8 #ifndef MOLECULARMECHANICS_BONDSEVALUATOR_H
9 #define MOLECULARMECHANICS_BONDSEVALUATOR_H
18 class InteractionTermEliminator;
22 class AtomicSecondDerivativeCollection;
25 namespace MolecularMechanics {
49 std::vector<BondedTerm> bonds_;
54 #endif // MOLECULARMECHANICS_BONDSEVALUATOR_H
void setBondTerms(std::vector< BondedTerm > &&bondTerms)
Sets a vector of instances of the BondedTerm class.
Definition: BondsEvaluator.cpp:27
BondsEvaluator(const Utils::PositionCollection &positions)
Constructor from positions.
Definition: BondsEvaluator.cpp:14
double evaluate(Utils::AtomicSecondDerivativeCollection &derivatives)
This function evaluates and returns the energy for all bonded interactions and updates the derivative...
Definition: BondsEvaluator.cpp:17
This class handles the elimination of MM interaction terms, which are already covered by the QM calcu...
Definition: InteractionTermEliminator.h:39
BondsEvaluator BondsEvaluator.h.
Definition: BondsEvaluator.h:30