static void dump_h_db(const char *fn,int nah,t_hackblock *ah)
{
FILE *fp;
char buf[STRLEN],nname[STRLEN];
int i,j,k;
sprintf(buf,"%s_new.hdb",fn);
fp = gmx_fio_fopen(buf,"w");
for(i=0; (i<nah); i++) {
fprintf(fp,"%-8s%-8d\n",ah[i].name,ah[i].nhack);
for(k=0; (k<ah[i].nhack); k++) {
strcpy(nname,ah[i].hack[k].a[0]);
nname[0] = 'H';
print_ab(fp,&ah[i].hack[k],nname);
}
}
gmx_fio_fclose(fp);
}
static void print_ter_db(char *ff,char C,int nb,t_hackblock tb[],
gpp_atomtype_t atype)
{
FILE *out;
int i,j,k,bt,nrepl,nadd,ndel;
char buf[STRLEN],nname[STRLEN];
sprintf(buf,"%s-%c_new.tdb",ff,C);
out = gmx_fio_fopen(buf,"w");
for(i=0; (i<nb); i++) {
fprintf(out,"[ %s ]\n",tb[i].name);
/* first count: */
nrepl=0;
nadd=0;
ndel=0;
for(j=0; j<tb[i].nhack; j++)
if ( tb[i].hack[j].oname!=NULL && tb[i].hack[j].nname!=NULL )
nrepl++;
else if ( tb[i].hack[j].oname==NULL && tb[i].hack[j].nname!=NULL )
nadd++;
else if ( tb[i].hack[j].oname!=NULL && tb[i].hack[j].nname==NULL )
ndel++;
else if ( tb[i].hack[j].oname==NULL && tb[i].hack[j].nname==NULL )
gmx_fatal(FARGS,"invalid hack (%s) in termini database",tb[i].name);
if (nrepl) {
fprintf(out,"[ %s ]\n",kw_names[ekwRepl-ebtsNR-1]);
for(j=0; j<tb[i].nhack; j++)
if ( tb[i].hack[j].oname!=NULL && tb[i].hack[j].nname!=NULL ) {
fprintf(out,"%s\t",tb[i].hack[j].oname);
print_atom(out,tb[i].hack[j].atom,atype,tb[i].hack[j].nname);
}
}
if (nadd) {
fprintf(out,"[ %s ]\n",kw_names[ekwAdd-ebtsNR-1]);
for(j=0; j<tb[i].nhack; j++)
if ( tb[i].hack[j].oname==NULL && tb[i].hack[j].nname!=NULL ) {
print_ab(out,&(tb[i].hack[j]),tb[i].hack[j].nname);
print_atom(out,tb[i].hack[j].atom,atype,tb[i].hack[j].nname);
}
}
if (ndel) {
fprintf(out,"[ %s ]\n",kw_names[ekwDel-ebtsNR-1]);
for(j=0; j<tb[i].nhack; j++)
if ( tb[i].hack[j].oname!=NULL && tb[i].hack[j].nname==NULL )
fprintf(out,"%s\n",tb[i].hack[j].oname);
}
for(bt=0; bt<ebtsNR; bt++)
if (tb[i].rb[bt].nb) {
fprintf(out,"[ %s ]\n", btsNames[bt]);
for(j=0; j<tb[i].rb[bt].nb; j++) {
for(k=0; k<btsNiatoms[bt]; k++)
fprintf(out,"%s%s",k?"\t":"",tb[i].rb[bt].b[j].a[k]);
if ( tb[i].rb[bt].b[j].s )
fprintf(out,"\t%s",tb[i].rb[bt].b[j].s);
fprintf(out,"\n");
}
}
fprintf(out,"\n");
}
gmx_fio_fclose(out);
}
