bool isMasterRank,
ObservablesHistory* observablesHistory,
StartingBehavior startingBehavior,
- bool simulationsShareState) :
+ bool simulationsShareState,
+ pull_t* pullWork) :
element_(std::make_unique<Element>(this, isMasterRank)),
isMasterRank_(isMasterRank),
forceVirialStep_(-1),
mdModulesNotifiers_(mdModulesNotifiers),
groups_(&globalTopology.groups),
observablesHistory_(observablesHistory),
- simulationsShareState_(simulationsShareState)
+ simulationsShareState_(simulationsShareState),
+ pullWork_(pullWork)
{
clear_mat(forceVirial_);
clear_mat(shakeVirial_);
void EnergyData::setup(gmx_mdoutf* outf)
{
- pull_t* pull_work = nullptr;
- energyOutput_ = std::make_unique<EnergyOutput>(mdoutf_get_fp_ene(outf),
+ energyOutput_ = std::make_unique<EnergyOutput>(mdoutf_get_fp_ene(outf),
top_global_,
*inputrec_,
- pull_work,
+ pullWork_,
mdoutf_get_fp_dhdl(outf),
false,
startingBehavior_,
mdAtoms_->mdatoms()->tmass,
enerd_,
inputrec_->fepvals.get(),
- inputrec_->expandedvals.get(),
statePropagatorData_->constPreviousBox(),
PTCouplingArrays({ parrinelloRahmanBoxVelocities_ ? parrinelloRahmanBoxVelocities_() : nullMatrix,
{},
StatePropagatorData gmx_unused* statePropagatorData,
EnergyData* energyData,
FreeEnergyPerturbationData gmx_unused* freeEnergyPerturbationData,
- GlobalCommunicationHelper gmx_unused* globalCommunicationHelper)
+ GlobalCommunicationHelper gmx_unused* globalCommunicationHelper,
+ ObservablesReducer* /*observablesReducer*/)
{
return energyData->element();
}