#include "gromacs/utility/smalloc.h"
void init_disres(FILE* fplog,
- const gmx_mtop_t* mtop,
+ const gmx_mtop_t& mtop,
t_inputrec* ir,
DisResRunMode disResRunMode,
DDRole ddRole,
type = (*il)[F_DISRES].iatoms[fa];
np++;
- npair = mtop->ffparams.iparams[type].disres.npair;
+ npair = mtop.ffparams.iparams[type].disres.npair;
if (np == npair)
{
dd->nres += (ir->eDisre == DistanceRestraintRefinement::Ensemble ? 1 : nmol);