pr_symtab(debug, 0, "After new_status", &sys->symtab);
}
+ nvsite = 0;
+ /* set parameters for virtual site construction (not for vsiten) */
+ for (mt = 0; mt < sys->nmoltype; mt++)
+ {
+ nvsite +=
+ set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
+ }
+ /* now throw away all obsolete bonds, angles and dihedrals: */
+ /* note: constraints are ALWAYS removed */
+ if (nvsite)
+ {
+ for (mt = 0; mt < sys->nmoltype; mt++)
+ {
+ clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
+ }
+ }
+
if (ir->cutoff_scheme == ecutsVERLET)
{
fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
wi);
}
- nvsite = 0;
- /* set parameters for virtual site construction (not for vsiten) */
- for (mt = 0; mt < sys->nmoltype; mt++)
- {
- nvsite +=
- set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
- }
- /* now throw away all obsolete bonds, angles and dihedrals: */
- /* note: constraints are ALWAYS removed */
- if (nvsite)
- {
- for (mt = 0; mt < sys->nmoltype; mt++)
- {
- clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
- }
- }
-
/* If we are using CMAP, setup the pre-interpolation grid */
if (plist->ncmap > 0)
{