* for initialization and atom-data setup.
*/
void mdAlgorithmsSetupAtomData(const t_commrec* cr,
- const t_inputrec* ir,
+ const t_inputrec& inputrec,
const gmx_mtop_t& top_global,
gmx_localtop_t* top,
t_forcerec* fr,
}
atoms2md(&top_global,
- ir,
+ &inputrec,
numAtomIndex,
usingDomDec ? cr->dd->globalAtomIndices : std::vector<int>(),
numHomeAtoms,
}
else
{
- gmx_mtop_generate_local_top(top_global, top, ir->efep != FreeEnergyPerturbationType::No);
+ gmx_mtop_generate_local_top(top_global, top, inputrec.efep != FreeEnergyPerturbationType::No);
}
if (vsite)