SfamParameterParser.h

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#ifndef MOLECULARMECHANICS_SFAMPARAMETERPARSER_H
#define MOLECULARMECHANICS_SFAMPARAMETERPARSER_H

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

namespace Scine {
namespace MolecularMechanics {
class SfamParameters;
class AtomTypesHolder;

class SfamParameterParser {
 public:
  SfamParameterParser(std::string filename, const AtomTypesHolder& atomTypes);

  std::unique_ptr<SfamParameters> parseParameters();

 private:
  bool parse(SfamParameters& parameters);
  bool parseBonds(std::istream& in, SfamParameters& parameters);
  bool parseAngles(std::istream& in, SfamParameters& parameters);
  bool parseDihedrals(std::istream& in, SfamParameters& parameters);
  bool parseImproperDihedrals(std::istream& in, SfamParameters& parameters);
  bool parseCharges(std::istream& in, SfamParameters& parameters);
  bool parseNonCovalentParameters(std::istream& in, SfamParameters& parameters);
  bool parseC6Parameters(std::istream& in, SfamParameters& parameters);

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

  std::string parameterFile_;
  int nAtoms_;
  const AtomTypesHolder& atomTypes_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_SFAMPARAMETERPARSER_H