t_trxstatus* status;
gmx_bool bNShell, bPDBout;
t_topology top;
- int ePBC;
+ PbcType pbcType;
rvec * x, *xsol, xcom, dx;
matrix box;
t_pbc pbc;
return 0;
}
- read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &x, nullptr, box, TRUE);
+ read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &x, nullptr, box, TRUE);
sfree(x);
/* get index groups */
}
out = open_trx(opt2fn("-o", NFILE, fnm), "w");
}
- gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms);
+ gpbc = gmx_rmpbc_init(&top.idef, pbcType, natoms);
do
{
gmx_rmpbc(gpbc, natoms, box, x);
- set_pbc(&pbc, ePBC, box);
+ set_pbc(&pbc, pbcType, box);
if (ref_a == -1)
{