#include <gromacs/nbnxm/pairlistset.h>

Description

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

Public Member Functions
	PairlistSet (const PairlistParams &listParams, PinningPolicy pinPolicy)
	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, bool includeAllPairs, 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.

const AtomPairlist &	fepGpuList () const
	Returns a reference to the GPU fep pairlist.

const PairlistParams &	params () const
	Returns the pair list parameters.

ArrayRef< const std::unique_ptr< AtomPairlist > >	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.

void	appendPlainPairlist (PlainPairlist *plainPairlist, real range, const nbnxn_atomdata_t &nbat, ArrayRef< const int > atomIndices)
	Appends the contents of our pairlists, except for exclusions, to `plainPairlist`. More...

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.

Member Function Documentation

void gmx::PairlistSet::appendPlainPairlist	(	PlainPairlist *	plainPairlist,
		real	range,
		const nbnxn_atomdata_t &	nbat,
		ArrayRef< const int >	atomIndices
	)

Appends the contents of our pairlists, except for exclusions, to plainPairlist.

The atom indices in the plain list are normal, not NBNxM order, atom indices.

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