Gromacs
2024.3
|
#include <gromacs/nbnxm/pairlistsets.h>
Contains sets of pairlists.
Public Member Functions | |
PairlistSets (const PairlistParams &pairlistParams, bool haveMultipleDomains, int minimumIlistCountForGpuBalancing) | |
Constructor. | |
void | construct (gmx::InteractionLocality iLocality, PairSearch *pairSearch, nbnxn_atomdata_t *nbat, const gmx::ListOfLists< int > &exclusions, int64_t step, t_nrnb *nrnb) |
Construct the pairlist set for the given locality. | |
void | dispatchPruneKernel (gmx::InteractionLocality iLocality, const nbnxn_atomdata_t *nbat, gmx::ArrayRef< const gmx::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 (gmx::InteractionLocality iLocality) const |
Returns the pair-list set for the given locality. | |