void get_stx_coordnum(const char *infile, int *natoms)
{
FILE *in;
int ftp, tpxver, tpxgen;
t_trxframe fr;
char g96_line[STRLEN+1];
ftp = fn2ftp(infile);
range_check(ftp, 0, efNR);
switch (ftp)
{
case efGRO:
get_coordnum(infile, natoms);
break;
case efG96:
in = gmx_fio_fopen(infile, "r");
fr.title = NULL;
fr.natoms = -1;
fr.atoms = NULL;
fr.x = NULL;
fr.v = NULL;
fr.f = NULL;
*natoms = read_g96_conf(in, infile, &fr, g96_line);
gmx_fio_fclose(in);
break;
case efPDB:
case efBRK:
case efENT:
in = gmx_fio_fopen(infile, "r");
get_pdb_coordnum(in, natoms);
gmx_fio_fclose(in);
break;
case efESP:
*natoms = get_espresso_coordnum(infile);
break;
case efTPA:
case efTPB:
case efTPR:
{
t_tpxheader tpx;
read_tpxheader(infile, &tpx, TRUE, &tpxver, &tpxgen);
*natoms = tpx.natoms;
break;
}
default:
gmx_fatal(FARGS, "File type %s not supported in get_stx_coordnum",
ftp2ext(ftp));
}
}
static int pdb_first_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
{
initcount(status);
fprintf(stderr,"Reading frames from pdb file");
frewind(fp);
get_pdb_coordnum(fp, &fr->natoms);
if (fr->natoms==0)
gmx_fatal(FARGS,"\nNo coordinates in pdb file\n");
frewind(fp);
snew(fr->x,fr->natoms);
pdb_next_x(status, fp, fr);
return fr->natoms;
}
static void get_stx_coordnum(const char *infile, int *natoms)
{
FILE *in;
int ftp;
t_trxframe fr;
char g96_line[STRLEN+1];
ftp = fn2ftp(infile);
range_check(ftp, 0, efNR);
switch (ftp)
{
case efGRO:
get_coordnum(infile, natoms);
break;
case efG96:
{
in = gmx_fio_fopen(infile, "r");
fr.title = NULL;
fr.natoms = -1;
fr.atoms = NULL;
fr.x = NULL;
fr.v = NULL;
fr.f = NULL;
*natoms = read_g96_conf(in, infile, &fr, NULL, g96_line);
sfree(const_cast<char *>(fr.title));
gmx_fio_fclose(in);
break;
}
case efPDB:
case efBRK:
case efENT:
in = gmx_fio_fopen(infile, "r");
get_pdb_coordnum(in, natoms);
gmx_fio_fclose(in);
break;
case efESP:
*natoms = get_espresso_coordnum(infile);
break;
default:
gmx_fatal(FARGS, "File type %s not supported in get_stx_coordnum",
ftp2ext(ftp));
}
}