GaffParameterParser.h

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#ifndef MOLECULARMECHANICS_GAFFPARAMETERPARSER_H
#define MOLECULARMECHANICS_GAFFPARAMETERPARSER_H

#include <istream>
#include <memory>
#include <regex>
#include <string>
#include <unordered_map>
#include <vector>

namespace Scine {
namespace MolecularMechanics {
class GaffParameters;

class GaffParameterParser {
 public:
  explicit GaffParameterParser(std::string filename);

  std::unique_ptr<GaffParameters> parseParameters();

 private:
  void parse(GaffParameters& parameters);
  void parseFirstLine(std::istream& in);
  void parseAtomTypesInfo(std::istream& in, GaffParameters& parameters);
  void parseHydrophilicAtomSymbols(std::istream& in, GaffParameters& parameters);
  void parseBonds(std::istream& in, GaffParameters& parameters);
  void parseAngles(std::istream& in, GaffParameters& parameters);
  void parseDihedrals(std::istream& in, GaffParameters& parameters);
  void parseImproperDihedrals(std::istream& in, GaffParameters& parameters);
  void parseHBond1012(std::istream& in, GaffParameters& parameters);
  void parseLennardJones(std::istream& in, GaffParameters& parameters);

  // Checks whether a regex iterator is valid; throws exception if not.
  void checkIter(const std::sregex_token_iterator& iter);

  std::string parameterFile_;
  std::unordered_map<std::string, double> atomicMasses_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_GAFFPARAMETERPARSER_H