GaffPotentialTermsGenerator.h

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#ifndef MOLECULARMECHANICS_GAFFPOTENTIALTERMSGENERATOR_H
#define MOLECULARMECHANICS_GAFFPOTENTIALTERMSGENERATOR_H

#include "../Interactions/AngleTerm.h"
#include "../Interactions/BondedTerm.h"
#include "../Interactions/DihedralTerm.h"
#include "../Interactions/ImproperDihedralTerm.h"
#include <vector>

namespace Scine {

namespace Core {
class Log;
} // namespace Core

namespace MolecularMechanics {
class IndexedStructuralTopology;
class AtomTypesHolder;
class GaffParameters;

class GaffPotentialTermsGenerator {
 public:
  GaffPotentialTermsGenerator(int nAtoms, const AtomTypesHolder& atomTypes, const IndexedStructuralTopology& topology,
                              const GaffParameters& parameters, const Utils::PositionCollection& positions, Core::Log& log);

  std::vector<BondedTerm> getBondedTerms();
  std::vector<AngleTerm> getAngleTerms();
  std::vector<DihedralTerm> getDihedralTerms();
  std::vector<DihedralTerm> getImproperDihedralTerms();

 private:
  int nAtoms_;
  const AtomTypesHolder& atomTypesHolder_;
  const IndexedStructuralTopology& topology_;
  const GaffParameters& parameters_;
  const Utils::PositionCollection& positions_;
  // The logger
  Core::Log& log_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_GAFFPOTENTIALTERMSGENERATOR_H