freeenergykernel.h File Reference

#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

Include dependency graph for freeenergykernel.h:

This graph shows which files directly or indirectly include this file:

Description

Declares and defines the AtomPairlist class.

This class in currently only used for perturbed interactions.

Author

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

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...
class	gmx::ArrayRefWithPadding< typename >
	Interface to a C array of T (or part of a std container of T), that includes padding that is suitable for the kinds of SIMD operations GROMACS uses. More...

Functions
void	gmx::gmx_nb_free_energy_kernel (const AtomPairlist &nlist, const ArrayRefWithPadding< const RVec > &coords, 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, bool computeForeignLambda, const StepWorkload *stepWork, ArrayRef< const real > lambda, t_nrnb *gmx_restrict nrnb, ArrayRefWithPadding< RVec > threadForceBuffer, rvec *threadForceShiftBuffer, ArrayRef< real > threadVc, ArrayRef< real > threadVv, ArrayRef< real > threadDvdl)
	The non-bonded free-energy kernel. More...