kernel_common.h File Reference

#include "gromacs/utility/vectypes.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/utility/real.h"
#include "nbnxm_enums.h"
#include "pairlist.h"

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Description

Declares the nbnxm pair interaction kernel function types and kind counts, also declares utility functions used in nbnxm_kernel.cpp.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Enumerations
enum	{   vdwktLJCUT_COMBGEOM, vdwktLJCUT_COMBLB, vdwktLJCUT_COMBNONE, vdwktLJFORCESWITCH,   vdwktLJPOTSWITCH, vdwktLJEWALDCOMBGEOM, vdwktLJEWALDCOMBLB, vdwktNR = vdwktLJEWALDCOMBLB,   vdwktNR_ref }
	Kinds of Van der Waals treatments in NBNxM SIMD kernels. More...

Functions
enum EwaldExclusionType int typedef void()	gmx::NbnxmKernelFunc (const NbnxnPairlistCpu &nbl, const nbnxn_atomdata_t &nbat, const interaction_const_t &ic, const rvec *shift_vec, nbnxn_atomdata_output_t *out)
	Pair-interaction kernel type that also calculates energies.
CoulombKernelType	gmx::getCoulombKernelType (EwaldExclusionType ewaldExclusionType, CoulombInteractionType coulombInteractionType, bool haveEqualCoulombVwdRadii, bool nbnxmIsDirectCoulombProvider)
	Lookup function for Coulomb kernel type.
int	gmx::getVdwKernelType (NbnxmKernelType kernelType, LJCombinationRule ljCombinationRule, VanDerWaalsType vanDerWaalsType, InteractionModifiers interactionModifiers, LongRangeVdW longRangeVdW)
	Lookup function for Vdw kernel type.
void	gmx::clear_fshift (real *fshift)
	Clears the shift forces.
void	gmx::reduce_energies_over_lists (const nbnxn_atomdata_t *nbat, int nlist, real *Vvdw, real *Vc)
	Reduces the collected energy terms over the pair-lists/threads.