}
}
+static void check_shells_inputrec(gmx_mtop_t *mtop,
+ t_inputrec *ir,
+ warninp_t wi)
+{
+ gmx_mtop_atomloop_all_t aloop;
+ t_atom *atom;
+ int a, nshells = 0;
+ char warn_buf[STRLEN];
+
+ aloop = gmx_mtop_atomloop_all_init(mtop);
+ while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
+ {
+ if (atom->ptype == eptShell ||
+ atom->ptype == eptBond)
+ {
+ nshells++;
+ }
+ }
+ if (IR_TWINRANGE(*ir) && (nshells > 0))
+ {
+ snprintf(warn_buf, STRLEN,
+ "The combination of using shells and a twin-range cut-off is not supported");
+ warning_error(wi, warn_buf);
+ }
+ if ((nshells > 0) && (ir->nstcalcenergy != 1))
+ {
+ set_warning_line(wi, "unknown", -1);
+ snprintf(warn_buf, STRLEN,
+ "There are %d shells, changing nstcalcenergy from %d to 1",
+ nshells, ir->nstcalcenergy);
+ ir->nstcalcenergy = 1;
+ warning(wi, warn_buf);
+ }
+}
+
static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
{
int nint, mb;
check_vel(sys, state.v);
}
+ /* check for shells and inpurecs */
+ check_shells_inputrec(sys, ir, wi);
+
/* check masses */
check_mol(sys, wi);