extended to support calling from multiple threads. */
do_pairs(ftype, nbn, iatoms+nb0, idef->iparams, x, f, fshift,
pbc, g, lambda, dvdl, md, fr,
- bCalcEnerVir, grpp, global_atom_index);
+ computeForcesOnly, grpp, global_atom_index);
v = 0;
}
const real *lambda, real *dvdl,
const t_mdatoms *md,
const t_forcerec *fr,
- gmx_bool bCalcEnergyAndVirial, gmx_grppairener_t *grppener,
+ const gmx_bool computeForcesOnly,
+ gmx_grppairener_t *grppener,
int *global_atom_index)
{
if (ftype == F_LJ14 &&
fr->ic->vdwtype != evdwUSER && !EEL_USER(fr->ic->eeltype) &&
- !bCalcEnergyAndVirial && fr->efep == efepNO)
+ computeForcesOnly)
{
/* We use a fast code-path for plain LJ 1-4 without FEP.
*
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2014,2015,2016,2017, by the GROMACS development team, led by
+ * Copyright (c) 2014,2015,2016,2017,2018, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
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,
- gmx_bool bCalcEnergyAndVirial, gmx_grppairener_t *grppener,
+ const gmx_bool computeForcesOnly, gmx_grppairener_t *grppener,
int *global_atom_index);
#endif