{
// NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
return std::unique_ptr<ModularSimulator>(new ModularSimulator(
- std::make_unique<LegacySimulatorData>(
- simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_,
- simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames,
- simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_,
- simulatorConfig_->startingBehavior_, constraintsParam_->vsite,
- constraintsParam_->constr, constraintsParam_->enforcedRotation,
- boxDeformation_->deform, simulatorModules_->outputProvider,
- simulatorModules_->mdModulesNotifier, legacyInput_->inputrec,
- interactiveMD_->imdSession, centerOfMassPulling_->pull_work, ionSwapping_->ionSwap,
- topologyData_->top_global, simulatorStateData_->globalState_p,
- simulatorStateData_->observablesHistory_p, topologyData_->mdAtoms,
- profiling_->nrnb, profiling_->wallCycle, legacyInput_->forceRec,
- simulatorStateData_->enerdata_p, simulatorStateData_->ekindata_p,
- simulatorConfig_->runScheduleWork_, *replicaExchangeParameters_,
- membedHolder_->membed(), profiling_->walltimeAccounting,
- std::move(stopHandlerBuilder_), simulatorConfig_->mdrunOptions_.rerun),
+ std::make_unique<LegacySimulatorData>(simulatorEnv_->fplog_,
+ simulatorEnv_->commRec_,
+ simulatorEnv_->multisimCommRec_,
+ simulatorEnv_->logger_,
+ legacyInput_->numFile,
+ legacyInput_->filenames,
+ simulatorEnv_->outputEnv_,
+ simulatorConfig_->mdrunOptions_,
+ simulatorConfig_->startingBehavior_,
+ constraintsParam_->vsite,
+ constraintsParam_->constr,
+ constraintsParam_->enforcedRotation,
+ boxDeformation_->deform,
+ simulatorModules_->outputProvider,
+ simulatorModules_->mdModulesNotifier,
+ legacyInput_->inputrec,
+ interactiveMD_->imdSession,
+ centerOfMassPulling_->pull_work,
+ ionSwapping_->ionSwap,
+ topologyData_->top_global,
+ simulatorStateData_->globalState_p,
+ simulatorStateData_->observablesHistory_p,
+ topologyData_->mdAtoms,
+ profiling_->nrnb,
+ profiling_->wallCycle,
+ legacyInput_->forceRec,
+ simulatorStateData_->enerdata_p,
+ simulatorStateData_->ekindata_p,
+ simulatorConfig_->runScheduleWork_,
+ *replicaExchangeParameters_,
+ membedHolder_->membed(),
+ profiling_->walltimeAccounting,
+ std::move(stopHandlerBuilder_),
+ simulatorConfig_->mdrunOptions_.rerun),
std::move(modularSimulatorCheckpointData_)));
}
// NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
- return std::unique_ptr<LegacySimulator>(new LegacySimulator(
- simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_,
- simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames,
- simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_,
- simulatorConfig_->startingBehavior_, constraintsParam_->vsite,
- constraintsParam_->constr, constraintsParam_->enforcedRotation, boxDeformation_->deform,
- simulatorModules_->outputProvider, simulatorModules_->mdModulesNotifier,
- legacyInput_->inputrec, interactiveMD_->imdSession, centerOfMassPulling_->pull_work,
- ionSwapping_->ionSwap, topologyData_->top_global, simulatorStateData_->globalState_p,
- simulatorStateData_->observablesHistory_p, topologyData_->mdAtoms, profiling_->nrnb,
- profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p,
- simulatorStateData_->ekindata_p, simulatorConfig_->runScheduleWork_,
- *replicaExchangeParameters_, membedHolder_->membed(), profiling_->walltimeAccounting,
- std::move(stopHandlerBuilder_), simulatorConfig_->mdrunOptions_.rerun));
+ return std::unique_ptr<LegacySimulator>(new LegacySimulator(simulatorEnv_->fplog_,
+ simulatorEnv_->commRec_,
+ simulatorEnv_->multisimCommRec_,
+ simulatorEnv_->logger_,
+ legacyInput_->numFile,
+ legacyInput_->filenames,
+ simulatorEnv_->outputEnv_,
+ simulatorConfig_->mdrunOptions_,
+ simulatorConfig_->startingBehavior_,
+ constraintsParam_->vsite,
+ constraintsParam_->constr,
+ constraintsParam_->enforcedRotation,
+ boxDeformation_->deform,
+ simulatorModules_->outputProvider,
+ simulatorModules_->mdModulesNotifier,
+ legacyInput_->inputrec,
+ interactiveMD_->imdSession,
+ centerOfMassPulling_->pull_work,
+ ionSwapping_->ionSwap,
+ topologyData_->top_global,
+ simulatorStateData_->globalState_p,
+ simulatorStateData_->observablesHistory_p,
+ topologyData_->mdAtoms,
+ profiling_->nrnb,
+ profiling_->wallCycle,
+ legacyInput_->forceRec,
+ simulatorStateData_->enerdata_p,
+ simulatorStateData_->ekindata_p,
+ simulatorConfig_->runScheduleWork_,
+ *replicaExchangeParameters_,
+ membedHolder_->membed(),
+ profiling_->walltimeAccounting,
+ std::move(stopHandlerBuilder_),
+ simulatorConfig_->mdrunOptions_.rerun));
}
void SimulatorBuilder::add(MembedHolder&& membedHolder)