Gromacs  2025.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
gmx::nonbonded_verlet_t Member List

This is the complete list of members for gmx::nonbonded_verlet_t, including all inherited members.

atomdata_add_nbat_f_to_f(AtomLocality locality, ArrayRef< RVec > force)gmx::nonbonded_verlet_t
atomdata_init_copy_x_to_nbat_x_gpu() const gmx::nonbonded_verlet_t
changePairlistRadii(real rlistOuter, real rlistInner) const gmx::nonbonded_verlet_t
constructPairlist(InteractionLocality iLocality, const ListOfLists< int > &exclusions, int64_t step, t_nrnb *nrnb) const gmx::nonbonded_verlet_t
convertCoordinates(AtomLocality locality, ArrayRef< const RVec > coordinates)gmx::nonbonded_verlet_t
convertCoordinatesGpu(AtomLocality locality, DeviceBuffer< RVec > d_x, GpuEventSynchronizer *xReadyOnDevice)gmx::nonbonded_verlet_t
dispatchFreeEnergyKernels(const ArrayRefWithPadding< const RVec > &coords, ForceWithShiftForces *forceWithShiftForces, bool useSimd, int ntype, const interaction_const_t &ic, ArrayRef< const RVec > shiftvec, ArrayRef< const real > nbfp, ArrayRef< const real > nbfp_grid, ArrayRef< const real > chargeA, ArrayRef< const real > chargeB, ArrayRef< const int > typeA, ArrayRef< const int > typeB, ArrayRef< const real > lambda, gmx_enerdata_t *enerd, const StepWorkload &stepWork, t_nrnb *nrnb)gmx::nonbonded_verlet_t
dispatchNonbondedKernel(InteractionLocality iLocality, const interaction_const_t &ic, const StepWorkload &stepWork, int clearF, ArrayRef< const RVec > shiftvec, ArrayRef< real > repulsionDispersionSR, ArrayRef< real > CoulombSR, t_nrnb *nrnb) const gmx::nonbonded_verlet_t
dispatchPruneKernelCpu(InteractionLocality iLocality, ArrayRef< const RVec > shift_vec) const gmx::nonbonded_verlet_t
dispatchPruneKernelGpu(int64_t step)gmx::nonbonded_verlet_t
emulateGpu() const gmx::nonbonded_verlet_tinline
getGridIndices() const gmx::nonbonded_verlet_t
getLocalAtomOrder() const gmx::nonbonded_verlet_t
getLocalGridNumAtomsPerColumn() const gmx::nonbonded_verlet_t
getNumAtoms(AtomLocality locality) const gmx::nonbonded_verlet_t
gpuNbv() const gmx::nonbonded_verlet_tinline
gpuNbv()gmx::nonbonded_verlet_tinline
isDynamicPruningStepCpu(int64_t step) const gmx::nonbonded_verlet_t
isDynamicPruningStepGpu(int64_t step) const gmx::nonbonded_verlet_t
isValidLocalAtom(const int localAtomIndex)gmx::nonbonded_verlet_tinlinestatic
kernelSetup() const gmx::nonbonded_verlet_tinline
localAtomOrderMatchesNbnxmOrder() const gmx::nonbonded_verlet_t
localGrid() const (defined in gmx::nonbonded_verlet_t)gmx::nonbonded_verlet_t
nbat()gmx::nonbonded_verlet_tinline
nonbonded_verlet_t(std::unique_ptr< PairlistSets > pairlistSets, std::unique_ptr< PairSearch > pairSearch, std::unique_ptr< nbnxn_atomdata_t > nbat, const NbnxmKernelSetup &kernelSetup, std::unique_ptr< ExclusionChecker > exclusionChecker, NbnxmGpu *gpu_nbv, gmx_wallcycle *wcycle)gmx::nonbonded_verlet_t
nonbonded_verlet_t(std::unique_ptr< PairlistSets > pairlistSets, std::unique_ptr< PairSearch > pairSearch, std::unique_ptr< nbnxn_atomdata_t > nbat, const NbnxmKernelSetup &kernelSetup, NbnxmGpu *gpu_nbv)gmx::nonbonded_verlet_t
pairlistInnerRadius() const gmx::nonbonded_verlet_t
pairlistIsSimple() const gmx::nonbonded_verlet_tinline
pairlistOuterRadius() const gmx::nonbonded_verlet_t
pairlistSets() const gmx::nonbonded_verlet_tinline
putAtomsOnGrid(const matrix box, int gridIndex, const RVec &lowerCorner, const RVec &upperCorner, const UpdateGroupsCog *updateGroupsCog, Range< int > atomRange, int numAtomsWithoutFillers, real atomDensity, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, const int *move)gmx::nonbonded_verlet_t
setAtomProperties(ArrayRef< const int > atomTypes, ArrayRef< const real > atomCharges, ArrayRef< const int32_t > atomInfo) const gmx::nonbonded_verlet_t
setLocalAtomOrder() const gmx::nonbonded_verlet_t
setNonLocalGrid(int gridIndex, int ddZone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int >> columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x) (defined in gmx::nonbonded_verlet_t)gmx::nonbonded_verlet_t
setupFepThreadedForceBuffer(int numAtomsForce) (defined in gmx::nonbonded_verlet_t)gmx::nonbonded_verlet_t
setupGpuShortRangeWork(const ListedForcesGpu *listedForcesGpu, InteractionLocality iLocality) const gmx::nonbonded_verlet_t
useGpu() const gmx::nonbonded_verlet_tinline
~nonbonded_verlet_t() (defined in gmx::nonbonded_verlet_t)gmx::nonbonded_verlet_t