static void project(const char* trajfile,
const t_topology* top,
- int ePBC,
+ PbcType pbcType,
matrix topbox,
const char* projfile,
const char* twodplotfile,
if (top)
{
- gpbc = gmx_rmpbc_init(&top->idef, ePBC, nat);
+ gpbc = gmx_rmpbc_init(&top->idef, pbcType, nat);
}
for (i = 0; i < nat; i++)
}
else
{
- write_sto_conf(threedplotfile, str, &atoms, x, nullptr, ePBC, box);
+ write_sto_conf(threedplotfile, str, &atoms, x, nullptr, pbcType, box);
}
done_atom(&atoms);
}
#define NPA asize(pa)
t_topology top;
- int ePBC = -1;
- const t_atoms* atoms = nullptr;
+ PbcType pbcType = PbcType::Unset;
+ const t_atoms* atoms = nullptr;
rvec * xtop, *xref1, *xref2, *xrefp = nullptr;
gmx_bool bDMR1, bDMA1, bDMR2, bDMA2;
int nvec1, nvec2, *eignr1 = nullptr, *eignr2 = nullptr;
}
else
{
- bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xtop, nullptr, topbox, bM);
+ bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &xtop, nullptr, topbox, bM);
atoms = &top.atoms;
- gpbc = gmx_rmpbc_init(&top.idef, ePBC, atoms->nr);
+ gpbc = gmx_rmpbc_init(&top.idef, pbcType, atoms->nr);
gmx_rmpbc(gpbc, atoms->nr, topbox, xtop);
/* Fitting is only required for the projection */
if (bProj && bFit1)
if (bProj)
{
- project(bTraj ? opt2fn("-f", NFILE, fnm) : nullptr, bTop ? &top : nullptr, ePBC, topbox,
+ project(bTraj ? opt2fn("-f", NFILE, fnm) : nullptr, bTop ? &top : nullptr, pbcType, topbox,
ProjOnVecFile, TwoDPlotFile, ThreeDPlotFile, FilterFile, skip, ExtremeFile,
bFirstLastSet, max, nextr, atoms, natoms, index, bFit1, xrefp, nfit, ifit, w_rls,
sqrtm, xav1, eignr1, eigvec1, noutvec, outvec, bSplit, oenv);