<std::string,core::chemical::ResidueTypeOP> molecule_map_;
  utility::vector1<std::string> molecule_name_vector_;
};

}
}
}

#endif /* SDF_PARSER_HH_ */