#include "nbnxn_kernel_common.h"
static void
-clear_f_all(const nbnxn_atomdata_t *nbat,real *f)
+clear_f_all(const nbnxn_atomdata_t *nbat, real *f)
{
int i;
- for(i=0; i<nbat->natoms*nbat->fstride; i++)
+ for (i = 0; i < nbat->natoms*nbat->fstride; i++)
{
f[i] = 0;
}
}
static void
-clear_f_flagged(const nbnxn_atomdata_t *nbat,int output_index,real *f)
+clear_f_flagged(const nbnxn_atomdata_t *nbat, int output_index, real *f)
{
const nbnxn_buffer_flags_t *flags;
- unsigned our_flag;
- int g,b,a0,a1,i;
+ unsigned our_flag;
+ int g, b, a0, a1, i;
flags = &nbat->buffer_flags;
our_flag = (1U << output_index);
- for(b=0; b<flags->nflag; b++)
+ for (b = 0; b < flags->nflag; b++)
{
if (flags->flag[b] & our_flag)
{
a0 = b*NBNXN_BUFFERFLAG_SIZE;
a1 = a0 + NBNXN_BUFFERFLAG_SIZE;
- for(i=a0*nbat->fstride; i<a1*nbat->fstride; i++)
+ for (i = a0*nbat->fstride; i < a1*nbat->fstride; i++)
{
f[i] = 0;
}
}
void
-clear_f(const nbnxn_atomdata_t *nbat,int output_index,real *f)
+clear_f(const nbnxn_atomdata_t *nbat, int output_index, real *f)
{
if (nbat->bUseBufferFlags)
{
{
int i;
- for(i=0; i<SHIFTS*DIM; i++)
+ for (i = 0; i < SHIFTS*DIM; i++)
{
fshift[i] = 0;
}
void
reduce_energies_over_lists(const nbnxn_atomdata_t *nbat,
- int nlist,
+ int nlist,
real *Vvdw,
real *Vc)
{
int nb;
- int i,j,ind,indr;
+ int i, j, ind, indr;
- for(nb=0; nb<nlist; nb++)
+ for (nb = 0; nb < nlist; nb++)
{
- for(i=0; i<nbat->nenergrp; i++)
+ for (i = 0; i < nbat->nenergrp; i++)
{
/* Reduce the diagonal terms */
- ind = i*nbat->nenergrp + i;
+ ind = i*nbat->nenergrp + i;
Vvdw[ind] += nbat->out[nb].Vvdw[ind];
Vc[ind] += nbat->out[nb].Vc[ind];
/* Reduce the off-diagonal terms */
- for(j=i+1; j<nbat->nenergrp; j++)
+ for (j = i+1; j < nbat->nenergrp; j++)
{
/* The output should contain only one off-diagonal part */
- ind = i*nbat->nenergrp + j;
- indr = j*nbat->nenergrp + i;
+ ind = i*nbat->nenergrp + j;
+ indr = j*nbat->nenergrp + i;
Vvdw[ind] += nbat->out[nb].Vvdw[ind] + nbat->out[nb].Vvdw[indr];
Vc[ind] += nbat->out[nb].Vc[ind] + nbat->out[nb].Vc[indr];
}