pairs.h File Reference

#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

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Description

This file declares functions for "pair" interactions (i.e. listed non-bonded interactions, e.g. 1-4 interactions)

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
void	do_pairs (int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[], const rvec x[], rvec4 f[], rvec fshift[], const struct t_pbc *pbc, const struct t_graph *g, const real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr, bool havePerturbedPairs, const gmx::StepWorkload &stepWork, gmx_grppairener_t *grppener, int *global_atom_index)
	Calculate VdW/charge listed pair interactions (usually 1-4 interactions). More...

Function Documentation

void do_pairs	(	int	ftype,
		int	nbonds,
		const t_iatom	iatoms[],
		const t_iparams	iparams[],
		const rvec	x[],
		rvec4	f[],
		rvec	fshift[],
		const struct t_pbc *	pbc,
		const struct t_graph *	g,
		const real *	lambda,
		real *	dvdl,
		const t_mdatoms *	md,
		const t_forcerec *	fr,
		const bool	havePerturbedInteractions,
		const gmx::StepWorkload &	stepWork,
		gmx_grppairener_t *	grppener,
		int *	global_atom_index
	)

Calculate VdW/charge listed pair interactions (usually 1-4 interactions).

global_atom_index is only passed for printing error messages.

Calculate VdW/charge listed pair interactions (usually 1-4 interactions).