interactions = data.interactions;
box = data.box;
refForces = data.forces;
- // pbc.reset(new PbcHolder(*box));
refEnergies = reduceListedForces(interactions, x, &refForces, NoPbc{});
}
std::vector<gmx::RVec> x;
ListedInteractionData interactions;
std::shared_ptr<Box> box;
- // std::shared_ptr<PbcHolder> pbc;
private:
std::vector<gmx::RVec> refForces;