* the research papers on the package. Check out http://www.gromacs.org.
*/
-#define UNROLLI 4
-#define UNROLLJ 4
+#define UNROLLI 4
+#define UNROLLJ 4
static_assert(UNROLLI == c_nbnxnCpuIClusterSize, "UNROLLI should match the i-cluster size");
/* We could use nbat->xstride and nbat->fstride, but macros might be faster */
-#define X_STRIDE 3
-#define F_STRIDE 3
+#define X_STRIDE 3
+#define F_STRIDE 3
/* Local i-atom buffer strides */
-#define XI_STRIDE 3
-#define FI_STRIDE 3
+#define XI_STRIDE 3
+#define FI_STRIDE 3
/* All functionality defines are set here, except for:
#define CALC_SHIFTFORCES
#ifdef CALC_COUL_RF
-#define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel ## _ElecRF ## ljt ## feg ## _ref
+# define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel##_ElecRF##ljt##feg##_ref
#endif
#ifdef CALC_COUL_TAB
-#ifndef VDW_CUTOFF_CHECK
-#define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel ## _ElecQSTab ## ljt ## feg ## _ref
-#else
-#define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel ## _ElecQSTabTwinCut ## ljt ## feg ## _ref
-#endif
+# ifndef VDW_CUTOFF_CHECK
+# define NBK_FUNC_NAME2(ljt, feg) nbnxn_kernel##_ElecQSTab##ljt##feg##_ref
+# else
+# 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)
+# 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)
+# 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)
+# 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
+# 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"
+# error "No VdW type defined"
#endif
void
#ifndef CALC_ENERGIES
-NBK_FUNC_NAME(_F) // NOLINT(misc-definitions-in-headers)
-#else
-#ifndef ENERGY_GROUPS
-NBK_FUNC_NAME(_VF) // NOLINT(misc-definitions-in-headers)
+ NBK_FUNC_NAME(_F) // NOLINT(misc-definitions-in-headers)
#else
-NBK_FUNC_NAME(_VgrpF) // NOLINT(misc-definitions-in-headers)
-#endif
+# ifndef ENERGY_GROUPS
+ NBK_FUNC_NAME(_VF) // NOLINT(misc-definitions-in-headers)
+# else
+ NBK_FUNC_NAME(_VgrpF) // NOLINT(misc-definitions-in-headers)
+# endif
#endif
#undef NBK_FUNC_NAME
#undef NBK_FUNC_NAME2
-(const NbnxnPairlistCpu *nbl,
- const nbnxn_atomdata_t *nbat,
- const interaction_const_t *ic,
- const rvec *shift_vec,
- nbnxn_atomdata_output_t *out)
+ (const NbnxnPairlistCpu* nbl,
+ const nbnxn_atomdata_t* nbat,
+ const interaction_const_t* ic,
+ const rvec* shift_vec,
+ nbnxn_atomdata_output_t* out)
{
/* Unpack pointers for output */
- real *f = out->f.data();
+ real* f = out->f.data();
#ifdef CALC_SHIFTFORCES
- real *fshift = out->fshift.data();
+ real* fshift = out->fshift.data();
#endif
#ifdef CALC_ENERGIES
- real *Vvdw = out->Vvdw.data();
- real *Vc = out->Vc.data();
+ real* Vvdw = out->Vvdw.data();
+ real* Vc = out->Vc.data();
#endif
- const nbnxn_cj_t *l_cj;
- real rcut2;
+ const nbnxn_cj_t* l_cj;
+ real rcut2;
#ifdef VDW_CUTOFF_CHECK
- real rvdw2;
+ real rvdw2;
#endif
- int ntype2;
- real facel;
- int ci, ci_sh;
- int ish, ishf;
- gmx_bool do_LJ, half_LJ, do_coul;
- int cjind0, cjind1, cjind;
+ int ntype2;
+ real facel;
+ int ci, ci_sh;
+ int ish, ishf;
+ gmx_bool do_LJ, half_LJ, do_coul;
+ int cjind0, cjind1, cjind;
- real xi[UNROLLI*XI_STRIDE];
- real fi[UNROLLI*FI_STRIDE];
- real qi[UNROLLI];
+ real xi[UNROLLI * XI_STRIDE];
+ real fi[UNROLLI * FI_STRIDE];
+ real qi[UNROLLI];
#ifdef CALC_ENERGIES
-#ifndef ENERGY_GROUPS
+# ifndef ENERGY_GROUPS
