real t, t0, t1, dt;
gmx_rmpbc_t gpbc = nullptr;
t_topology* top;
- int ePBC;
+ PbcType pbcType;
t_filenm fnm[] = { { efTRX, "-f", nullptr, ffREAD },
{ efTPR, nullptr, nullptr, ffREAD },
{ efNDX, nullptr, nullptr, ffREAD },
"these can not be atom doublets\n");
}
- top = read_top(ftp2fn(efTPR, NFILE, fnm), &ePBC);
+ top = read_top(ftp2fn(efTPR, NFILE, fnm), &pbcType);
snew(c1, nvec);
for (i = 0; (i < nvec); i++)
natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
snew(x_s, natoms);
- gpbc = gmx_rmpbc_init(&(top->idef), ePBC, natoms);
+ gpbc = gmx_rmpbc_init(&(top->idef), pbcType, natoms);
/* Start the loop over frames */
t0 = t;