/* Topology stuff */
t_trxframe fr;
TpxFileHeader tpxh;
- gmx_mtop_t* mtop = nullptr;
- int ePBC = -1;
+ gmx_mtop_t* mtop = nullptr;
+ PbcType pbcType = PbcType::Unset;
int ii, jj;
real temp, tfac;
/* Cluster size distribution (matrix) */
{
gmx_fatal(FARGS, "tpr (%d atoms) and trajectory (%d atoms) do not match!", tpxh.natoms, natoms);
}
- ePBC = read_tpx(tpr, nullptr, nullptr, &natoms, nullptr, nullptr, mtop);
+ pbcType = read_tpx(tpr, nullptr, nullptr, &natoms, nullptr, nullptr, mtop);
}
if (ndf <= -1)
{
{
if (bPBC)
{
- set_pbc(&pbc, ePBC, fr.box);
+ set_pbc(&pbc, pbcType, fr.box);
}
max_clust_size = 1;
max_clust_ind = -1;