Implemented nbnxn LJ switch functions

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_4xn / nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_none_energrp.c b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn.c
similarity index 93%
rename from src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_none_energrp.c
rename to src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn.c
index 5a84b1895247e213ddfa8d173377faa3aefed5db..b5e4504124dbbc9988d4ab0291b165f33ef4b835 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_none_energrp.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_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.
@@ -46,11 +46,10 @@
 #define GMX_SIMD_J_UNROLL_SIZE 1
 #include "nbnxn_kernel_simd_4xn.h"
 
-#define CALC_COUL_EWALD
+#define CALC_COUL_TAB
 #define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
-/* Use no LJ combination rule */
+#define LJ_COMB_GEOM
 #define CALC_ENERGIES
-#define ENERGY_GROUPS
 
 #ifdef GMX_NBNXN_SIMD_4XN
 #include "nbnxn_kernel_simd_4xn_common.h"
@@ -58,7 +57,7 @@
 
 #ifdef CALC_ENERGIES
 void
-nbnxn_kernel_simd_4xn_ewald_twin_comb_none_energrp(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_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,
@@ -68,7 +67,7 @@ nbnxn_kernel_simd_4xn_ewald_twin_comb_none_energrp(const nbnxn_pairlist_t    gmx
                                                    real                      gmx_unused *Vc)
 #else /* CALC_ENERGIES */
 void
-nbnxn_kernel_simd_4xn_ewald_twin_comb_none_energrp(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_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,