atc = &(pme->atc[0]);
atc->x = coordinates;
atc->coefficient = charges;
- gmx_pme_reinit_atoms(pme, atomCount, charges.data(), nullptr);
+ gmx_pme_reinit_atoms(pme, atomCount, charges, {});
/* With decomposition there would be more boilerplate atc code here, e.g. do_redist_pos_coeffs */
break;
atc = &(pme->atc[0]);
// We need to set atc->n for passing the size in the tests
atc->setNumAtoms(atomCount);
- gmx_pme_reinit_atoms(pme, atomCount, charges.data(), nullptr);
+ gmx_pme_reinit_atoms(pme, atomCount, charges, {});
stateGpu->reinit(atomCount, atomCount);
stateGpu->copyCoordinatesToGpu(arrayRefFromArray(coordinates.data(), coordinates.size()),