static void at2bonds(t_params *psb, t_hackblock *hb,
t_atoms *atoms,
rvec x[],
- real long_bond_dist, real short_bond_dist,
- gmx_bool bAllowMissing)
+ real long_bond_dist, real short_bond_dist)
{
int resind, i, j, k;
atom_id ai, aj;
}
}
-void add_atom_to_restp(t_restp *restp, int resnr, int at_start, const t_hack *hack)
+void add_atom_to_restp(t_restp *restp, int at_start, const t_hack *hack)
{
char buf[STRLEN];
int k;
if ( (*hb)[i].hack[j].oname == NULL)
{
/* we're adding: */
- add_atom_to_restp(&(*restp)[i], resinfo[i].nr, l,
- &(*hb)[i].hack[j]);
+ add_atom_to_restp(&(*restp)[i], l, &(*hb)[i].hack[j]);
}
else
{
start_at, rptr->resname, newnm);
}
/* We can add the atom after atom start_nr */
- add_atom_to_restp(rptr, resnr, start_nr,
- &hbr->hack[j]);
+ add_atom_to_restp(rptr, start_nr, &hbr->hack[j]);
bFoundInAdd = TRUE;
}
t_atoms *atoms, rvec **x, gpp_atomtype_t atype, t_symtab *tab,
int nrtp, t_restp rtp[],
t_restp *restp, t_hackblock *hb,
- int nterpairs, t_hackblock **ntdb, t_hackblock **ctdb,
gmx_bool bAllowMissing,
gmx_bool bVsites, gmx_bool bVsiteAromatics,
- const char *ff, const char *ffdir,
+ const char *ffdir,
real mHmult,
int nssbonds, t_ssbond *ssbonds,
real long_bond_dist, real short_bond_dist,
/* Make bonds */
at2bonds(&(plist[F_BONDS]), hb,
atoms, *x,
- long_bond_dist, short_bond_dist, bAllowMissing);
+ long_bond_dist, short_bond_dist);
/* specbonds: disulphide bonds & heme-his */
do_ssbonds(&(plist[F_BONDS]),