void sum_epot(t_grpopts *opts, gmx_grppairener_t *grpp, real *epot)
{
int i;
/* Accumulate energies */
epot[F_COUL_SR] = sum_v(grpp->nener, grpp->ener[egCOULSR]);
epot[F_LJ] = sum_v(grpp->nener, grpp->ener[egLJSR]);
epot[F_LJ14] = sum_v(grpp->nener, grpp->ener[egLJ14]);
epot[F_VDW14] = sum_v(grpp->nener, grpp->ener[egVDW14]);
epot[F_COUL14] = sum_v(grpp->nener, grpp->ener[egCOUL14]);
epot[F_COUL_LR] = sum_v(grpp->nener, grpp->ener[egCOULLR]);
epot[F_LJ_LR] = sum_v(grpp->nener, grpp->ener[egLJLR]);
/* We have already added 1-2,1-3, and 1-4 terms to F_GBPOL */
epot[F_GBPOL] += sum_v(grpp->nener, grpp->ener[egGB]);
/* lattice part of LR doesnt belong to any group
* and has been added earlier
*/
epot[F_BHAM] = sum_v(grpp->nener, grpp->ener[egBHAMSR]);
epot[F_BHAM_LR] = sum_v(grpp->nener, grpp->ener[egBHAMLR]);
epot[F_EPOT] = 0;
for (i = 0; (i < F_EPOT); i++)
{
if (i != F_DISRESVIOL && i != F_ORIRESDEV)
{
epot[F_EPOT] += epot[i];
}
}
}
static void sum_epot(t_grpopts *opts,gmx_enerdata_t *enerd)
{
gmx_grppairener_t *grpp;
real *epot;
int i;
grpp = &enerd->grpp;
epot = enerd->term;
/* Accumulate energies */
epot[F_COUL_SR] = sum_v(grpp->nener,grpp->ener[egCOULSR]);
epot[F_LJ] = sum_v(grpp->nener,grpp->ener[egLJSR]);
epot[F_LJ14] = sum_v(grpp->nener,grpp->ener[egLJ14]);
epot[F_COUL14] = sum_v(grpp->nener,grpp->ener[egCOUL14]);
epot[F_COUL_LR] = sum_v(grpp->nener,grpp->ener[egCOULLR]);
epot[F_LJ_LR] = sum_v(grpp->nener,grpp->ener[egLJLR]);
/* lattice part of LR doesnt belong to any group
* and has been added earlier
*/
epot[F_BHAM] = sum_v(grpp->nener,grpp->ener[egBHAMSR]);
epot[F_BHAM_LR] = sum_v(grpp->nener,grpp->ener[egBHAMLR]);
epot[F_EPOT] = 0;
for(i=0; (i<F_EPOT); i++)
if (i != F_DISRESVIOL && i != F_ORIRESDEV && i != F_DIHRESVIOL)
epot[F_EPOT] += epot[i];
}
int sum_l(int n, ...)
{
va_list ap;
int s;
va_start(ap, n);
s = sum_v(n, ap);
va_end(ap);
return s;
}
static void run_vararg(long long loops, int *v)
{
long long i;
for (i=0; i<loops; i++)
*v = sum_v(v, v+1, v+2, v+3, v+4, v+5, v+6, v+7, v+8, v+9, NULL);
}
