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38 * Implements functionality for nbnxn_pairlist_set_t.
40 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_nbnxm
46 #include "pairlistset.h"
48 #include "gromacs/nbnxm/nbnxm.h"
49 #include "gromacs/nbnxm/nbnxm_geometry.h"
50 #include "gromacs/nbnxm/pairlist.h"
51 #include "gromacs/utility/gmxassert.h"
55 NbnxnListParameters::NbnxnListParameters(const Nbnxm::KernelType kernelType,
57 useDynamicPruning(false),
63 if (!Nbnxm::kernelTypeUsesSimplePairlist(kernelType))
65 pairlistType = PairlistType::Hierarchical8x8;
69 switch (Nbnxm::JClusterSizePerKernelType[kernelType])
72 pairlistType = PairlistType::Simple4x2;
75 pairlistType = PairlistType::Simple4x4;
78 pairlistType = PairlistType::Simple4x8;
81 GMX_RELEASE_ASSERT(false, "Kernel type does not have a pairlist type");
86 nbnxn_pairlist_set_t::nbnxn_pairlist_set_t(const NbnxnListParameters &listParams) :
89 // TODO move this into this constructor
90 nbnxn_init_pairlist_set(this);
93 int nbnxnNumStepsWithPairlist(const nonbonded_verlet_t &nbv,
94 const Nbnxm::InteractionLocality iLocality,
97 return step - nbv.pairlistSet(iLocality).outerListCreationStep;
100 bool nbnxnIsDynamicPairlistPruningStep(const nonbonded_verlet_t &nbv,
101 const Nbnxm::InteractionLocality iLocality,
104 return nbnxnNumStepsWithPairlist(nbv, iLocality, step) % nbv.listParams->nstlistPrune == 0;