-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
+ * 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.
*
- * This source code is part of
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*
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+ * Lesser General Public License for more details.
*
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*
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*/
#define UNROLLI NBNXN_CPU_CLUSTER_I_SIZE
#define CALC_SHIFTFORCES
#ifdef CALC_COUL_RF
-#define NBK_FUNC_NAME(x, y) x ## _rf_ ## y
+#define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel ## _ElecRF ## ljt ## feg ## _ref
#endif
#ifdef CALC_COUL_TAB
#ifndef VDW_CUTOFF_CHECK
-#define NBK_FUNC_NAME(x, y) x ## _tab_ ## y
+#define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel ## _ElecQSTab ## ljt ## feg ## _ref
#else
-#define NBK_FUNC_NAME(x, y) x ## _tab_twin_ ## y
+#define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel ## _ElecQSTabTwinCut ## ljt ## feg ## _ref
#endif
#endif
+#if defined LJ_CUT && !defined LJ_EWALD
+#define NBK_FUNC_NAME(feg) NBK_FUNC_NAME2(_VdwLJ, feg)
+#elif defined LJ_FORCE_SWITCH
+#define NBK_FUNC_NAME(feg) NBK_FUNC_NAME2(_VdwLJFsw, feg)
+#elif defined LJ_POT_SWITCH
+#define NBK_FUNC_NAME(feg) NBK_FUNC_NAME2(_VdwLJPsw, feg)
+#elif defined LJ_EWALD
+#ifdef LJ_EWALD_COMB_GEOM
+#define NBK_FUNC_NAME(feg) NBK_FUNC_NAME2(_VdwLJEwCombGeom, feg)
+#else
+#define NBK_FUNC_NAME(feg) NBK_FUNC_NAME2(_VdwLJEwCombLB, feg)
+#endif
+#else
+#error "No VdW type defined"
+#endif
+
static void
#ifndef CALC_ENERGIES
-NBK_FUNC_NAME(nbnxn_kernel_ref, noener)
+NBK_FUNC_NAME(_F)
#else
#ifndef ENERGY_GROUPS
-NBK_FUNC_NAME(nbnxn_kernel_ref, ener)
+NBK_FUNC_NAME(_VF)
#else
-NBK_FUNC_NAME(nbnxn_kernel_ref, energrp)
+NBK_FUNC_NAME(_VgrpF)
#endif
#endif
#undef NBK_FUNC_NAME
+#undef NBK_FUNC_NAME2
(const nbnxn_pairlist_t *nbl,
const nbnxn_atomdata_t *nbat,
const interaction_const_t *ic,
real *nbfp_i;
int n, ci, ci_sh;
int ish, ishf;
- gmx_bool do_LJ, half_LJ, do_coul;
+ gmx_bool do_LJ, half_LJ, do_coul, do_self;
int cjind0, cjind1, cjind;
int ip, jp;
int egp_mask;
int egp_sh_i[UNROLLI];
#endif
- real sh_invrc6;
+#endif
+#ifdef LJ_POT_SWITCH
+ real swV3, swV4, swV5;
+ real swF2, swF3, swF4;
+#endif
+#ifdef LJ_EWALD
+ real lje_coeff2, lje_coeff6_6, lje_vc;
+ const real *ljc;
#endif
#ifdef CALC_COUL_RF
int npair = 0;
#endif
-#ifdef CALC_ENERGIES
- sh_invrc6 = ic->sh_invrc6;
+#ifdef LJ_POT_SWITCH
+ swV3 = ic->vdw_switch.c3;
+ swV4 = ic->vdw_switch.c4;
+ swV5 = ic->vdw_switch.c5;
+ swF2 = 3*ic->vdw_switch.c3;
+ swF3 = 4*ic->vdw_switch.c4;
+ swF4 = 5*ic->vdw_switch.c5;
+#endif
