#include <gromacs/nbnxm/freeenergydispatch.h>

Description

Temporary data and methods for handling dispatching of the nbnxm free-energy kernels.

Public Member Functions
	FreeEnergyDispatch (int numEnergyGroups)
	Constructor.

void	setupFepThreadedForceBuffer (int numAtomsForce, const PairlistSets &pairlistSets)
	Sets up the threaded force buffer and the reduction, should be called after constructing the pair lists.

void	dispatchFreeEnergyKernels (const PairlistSets &pairlistSets, 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_wallcycle wcycle)
	Dispatches the non-bonded free-energy kernels, thread parallel and reduces the output.

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

Public Member Functions