Implemented nbnxn LJ switch functions

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_4xn / nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_tab_twin_comb_geom_ener.c b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c
similarity index 93%
rename from src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_tab_twin_comb_geom_ener.c
rename to src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c
index a328039acba910d1748ea46314c84738f69765a5..e2d9c53fbe2fea6180221a2f45ef586628d270e0 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_tab_twin_comb_geom_ener.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_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.
@@ -48,8 +48,9 @@
 
 #define CALC_COUL_TAB
 #define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
-#define LJ_COMB_GEOM
+/* Use no LJ combination rule */
 #define CALC_ENERGIES
+#define ENERGY_GROUPS
 
 #ifdef GMX_NBNXN_SIMD_4XN
 #include "nbnxn_kernel_simd_4xn_common.h"
@@ -57,7 +58,7 @@
 
 #ifdef CALC_ENERGIES
 void
-nbnxn_kernel_simd_4xn_tab_twin_comb_geom_ener(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_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,
@@ -67,7 +68,7 @@ nbnxn_kernel_simd_4xn_tab_twin_comb_geom_ener(const nbnxn_pairlist_t    gmx_unus
                                               real                      gmx_unused *Vc)
 #else /* CALC_ENERGIES */
 void
-nbnxn_kernel_simd_4xn_tab_twin_comb_geom_ener(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_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,