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38 #ifndef _nb_free_energy_h_
39 #define _nb_free_energy_h_
41 #include "nb_kernel.h"
45 gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 const t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb);
54 nb_free_energy_evaluate_single(real r2, real sc_r_power, real alpha_coul,
55 real alpha_vdw, real tabscale, real *vftab,
56 real qqA, real c6A, real c12A, real qqB,
57 real c6B, real c12B, real LFC[2], real LFV[2], real DLF[2],
58 real lfac_coul[2], real lfac_vdw[2], real dlfac_coul[2],
59 real dlfac_vdw[2], real sigma6_def, real sigma6_min,
60 real sigma2_def, real sigma2_min,
61 real *velectot, real *vvdwtot, real *dvdl);