#include <gromacs/nbnxm/pairlistsets.h>

Description

Contains sets of pairlists.

Public Member Functions
	PairlistSets (const PairlistParams &pairlistParams, bool haveMultipleDomains, int minimumIlistCountForGpuBalancing, PinningPolicy pinPolicy)
	Constructor.

void	construct (InteractionLocality iLocality, PairSearch pairSearch, nbnxn_atomdata_t nbat, const ListOfLists< int > &exclusions, bool includeAllPairs, int64_t step, t_nrnb *nrnb)
	Construct the pairlist set for the given locality.

void	dispatchPruneKernel (InteractionLocality iLocality, const nbnxn_atomdata_t *nbat, ArrayRef< const RVec > shift_vec)
	Dispatches the dynamic pruning kernel for the given locality.

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

int	numStepsWithPairlist (int64_t step) const
	Returns the number of steps performed with the current pair list.

bool	isDynamicPruningStepCpu (int64_t step) const
	Returns whether step is a dynamic list pruning step, for CPU lists.

bool	isDynamicPruningStepGpu (int64_t step) const
	Returns whether step is a dynamic list pruning step, for GPU lists.

void	changePairlistRadii (real rlistOuter, real rlistInner)
	Changes the pair-list outer and inner radius.

const PairlistSet &	pairlistSet (InteractionLocality iLocality) const
	Returns the pair-list set for the given locality.

const PlainPairlist &	plainPairlist (real range, const nbnxn_atomdata_t &nbat, ArrayRef< const int > atomIndices)
	Returns a plain pairlist containing all pairs in the lists on this domain except for exclusions.

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

Public Member Functions