- real Vvdw_ci, Vc_ci;
-#else
- int egp_mask;
- int egp_sh_i[UNROLLI];
-#endif
+ real Vvdw_ci, Vc_ci;
+# else
+ int egp_mask;
+ int egp_sh_i[UNROLLI];
+# endif
#endif
#ifdef LJ_POT_SWITCH
- real swV3, swV4, swV5;
- real swF2, swF3, swF4;
+ real swV3, swV4, swV5;
+ real swF2, swF3, swF4;
#endif
#ifdef LJ_EWALD
- real lje_coeff2, lje_coeff6_6;
-#ifdef CALC_ENERGIES
- real lje_vc;
-#endif
+ real lje_coeff2, lje_coeff6_6;
+# ifdef CALC_ENERGIES
+ real lje_vc;
+# endif
#endif
#ifdef CALC_COUL_RF
- real k_rf2;
-#ifdef CALC_ENERGIES
- real k_rf, c_rf;
-#endif
+ real k_rf2;
+# ifdef CALC_ENERGIES
+ real k_rf, c_rf;
+# endif
#endif
#ifdef CALC_COUL_TAB
-#ifdef CALC_ENERGIES
- real halfsp;
-#endif
-#if !GMX_DOUBLE
- const real *tab_coul_FDV0;
-#else
- const real *tab_coul_F;
- const real gmx_unused *tab_coul_V;
-#endif
+# ifdef CALC_ENERGIES
+ real halfsp;
+# endif
+# if !GMX_DOUBLE
+ const real* tab_coul_FDV0;
+# else
+ const real* tab_coul_F;
+ const real gmx_unused* tab_coul_V;
+# endif
#endif
#ifdef COUNT_PAIRS
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;
+ swF2 = 3 * ic->vdw_switch.c3;
+ swF3 = 4 * ic->vdw_switch.c4;
+ swF4 = 5 * ic->vdw_switch.c5;
#endif
- const nbnxn_atomdata_t::Params &nbatParams = nbat->params();
+ const nbnxn_atomdata_t::Params& nbatParams = nbat->params();
#ifdef LJ_EWALD
- lje_coeff2 = ic->ewaldcoeff_lj*ic->ewaldcoeff_lj;
- lje_coeff6_6 = lje_coeff2*lje_coeff2*lje_coeff2/6.0;
-#ifdef CALC_ENERGIES
- lje_vc = ic->sh_lj_ewald;
-#endif
+ lje_coeff2 = ic->ewaldcoeff_lj * ic->ewaldcoeff_lj;
+ lje_coeff6_6 = lje_coeff2 * lje_coeff2 * lje_coeff2 / 6.0;
+# ifdef CALC_ENERGIES
+ lje_vc = ic->sh_lj_ewald;
+# endif
- const real *ljc = nbatParams.nbfp_comb.data();
+ const real* ljc = nbatParams.nbfp_comb.data();
#endif
#ifdef CALC_COUL_RF
- k_rf2 = 2*ic->k_rf;
-#ifdef CALC_ENERGIES
+ k_rf2 = 2 * ic->k_rf;
+# ifdef CALC_ENERGIES
k_rf = ic->k_rf;
c_rf = ic->c_rf;
-#endif
+# endif
#endif
#ifdef CALC_COUL_TAB
const real tab_coul_scale = ic->coulombEwaldTables->scale;
-#ifdef CALC_ENERGIES
- halfsp = 0.5/tab_coul_scale;
-#endif
+# ifdef CALC_ENERGIES
+ halfsp = 0.5 / tab_coul_scale;
+# endif
-#if !GMX_DOUBLE
+# if !GMX_DOUBLE
tab_coul_FDV0 = ic->coulombEwaldTables->tableFDV0.data();
-#else
- tab_coul_F = ic->coulombEwaldTables->tableF.data();
- tab_coul_V = ic->coulombEwaldTables->tableV.data();
-#endif
+# else
+ tab_coul_F = ic->coulombEwaldTables->tableF.data();
+ tab_coul_V = ic->coulombEwaldTables->tableV.data();
+# endif
#endif
#ifdef ENERGY_GROUPS
#endif
- rcut2 = ic->rcoulomb*ic->rcoulomb;
+ rcut2 = ic->rcoulomb * ic->rcoulomb;
#ifdef VDW_CUTOFF_CHECK
- rvdw2 = ic->rvdw*ic->rvdw;
+ rvdw2 = ic->rvdw * ic->rvdw;
#endif
- ntype2 = nbatParams.numTypes*2;
- const real *nbfp = nbatParams.nbfp.data();
- const real *q = nbatParams.q.data();
- const int *type = nbatParams.type.data();
+ ntype2 = nbatParams.numTypes * 2;
+ const real* nbfp = nbatParams.nbfp.data();
+ const real* q = nbatParams.q.data();
+ const int* type = nbatParams.type.data();
facel = ic->epsfac;
- const real *shiftvec = shift_vec[0];
- const real *x = nbat->x().data();
+ const real* shiftvec = shift_vec[0];
+ const real* x = nbat->x().data();
l_cj = nbl->cj.data();
- for (const nbnxn_ci_t &ciEntry : nbl->ci)
+ for (const nbnxn_ci_t& ciEntry : nbl->ci)
{
int i, d;
- ish = (ciEntry.shift & NBNXN_CI_SHIFT);
