void cells_on_max_cut_change(int shrink)
{
double old_max_range = max_range;
calc_maximal_cutoff();
if (max_cut > 0.0) {
if (skin >= 0.0)
max_range = max_cut + skin;
else
/* if the skin is not yet set, assume zero. */
max_range = max_cut;
}
else
/* if no interactions yet, we also don't need a skin */
max_range = 0.0;
/* no need to do something if
1. the range didn't change numerically (<= necessary for the start case,
when max_range and old_max_range == 0.0)
2. it shrank, and we shouldn't shrink (NpT) */
if ((fabs(max_range - old_max_range) <= ROUND_ERROR_PREC * max_range) ||
(!shrink && (max_range < old_max_range)))
return;
cells_re_init(CELL_STRUCTURE_CURRENT);
for (int i = 0; i < 3; i++)
if (local_box_l[i] < max_range) {
char *errtext = runtime_error(128 + TCL_INTEGER_SPACE);
ERROR_SPRINTF(errtext,"{013 box_l in direction %d is still too small} ", i);
}
}
void integrate_vv_recalc_maxrange()
{
INTEG_TRACE(fprintf(stderr,"%d: integrate_vv_recalc_maxrange:\n",this_node));
/* maximal interaction cutoff */
calc_maximal_cutoff();
if (max_cut <= 0.0) {
max_range = -1.0;
max_range2 = -1.0;
return;
}
max_range = max_cut;
max_range_non_bonded = max_cut_non_bonded;
/* at beginning be nice */
if (skin > 0.0) {
max_range += skin;
max_range_non_bonded += skin;
}
max_range2 = SQR(max_range);
max_range_non_bonded2 = SQR(max_range_non_bonded);
}
