AtomicInformationReader.h

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#ifndef MMPARAMETRIZATION_ATOMICINFORMATIONREADER_H
#define MMPARAMETRIZATION_ATOMICINFORMATIONREADER_H

#include <map>
#include <string>

namespace Scine {

namespace Core {
struct Log;
} // namespace Core

namespace SwooseUtilities {

class AtomicInformationReader {
 public:
  explicit AtomicInformationReader(Core::Log& log);
  void read(const std::string& filename, std::map<int, int>& formalCharges, std::map<int, int>& unpairedElectrons,
            int numberOfAtoms);
  std::pair<int, int> read(const std::string& filename, int numberOfAtoms);

 private:
  // The logger.
  Core::Log& log_;
};

} // namespace SwooseUtilities
} // namespace Scine

#endif // MMPARAMETRIZATION_ATOMICINFORMATIONREADER_H