double totalMassB = 0.0;
md->haveVsites = FALSE;
- gmx_mtop_atomloop_block_t aloop = gmx_mtop_atomloop_block_init(&mtop);
+ gmx_mtop_atomloop_block_t aloop = gmx_mtop_atomloop_block_init(mtop);
const t_atom* atom;
int nmol;
while (gmx_mtop_atomloop_block_next(aloop, &atom, &nmol))
}
}
- md->bOrires = (gmx_mtop_ftype_count(&mtop, F_ORIRES) != 0);
+ md->bOrires = (gmx_mtop_ftype_count(mtop, F_ORIRES) != 0);
return mdAtoms;
}
{
ag = index[i];
}
- const t_atom& atom = mtopGetAtomParameters(&mtop, ag, &molb);
+ const t_atom& atom = mtopGetAtomParameters(mtop, ag, &molb);
if (md->cFREEZE)
{