void write_sto_conf(const char *outfile, const char *title, t_atoms *atoms,
rvec x[], rvec *v, int ePBC, matrix box)
{
FILE *out;
int ftp;
t_trxframe fr;
ftp = fn2ftp(outfile);
switch (ftp)
{
case efGRO:
write_conf_p(outfile, title, atoms, 3, x, v, box);
break;
case efG96:
clear_trxframe(&fr, TRUE);
fr.bTitle = TRUE;
fr.title = title;
fr.natoms = atoms->nr;
fr.bAtoms = TRUE;
fr.atoms = atoms;
fr.bX = TRUE;
fr.x = x;
if (v)
{
fr.bV = TRUE;
fr.v = v;
}
fr.bBox = TRUE;
copy_mat(box, fr.box);
out = gmx_fio_fopen(outfile, "w");
write_g96_conf(out, &fr, -1, NULL);
gmx_fio_fclose(out);
break;
case efPDB:
case efBRK:
case efENT:
out = gmx_fio_fopen(outfile, "w");
write_pdbfile(out, title, atoms, x, ePBC, box, ' ', -1, NULL, TRUE);
gmx_fio_fclose(out);
break;
case efESP:
out = gmx_fio_fopen(outfile, "w");
write_espresso_conf_indexed(out, title, atoms, atoms->nr, NULL, x, v, box);
gmx_fio_fclose(out);
break;
case efTPR:
gmx_fatal(FARGS, "Sorry, can not write a topology to %s", outfile);
break;
default:
gmx_incons("Not supported in write_sto_conf");
}
}
static void write_conf(const char *outfile, const char *title, t_atoms *atoms,
rvec *x, rvec *v, matrix box)
{
write_conf_p(outfile, title, atoms, 3, x, v, box);
}
