Nbnxm::KernelSetup kernelSetup = getKernelSetup(options);
PairlistParams pairlistParams(kernelSetup.kernelType, false, options.pairlistCutoff, false);
- Nbnxm::GridSet gridSet(PbcType::Xyz, false, nullptr, nullptr, pairlistParams.pairlistType,
- false, numThreads, pinPolicy);
- auto pairlistSets = std::make_unique<PairlistSets>(pairlistParams, false, 0);
- auto pairSearch =
- std::make_unique<PairSearch>(PbcType::Xyz, false, nullptr, nullptr,
- pairlistParams.pairlistType, false, numThreads, pinPolicy);
+ Nbnxm::GridSet gridSet(
+ PbcType::Xyz, false, nullptr, nullptr, pairlistParams.pairlistType, false, numThreads, pinPolicy);
+ auto pairlistSets = std::make_unique<PairlistSets>(pairlistParams, false, 0);
+ auto pairSearch = std::make_unique<PairSearch>(
+ PbcType::Xyz, false, nullptr, nullptr, pairlistParams.pairlistType, false, numThreads, pinPolicy);
auto atomData = std::make_unique<nbnxn_atomdata_t>(pinPolicy);
// Needs to be called with the number of unique ParticleTypes
- nbnxn_atomdata_init(gmx::MDLogger(), atomData.get(), kernelSetup.kernelType, combinationRule,
- numParticleTypes, nonbondedParameters_, 1, numThreads);
+ nbnxn_atomdata_init(gmx::MDLogger(),
+ atomData.get(),
+ kernelSetup.kernelType,
+ combinationRule,
+ numParticleTypes,
+ nonbondedParameters_,
+ 1,
+ numThreads);
// Put everything together
- auto nbv = std::make_unique<nonbonded_verlet_t>(std::move(pairlistSets), std::move(pairSearch),
- std::move(atomData), kernelSetup, nullptr,
- nullWallcycle);
+ auto nbv = std::make_unique<nonbonded_verlet_t>(
+ std::move(pairlistSets), std::move(pairSearch), std::move(atomData), kernelSetup, nullptr, nullWallcycle);
gmxForceCalculator_->nbv_ = std::move(nbv);
}
gmxForceCalculator_->interactionConst_->epsfac = 0;
}
- calc_rffac(nullptr, gmxForceCalculator_->interactionConst_->epsilon_r,
+ calc_rffac(nullptr,
+ gmxForceCalculator_->interactionConst_->epsilon_r,
gmxForceCalculator_->interactionConst_->epsilon_rf,
gmxForceCalculator_->interactionConst_->rcoulomb,
&gmxForceCalculator_->interactionConst_->k_rf,
{
gmx::ListOfLists<int> exclusions(std::move(exclusionLists.ListRanges),
std::move(exclusionLists.ListElements));
- gmxForceCalculator_->nbv_->constructPairlist(gmx::InteractionLocality::Local, exclusions, 0,
- gmxForceCalculator_->nrnb_.get());
+ gmxForceCalculator_->nbv_->constructPairlist(
+ gmx::InteractionLocality::Local, exclusions, 0, gmxForceCalculator_->nrnb_.get());
}