}
void mk_bonds(int nnm, t_nm2type nmt[],
- t_atoms *atoms, rvec x[], t_params *bond, int nbond[], char *ff,
- gmx_bool bPBC, matrix box, gmx_atomprop_t aps)
+ t_atoms *atoms, rvec x[], t_params *bond, int nbond[],
+ gmx_bool bPBC, matrix box)
{
t_param b;
int i, j;
}
static void print_rtp(const char *filenm, const char *title, t_atoms *atoms,
- t_params plist[], gpp_atomtype_t atype, int cgnr[],
- int nbts, int bts[])
+ t_params plist[], gpp_atomtype_t atype, int cgnr[])
{
FILE *fp;
int i, tp;
t_nextnb nnb;
t_nm2type *nm2t;
t_mols mymol;
- gmx_atomprop_t aps;
int nnm;
char title[STRLEN], forcefield[32], ffdir[STRLEN];
rvec *x; /* coordinates? */
gmx_fatal(FARGS, "Specify at least one output file");
}
- aps = gmx_atomprop_init();
-
/* Force field selection, interactive or direct */
choose_ff(strcmp(ff, "select") == 0 ? NULL : ff,
forcefield, sizeof(forcefield),
}
printf("Generating bonds from distances...\n");
snew(nbonds, atoms->nr);
- mk_bonds(nnm, nm2t, atoms, x, &(plist[F_BONDS]), nbonds, forcefield,
- bPBC, box, aps);
+ mk_bonds(nnm, nm2t, atoms, x, &(plist[F_BONDS]), nbonds, bPBC, box);
open_symtab(&symtab);
atype = set_atom_type(&symtab, atoms, &(plist[F_BONDS]), nbonds, nnm, nm2t);
if (bRTP)
{
print_rtp(ftp2fn(efRTP, NFILE, fnm), "Generated by x2top",
- atoms, plist, atype, cgnr, asize(bts), bts);
+ atoms, plist, atype, cgnr);
}
if (debug)