+ ish = (ciEntry.shift & NBNXN_CI_SHIFT);
/* x, f and fshift are assumed to be stored with stride 3 */
- ishf = ish*DIM;
- cjind0 = ciEntry.cj_ind_start;
- cjind1 = ciEntry.cj_ind_end;
+ ishf = ish * DIM;
+ cjind0 = ciEntry.cj_ind_start;
+ cjind1 = ciEntry.cj_ind_end;
/* Currently only works super-cells equal to sub-cells */
- ci = ciEntry.ci;
- ci_sh = (ish == CENTRAL ? ci : -1);
+ ci = ciEntry.ci;
+ ci_sh = (ish == CENTRAL ? ci : -1);
/* We have 5 LJ/C combinations, but use only three inner loops,
* as the other combinations are unlikely and/or not much faster:
half_LJ = (((ciEntry.shift & NBNXN_CI_HALF_LJ(0)) != 0) || !do_LJ) && do_coul;
#ifdef CALC_ENERGIES
-#ifdef LJ_EWALD
+# ifdef LJ_EWALD
gmx_bool do_self = TRUE;
-#else
+# else
gmx_bool do_self = do_coul;
-#endif
+# endif
-#ifndef ENERGY_GROUPS
+# ifndef ENERGY_GROUPS
Vvdw_ci = 0;
Vc_ci = 0;
-#else
+# else
for (i = 0; i < UNROLLI; i++)
{
- egp_sh_i[i] = ((nbatParams.energrp[ci] >> (i*nbatParams.neg_2log)) & egp_mask)*nbatParams.nenergrp;
+ egp_sh_i[i] = ((nbatParams.energrp[ci] >> (i * nbatParams.neg_2log)) & egp_mask)
+ * nbatParams.nenergrp;
}
-#endif
+# endif
#endif
for (i = 0; i < UNROLLI; i++)
{
for (d = 0; d < DIM; d++)
{
- xi[i*XI_STRIDE+d] = x[(ci*UNROLLI+i)*X_STRIDE+d] + shiftvec[ishf+d];
- fi[i*FI_STRIDE+d] = 0;
+ 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];
+ qi[i] = facel * q[ci * UNROLLI + i];
}
#ifdef CALC_ENERGIES
{
real Vc_sub_self;
-#ifdef CALC_COUL_RF
- Vc_sub_self = 0.5*c_rf;
-#endif
-#ifdef CALC_COUL_TAB
-#if GMX_DOUBLE
- Vc_sub_self = 0.5*tab_coul_V[0];
-#else
- Vc_sub_self = 0.5*tab_coul_FDV0[2];
-#endif
-#endif
+# ifdef CALC_COUL_RF
+ Vc_sub_self = 0.5 * c_rf;
+# endif
+# ifdef CALC_COUL_TAB
+# if GMX_DOUBLE
+ Vc_sub_self = 0.5 * tab_coul_V[0];
+# else
+ Vc_sub_self = 0.5 * tab_coul_FDV0[2];
+# endif
+# endif
if (l_cj[ciEntry.cj_ind_start].cj == ci_sh)
{
for (i = 0; i < UNROLLI; i++)
{
int egp_ind;
-#ifdef ENERGY_GROUPS
- egp_ind = egp_sh_i[i] + ((nbatParams.energrp[ci] >> (i*nbatParams.neg_2log)) & egp_mask);
-#else
+# ifdef ENERGY_GROUPS
+ egp_ind = egp_sh_i[i]
+ + ((nbatParams.energrp[ci] >> (i * nbatParams.neg_2log)) & egp_mask);
+# else
egp_ind = 0;
-#endif
+# endif
/* Coulomb self interaction */
- Vc[egp_ind] -= qi[i]*q[ci*UNROLLI+i]*Vc_sub_self;
+ Vc[egp_ind] -= qi[i] * q[ci * UNROLLI + i] * Vc_sub_self;
-#ifdef LJ_EWALD
+# ifdef LJ_EWALD
/* LJ Ewald self interaction */
- Vvdw[egp_ind] += 0.5*nbatParams.nbfp[nbatParams.type[ci*UNROLLI+i]*(nbatParams.numTypes + 1)*2]/6*lje_coeff6_6;
-#endif
+ Vvdw[egp_ind] +=
+ 0.5
+ * nbatParams.nbfp[nbatParams.type[ci * UNROLLI + i] * (nbatParams.numTypes + 1) * 2]
+ / 6 * lje_coeff6_6;
+# endif
}
}
}
-#endif /* CALC_ENERGIES */
+#endif /* CALC_ENERGIES */
cjind = cjind0;
while (cjind < cjind1 && nbl->cj[cjind].excl != 0xffff)
{
for (d = 0; d < DIM; d++)
{
- f[(ci*UNROLLI+i)*F_STRIDE+d] += fi[i*FI_STRIDE+d];
+ f[(ci * UNROLLI + i) * F_STRIDE + d] += fi[i * FI_STRIDE + d];
}
}
#ifdef CALC_SHIFTFORCES
{
for (d = 0; d < DIM; d++)
{
- fshift[ishf+d] += fi[i*FI_STRIDE+d];
+ fshift[ishf + d] += fi[i * FI_STRIDE + d];
}
}
}
#endif
#ifdef CALC_ENERGIES
-#ifndef ENERGY_GROUPS
+# ifndef ENERGY_GROUPS
*Vvdw += Vvdw_ci;
- *Vc += Vc_ci;
-#endif
+ *Vc += Vc_ci;
+# endif
#endif
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff