Implemented nbnxn LJ switch functions

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_geom_noener.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn.c
similarity index 92%
rename from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_geom_noener.c
rename to src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn.c
index a2bd295058d56a476ee4eea377df8409a49c261c..9640186d8859ff66c51d82ee7e7c82680c228db4 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_geom_noener.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn.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.
@@ -46,9 +46,10 @@
 #define GMX_SIMD_J_UNROLL_SIZE 2
 #include "nbnxn_kernel_simd_2xnn.h"
 
-#define CALC_COUL_RF
-#define LJ_COMB_GEOM
-/* Will not calculate energies */
+#define CALC_COUL_EWALD
+#define LJ_COMB_LB
+#define CALC_ENERGIES
+#define ENERGY_GROUPS
 
 #ifdef GMX_NBNXN_SIMD_2XNN
 #include "nbnxn_kernel_simd_2xnn_common.h"
@@ -56,7 +57,7 @@
 
 #ifdef CALC_ENERGIES
 void
-nbnxn_kernel_simd_2xnn_rf_comb_geom_noener(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn(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,
@@ -66,7 +67,7 @@ nbnxn_kernel_simd_2xnn_rf_comb_geom_noener(const nbnxn_pairlist_t    gmx_unused
                                            real                      gmx_unused *Vc)
 #else /* CALC_ENERGIES */
 void
-nbnxn_kernel_simd_2xnn_rf_comb_geom_noener(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn(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,