pairs.h File Reference

#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/topology/ifunc.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

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

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 real *lambda, real *dvdl, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, gmx::ArrayRef< const bool > atomIsPerturbed, gmx::ArrayRef< const unsigned short > cENER, int numEnergyGroups, 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 real *	lambda,
		real *	dvdl,
		gmx::ArrayRef< const real >	chargeA,
		gmx::ArrayRef< const real >	chargeB,
		gmx::ArrayRef< const bool >	atomIsPerturbed,
		gmx::ArrayRef< const unsigned short >	cENER,
		const int	numEnergyGroups,
		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).