Implemented nbnxn LJ switch functions

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_4xn / nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_tab_comb_none_ener.c b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn.c
similarity index 68%
rename from src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_tab_comb_none_ener.c
rename to src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn.c
index ce0a10fb6b68224e14f7a059c078298dba892883..cc284d13e5da03d2178def8bfa600135e0d0d853 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_tab_comb_none_ener.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn.c
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014, 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.
@@ -48,6 +48,7 @@
 
 #define CALC_COUL_TAB
 /* Use no LJ combination rule */
+#define LJ_POT_SWITCH
 #define CALC_ENERGIES
 
 #ifdef GMX_NBNXN_SIMD_4XN
@@ -56,22 +57,22 @@
 
 #ifdef CALC_ENERGIES
 void
-nbnxn_kernel_simd_4xn_tab_comb_none_ener(const nbnxn_pairlist_t    gmx_unused *nbl,
-                                         const nbnxn_atomdata_t    gmx_unused *nbat,
-                                         const interaction_const_t gmx_unused *ic,
-                                         rvec                      gmx_unused *shift_vec,
-                                         real                      gmx_unused *f,
-                                         real                      gmx_unused *fshift,
-                                         real                      gmx_unused *Vvdw,
-                                         real                      gmx_unused *Vc)
+nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn(const nbnxn_pairlist_t    gmx_unused *nbl,
+                                       const nbnxn_atomdata_t    gmx_unused *nbat,
+                                       const interaction_const_t gmx_unused *ic,
+                                       rvec                      gmx_unused *shift_vec,
+                                       real                      gmx_unused *f,
+                                       real                      gmx_unused *fshift,
+                                       real                      gmx_unused *Vvdw,
+                                       real                      gmx_unused *Vc)
 #else /* CALC_ENERGIES */
 void
-nbnxn_kernel_simd_4xn_tab_comb_none_ener(const nbnxn_pairlist_t    gmx_unused *nbl,
-                                         const nbnxn_atomdata_t    gmx_unused *nbat,
-                                         const interaction_const_t gmx_unused *ic,
-                                         rvec                      gmx_unused *shift_vec,
-                                         real                      gmx_unused *f,
-                                         real                      gmx_unused *fshift)
+nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn(const nbnxn_pairlist_t    gmx_unused *nbl,
+                                       const nbnxn_atomdata_t    gmx_unused *nbat,
+                                       const interaction_const_t gmx_unused *ic,
+                                       rvec                      gmx_unused *shift_vec,
+                                       real                      gmx_unused *f,
+                                       real                      gmx_unused *fshift)
 #endif /* CALC_ENERGIES */
 #ifdef GMX_NBNXN_SIMD_4XN
 #include "nbnxn_kernel_simd_4xn_outer.h"