t_nrnb* nrnb,
gmx_wallcycle* wcycle,
t_forcerec* fr,
- const gmx_mtop_t* global_top,
+ const gmx_mtop_t& global_top,
Constraints* constr) :
energyReductionStep_(-1),
virialReductionStep_(-1),
energyData_(energyData),
localTopology_(nullptr),
freeEnergyPerturbationData_(freeEnergyPerturbationData),
- vcm_(global_top->groups, *inputrec),
+ vcm_(global_top.groups, *inputrec),
signals_(signals),
fplog_(fplog),
mdlog_(mdlog),
energyData_->needToSumEkinhOld(),
flags | (shouldCheckNumberOfBondedInteractions_ ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
checkNumberOfBondedInteractions(
- mdlog_, cr_, totalNumberOfBondedInteractions_, *top_global_, localTopology_, x, box, &shouldCheckNumberOfBondedInteractions_);
+ mdlog_, cr_, totalNumberOfBondedInteractions_, top_global_, localTopology_, x, box, &shouldCheckNumberOfBondedInteractions_);
if (flags & CGLO_STOPCM && !isInit)
{
process_and_stopcm_grp(fplog_, &vcm_, *mdAtoms_->mdatoms(), x, v);