gmx::IMDOutputProvider* outputProvider,
const gmx::MdModulesNotifier& mdModulesNotifier,
const t_inputrec* ir,
- const gmx_mtop_t* top_global,
+ const gmx_mtop_t& top_global,
const gmx_output_env_t* oenv,
gmx_wallcycle_t wcycle,
const gmx::StartingBehavior startingBehavior,
gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
if (filemode[0] == 'w')
{
- gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
+ gmx_tng_prepare_low_prec_writing(of->tng_low_prec, &top_global, ir);
}
bCiteTng = TRUE;
break;
gmx_tng_open(filename, filemode[0], &of->tng);
if (filemode[0] == 'w')
{
- gmx_tng_prepare_md_writing(of->tng, top_global, ir);
+ gmx_tng_prepare_md_writing(of->tng, &top_global, ir);
}
bCiteTng = TRUE;
break;
trajectory-writing routines later. Also, XTC writing needs
to know what (and how many) atoms might be in the XTC
groups, and how to look up later which ones they are. */
- of->natoms_global = top_global->natoms;
- of->groups = &top_global->groups;
+ of->natoms_global = top_global.natoms;
+ of->groups = &top_global.groups;
of->natoms_x_compressed = 0;
- for (i = 0; (i < top_global->natoms); i++)
+ for (i = 0; (i < top_global.natoms); i++)
{
if (getGroupType(*of->groups, SimulationAtomGroupType::CompressedPositionOutput, i) == 0)
{
if (ir->nstfout && DOMAINDECOMP(cr))
{
- snew(of->f_global, top_global->natoms);
+ snew(of->f_global, top_global.natoms);
}
}