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PairlistSet Class Reference

#include <gromacs/nbnxm/pairlistset.h>


An object that holds the local or non-local pairlists.

Public Member Functions

 PairlistSet (gmx::InteractionLocality locality, const PairlistParams &listParams)
 Constructor: initializes the pairlist set as empty.
void constructPairlists (const Nbnxm::GridSet &gridSet, gmx::ArrayRef< PairsearchWork > searchWork, nbnxn_atomdata_t *nbat, const t_blocka *excl, int minimumIlistCountForGpuBalancing, t_nrnb *nrnb, SearchCycleCounting *searchCycleCounting)
 Constructs the pairlists in the set using the coordinates in nbat.
void dispatchPruneKernel (const nbnxn_atomdata_t *nbat, const rvec *shift_vec)
 Dispatch the kernel for dynamic pairlist pruning.
gmx::InteractionLocality locality () const
 Returns the locality.
gmx::ArrayRef< const
NbnxnPairlistCpu > 
cpuLists () const
 Returns the lists of CPU pairlists.
const NbnxnPairlistGpu * gpuList () const
 Returns a pointer to the GPU pairlist, nullptr when not present.
gmx::ArrayRef< const
std::unique_ptr< t_nblist > > 
fepLists () const
 Returns the lists of free-energy pairlists, empty when nonbonded interactions are not perturbed.

Public Attributes

int natpair_ljq_
 Total number of atom pairs for LJ+Q kernel.
int natpair_lj_
 Total number of atom pairs for LJ kernel.
int natpair_q_
 Total number of atom pairs for Q kernel.

The documentation for this class was generated from the following files: