*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, 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.
#ifndef _nb_free_energy_h_
#define _nb_free_energy_h_
-#include "nb_kernel.h"
-#include "typedefs.h"
+#include "gromacs/gmxlib/nonbonded/nb_kernel.h"
+#include "gromacs/legacyheaders/typedefs.h"
void
-gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict nlist,
- rvec * gmx_restrict xx,
- rvec * gmx_restrict ff,
- t_forcerec * gmx_restrict fr,
- const t_mdatoms * gmx_restrict mdatoms,
- nb_kernel_data_t * gmx_restrict kernel_data,
- t_nrnb * gmx_restrict nrnb);
-
-real
- nb_free_energy_evaluate_single(real r2, real sc_r_power, real alpha_coul,
- real alpha_vdw, real tabscale, real *vftab,
- real qqA, real c6A, real c12A, real qqB,
- real c6B, real c12B, real LFC[2], real LFV[2], real DLF[2],
- real lfac_coul[2], real lfac_vdw[2], real dlfac_coul[2],
- real dlfac_vdw[2], real sigma6_def, real sigma6_min,
- real sigma2_def, real sigma2_min,
- real *velectot, real *vvdwtot, real *dvdl);
+ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict nlist,
+ rvec * gmx_restrict xx,
+ rvec * gmx_restrict ff,
+ t_forcerec * gmx_restrict fr,
+ const t_mdatoms * gmx_restrict mdatoms,
+ nb_kernel_data_t * gmx_restrict kernel_data,
+ t_nrnb * gmx_restrict nrnb);
#endif