-static 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)
+/*! \brief Compute the energy and force for a single pair interaction under FEP */
+real
+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)