#include <gromacs/nbnxm/pairlistset.h>

Description

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

Public Member Functions
	PairlistSet (const PairlistParams &listParams)
	Constructor: initializes the pairlist set as empty.

void	constructPairlists (InteractionLocality locality, const GridSet &gridSet, ArrayRef< PairsearchWork > searchWork, nbnxn_atomdata_t nbat, const ListOfLists< int > &exclusions, 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, ArrayRef< const RVec > shift_vec)
	Dispatch the kernel for dynamic pairlist pruning.

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.

ArrayRef< const std::unique_ptr< t_nblist > >	fepLists () const
	Returns the lists of free-energy pairlists, empty when nonbonded interactions are not perturbed.

int	numPerturbedExclusionsWithinRlist () const
	Returns the number of perturbed excluded pairs that are within distance rlist.

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:

Public Member Functions