static void moveit(FILE *log,
int left,int right,char *s,rvec xx[],t_nsborder *nsb)
{
rvec *temp;
int i,m,bP,start,homenr;
if (!xx)
return;
start=nsb->index[nsb->nodeid];
homenr=nsb->homenr[nsb->nodeid];
#ifdef DEBUG
fprintf(log,"Moving %s for trajectory file, start=%d, homenr=%d\n",
s,start,homenr);
#endif
snew(temp,homenr);
for(i=0; (i<homenr); i++)
copy_rvec(xx[start+i],temp[i]);
move_rvecs(log,FALSE,FALSE,left,right,xx,NULL,nsb->nnodes-1,nsb,NULL);
for(i=0; (i<homenr); i++) {
bP=0;
for(m=0; (m<DIM); m++)
if (fabs(xx[start+i][m] - temp[i][m]) > GMX_REAL_MIN)
bP=1;
if (bP && log)
fprintf(log,"%s[%5d] before: (%8.3f,%8.3f,%8.3f)"
" After: (%8.3f,%8.3f,%8.3f)\n",
s,start+i,temp[i][XX],temp[i][YY],temp[i][ZZ],
xx[start+i][XX],xx[start+i][YY],xx[start+i][ZZ]);
}
sfree(temp);
}
static void pd_collect_state(const t_commrec *cr, t_state *state)
{
int shift;
if (debug)
{
fprintf(debug, "Collecting state before exchange\n");
}
shift = cr->nnodes - cr->npmenodes - 1;
move_rvecs(cr, FALSE, FALSE, GMX_LEFT, GMX_RIGHT, state->x, NULL, shift, NULL);
if (state->v)
{
move_rvecs(cr, FALSE, FALSE, GMX_LEFT, GMX_RIGHT, state->v, NULL, shift, NULL);
}
if (state->sd_X)
{
move_rvecs(cr, FALSE, FALSE, GMX_LEFT, GMX_RIGHT, state->sd_X, NULL, shift, NULL);
}
}