npargs = asize(pa);
ppa = add_acf_pargs(&npargs, pa);
- if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW, NFILE, fnm, npargs, ppa,
- asize(desc), desc, 0, nullptr, &oenv))
+ if (!parse_common_args(
+ &argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW, NFILE, fnm, npargs, ppa, asize(desc), desc, 0, nullptr, &oenv))
{
sfree(ppa);
return 0;
t0 = t;
if (bQ)
{
- out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Radius of Charge (total and around axes)",
- "Time (ps)", "Rg (nm)", oenv);
+ out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
+ "Radius of Charge (total and around axes)",
+ "Time (ps)",
+ "Rg (nm)",
+ oenv);
}
else if (bMOI)
{
- out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Moments of inertia (total and around axes)",
- "Time (ps)", "I (a.m.u. nm\\S2\\N)", oenv);
+ out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
+ "Moments of inertia (total and around axes)",
+ "Time (ps)",
+ "I (a.m.u. nm\\S2\\N)",
+ oenv);
}
else
{
- out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Radius of gyration (total and around axes)",
- "Time (ps)", "Rg (nm)", oenv);
+ out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
+ "Radius of gyration (total and around axes)",
+ "Time (ps)",
+ "Rg (nm)",
+ oenv);
}
if (bMOI)
{
tm = sub_xcm(nz == 0 ? x_s : x, nam, index + mol * nam, top.atoms.atom, xcm, bQ);
if (nz == 0)
{
- gyro += calc_gyro(x_s, nam, index + mol * nam, top.atoms.atom, tm, gvec1, d1, bQ,
- bRot, bMOI, trans);
+ gyro += calc_gyro(
+ x_s, nam, index + mol * nam, top.atoms.atom, tm, gvec1, d1, bQ, bRot, bMOI, trans);
}
else
{
{
int mode = eacVector;
- do_autocorr(opt2fn("-acf", NFILE, fnm), oenv, "Moment of inertia vector ACF", j, 3,
- moi_trans, (t - t0) / j, mode, FALSE);
+ do_autocorr(opt2fn("-acf", NFILE, fnm),
+ oenv,
+ "Moment of inertia vector ACF",
+ j,
+ 3,
+ moi_trans,
+ (t - t0) / j,
+ mode,
+ FALSE);
do_view(oenv, opt2fn("-acf", NFILE, fnm), "-nxy");
}