QmmmHessianEvaluator.h

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#ifndef SWOOSE_QMMM_QMMMHESSIANEVALUATOR_H
#define SWOOSE_QMMM_QMMMHESSIANEVALUATOR_H

#include <Core/Interfaces/Calculator.h>
#include <Utils/DataStructures/PartialHessian.h>
#include <memory>

namespace Scine {

namespace Utils {
class AtomCollection;
} // namespace Utils

namespace Qmmm {

class QmmmHessianEvaluator {
 public:
  QmmmHessianEvaluator(std::shared_ptr<Core::Calculator> qmCalculator, const std::vector<int>& listOfQmAtoms);

  Utils::PartialHessian calculatePartialHessian();

 private:
  std::shared_ptr<Core::Calculator> qmCalculator_;
  const std::vector<int>& listOfQmAtoms_;
};

} // namespace Qmmm
} // namespace Scine

#endif // SWOOSE_QMMM_QMMMHESSIANEVALUATOR_H