int i, j, nall, nbb, nca, teller;
int * bbindex, *caindex, *allindex;
t_topology* top;
- int ePBC;
+ PbcType pbcType;
rvec * x, *xref;
real t;
real rms;
bRange = (opt2parg_bSet("-ahxstart", asize(pa), pa) && opt2parg_bSet("-ahxend", asize(pa), pa));
- top = read_top(ftp2fn(efTPR, NFILE, fnm), &ePBC);
+ top = read_top(ftp2fn(efTPR, NFILE, fnm), &pbcType);
natoms = read_first_x(oenv, &status, opt2fn("-f", NFILE, fnm), &t, &x, box);
pr_bb(stdout, nres, bb);
}
- gpbc = gmx_rmpbc_init(&top->idef, ePBC, natoms);
+ gpbc = gmx_rmpbc_init(&top->idef, pbcType, natoms);
teller = 0;
do
if (teller == 1)
{
write_sto_conf(opt2fn("-cz", NFILE, fnm), "Helix fitted to Z-Axis", &(top->atoms),
- x, nullptr, ePBC, box);
+ x, nullptr, pbcType, box);
}
xf[efhRAD].val = radius(xf[efhRAD].fp2, nca, caindex, x);