int read_ter_db(const char *ffdir, char ter,
t_hackblock **tbptr, gpp_atomtype_t atype)
{
char ext[STRLEN];
int ntb;
sprintf(ext, ".%c.tdb", ter);
/* Search for termini database files.
* Do not generate an error when none are found.
*/
std::vector<std::string> tdbf = fflib_search_file_end(ffdir, ext, FALSE);
ntb = 0;
*tbptr = nullptr;
for (const auto &filename : tdbf)
{
read_ter_db_file(filename.c_str(), &ntb, tbptr, atype);
}
if (debug)
{
print_ter_db("new", ter, ntb, *tbptr, atype);
}
return ntb;
}
int read_ter_db(char *FF,char ter,t_hackblock **tbptr,gpp_atomtype_t atype)
{
FILE *in;
char inf[STRLEN],header[STRLEN],buf[STRLEN],line[STRLEN];
t_hackblock *tb;
int i,j,n,ni,kwnr,nb,maxnb,nh;
sprintf(inf,"%s-%c.tdb",FF,ter);
in=libopen(inf);
if (debug)
fprintf(debug,"Opened %s\n",inf);
tb=NULL;
nb=-1;
maxnb=0;
kwnr=NOTSET;
get_a_line(in,line,STRLEN);
while (!feof(in)) {
if (get_header(line,header)) {
/* this is a new block, or a new keyword */
kwnr=find_kw(header);
if (kwnr == NOTSET) {
nb++;
/* here starts a new block */
if ( nb >= maxnb ) {
maxnb+=100;
srenew(tb,maxnb);
}
clear_t_hackblock(&tb[nb]);
tb[nb].name=strdup(header);
}
} else {
if (nb < 0)
gmx_fatal(FARGS,"reading termini database: "
"directive expected before line:\n%s\n"
"This might be a file in an old format.",line);
/* this is not a header, so it must be data */
if (kwnr >= ebtsNR) {
/* this is a hack: add/rename/delete atoms */
/* make space for hacks */
if (tb[nb].nhack >= tb[nb].maxhack) {
tb[nb].maxhack+=10;
srenew(tb[nb].hack, tb[nb].maxhack);
}
nh=tb[nb].nhack;
clear_t_hack(&(tb[nb].hack[nh]));
for(i=0; i<4; i++)
tb[nb].hack[nh].a[i]=NULL;
tb[nb].nhack++;
/* get data */
n=0;
if ( kwnr==ekwRepl || kwnr==ekwDel ) {
if (sscanf(line, "%s%n", buf, &n) != 1)
gmx_fatal(FARGS,"Reading Termini Database: "
"expected atom name on line\n%s",line);
tb[nb].hack[nh].oname = strdup(buf);
/* we only replace or delete one atom at a time */
tb[nb].hack[nh].nr = 1;
} else if ( kwnr==ekwAdd ) {
read_ab(line, inf, &(tb[nb].hack[nh]));
get_a_line(in, line, STRLEN);
} else
gmx_fatal(FARGS,"unimplemented keyword number %d (%s:%d)",
kwnr,__FILE__,__LINE__);
if ( kwnr==ekwRepl || kwnr==ekwAdd ) {
snew(tb[nb].hack[nh].atom, 1);
read_atom(line+n, tb[nb].hack[nh].atom, atype,
&tb[nb].hack[nh].cgnr);
if (!tb[nb].hack[nh].nname) {
if (tb[nb].hack[nh].oname)
tb[nb].hack[nh].nname = strdup(tb[nb].hack[nh].oname);
else
gmx_fatal(FARGS,"Don't know which name the new atom should have");
}
}
} else if (kwnr >= 0 && kwnr < ebtsNR) {
/* this is bonded data: bonds, angles, dihedrals or impropers */
srenew(tb[nb].rb[kwnr].b,tb[nb].rb[kwnr].nb+1);
n=0;
for(j=0; j<btsNiatoms[kwnr]; j++) {
if ( sscanf(line+n, "%s%n", buf, &ni) == 1 )
tb[nb].rb[kwnr].b[tb[nb].rb[kwnr].nb].a[j] = strdup(buf);
else
gmx_fatal(FARGS,"Reading Termini Database: expected %d atom names (found %d) on line\n%s", btsNiatoms[kwnr], j-1, line);
n+=ni;
}
for( ; j<MAXATOMLIST; j++)
tb[nb].rb[kwnr].b[tb[nb].rb[kwnr].nb].a[j] = NULL;
strcpy(buf, "");
sscanf(line+n, "%s", buf);
tb[nb].rb[kwnr].b[tb[nb].rb[kwnr].nb].s = strdup(buf);
tb[nb].rb[kwnr].nb++;
} else
gmx_fatal(FARGS,"Reading Termini Database: Expecting a header at line\n"
"%s",line);
}
get_a_line(in,line,STRLEN);
}
nb++;
srenew(tb,nb);
fclose(in);
if (debug)
print_ter_db(FF,ter,nb,tb,atype);
*tbptr=tb;
return nb;
}