+
+#ifdef LJ_EWALD
+ lje_coeff2 = ic->ewaldcoeff_lj*ic->ewaldcoeff_lj;
+ lje_coeff6_6 = lje_coeff2*lje_coeff2*lje_coeff2/6.0;
+ lje_vc = ic->sh_lj_ewald;
+
+ ljc = nbat->nbfp_comb;
#endif
#ifdef CALC_COUL_RF
do_LJ = (nbln->shift & NBNXN_CI_DO_LJ(0));
do_coul = (nbln->shift & NBNXN_CI_DO_COUL(0));
half_LJ = ((nbln->shift & NBNXN_CI_HALF_LJ(0)) || !do_LJ) && do_coul;
+#ifdef LJ_EWALD
+ do_self = TRUE;
+#else
+ do_self = do_coul;
+#endif
#ifdef CALC_ENERGIES
#ifndef ENERGY_GROUPS
xi[i*XI_STRIDE+d] = x[(ci*UNROLLI+i)*X_STRIDE+d] + shiftvec[ishf+d];
fi[i*FI_STRIDE+d] = 0;
}
+
+ qi[i] = facel*q[ci*UNROLLI+i];
}
- if (do_coul)
- {
#ifdef CALC_ENERGIES
+ if (do_self)
+ {
real Vc_sub_self;
#ifdef CALC_COUL_RF
#else
Vc_sub_self = 0.5*tab_coul_FDV0[2];
#endif
-#endif
#endif
- for (i = 0; i < UNROLLI; i++)
+ if (l_cj[nbln->cj_ind_start].cj == ci_sh)
{
- qi[i] = facel*q[ci*UNROLLI+i];
-
-#ifdef CALC_ENERGIES
- if (l_cj[nbln->cj_ind_start].cj == ci_sh)
+ for (i = 0; i < UNROLLI; i++)
{
+ int egp_ind;
#ifdef ENERGY_GROUPS
- Vc[egp_sh_i[i]+((nbat->energrp[ci]>>(i*nbat->neg_2log)) & egp_mask)]
+ egp_ind = egp_sh_i[i] + ((nbat->energrp[ci]>>(i*nbat->neg_2log)) & egp_mask);
#else
- Vc[0]
+ egp_ind = 0;
#endif
- -= qi[i]*q[ci*UNROLLI+i]*Vc_sub_self;
- }
+ /* Coulomb self interaction */
+ Vc[egp_ind] -= qi[i]*q[ci*UNROLLI+i]*Vc_sub_self;
+
+#ifdef LJ_EWALD
+ /* LJ Ewald self interaction */
+ Vvdw[egp_ind] += 0.5*nbat->nbfp[nbat->type[ci*UNROLLI+i]*(nbat->ntype + 1)*2]/6*lje_coeff6_6;
#endif
+ }
}
}
+#endif /* CALC_ENERGIES */
cjind = cjind0;
while (cjind < cjind1 && nbl->cj[cjind].excl != 0xffff)
{
#define CALC_COULOMB
#define HALF_LJ
-#include "nbnxn_kernel_ref_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_inner.h"
#undef HALF_LJ
#undef CALC_COULOMB
}
- /* cppcheck-suppress duplicateBranch */
else if (do_coul)
{
#define CALC_COULOMB
-#include "nbnxn_kernel_ref_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_inner.h"
#undef CALC_COULOMB
}
else
{
-#include "nbnxn_kernel_ref_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_inner.h"
}
#undef CHECK_EXCLS
cjind++;
{
#define CALC_COULOMB
#define HALF_LJ
-#include "nbnxn_kernel_ref_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_inner.h"
#undef HALF_LJ
#undef CALC_COULOMB
}
- /* cppcheck-suppress duplicateBranch */
else if (do_coul)
{
#define CALC_COULOMB
-#include "nbnxn_kernel_ref_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_inner.h"
#undef CALC_COULOMB
}
else
{
-#include "nbnxn_kernel_ref_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_inner.h"
}
}
ninner += cjind1 - cjind0;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff