gmx_output_env_t* oenv;
gmx_rmpbc_t gpbc = nullptr;
- if (!parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc,
- 0, nullptr, &oenv))
+ if (!parse_common_args(
+ &argc, argv, PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
{
return 0;
}
useatoms.resinfo[i] = top.atoms.resinfo[prevres];
if (debug)
{
- fprintf(debug, "New residue: atom %5s %5s %6d, index entry %5d, newres %5d\n",
+ fprintf(debug,
+ "New residue: atom %5s %5s %6d, index entry %5d, newres %5d\n",
*(top.atoms.resinfo[top.atoms.atom[ii].resind].name),
- *(top.atoms.atomname[ii]), ii, i, newres);
+ *(top.atoms.atomname[ii]),
+ ii,
+ i,
+ newres);
}
}
useatoms.atom[i].resind = newres;
if (bFrames)
{
sprintf(label, "t=%.0f ps", t);
- write_xpm(out, 0, label, "Distance (nm)", "Residue Index", "Residue Index", nres, nres,
- resnr, resnr, mdmat, 0, truncate, rlo, rhi, &nlevels);
+ write_xpm(out,
+ 0,
+ label,
+ "Distance (nm)",
+ "Residue Index",
+ "Residue Index",
+ nres,
+ nres,
+ resnr,
+ resnr,
+ mdmat,
+ 0,
+ truncate,
+ rlo,
+ rhi,
+ &nlevels);
}
} while (read_next_x(oenv, status, &t, x, box));
fprintf(stderr, "\n");
totmdmat[i][j] /= nframes;
}
}
- write_xpm(opt2FILE("-mean", NFILE, fnm, "w"), 0, "Mean smallest distance", "Distance (nm)",
- "Residue Index", "Residue Index", nres, nres, resnr, resnr, totmdmat, 0, truncate,
- rlo, rhi, &nlevels);
+ write_xpm(opt2FILE("-mean", NFILE, fnm, "w"),
+ 0,
+ "Mean smallest distance",
+ "Distance (nm)",
+ "Residue Index",
+ "Residue Index",
+ nres,
+ nres,
+ resnr,
+ resnr,
+ totmdmat,
+ 0,
+ truncate,
+ rlo,
+ rhi,
+ &nlevels);
if (bCalcN)
{
snew(legend[i], STRLEN);
}
tot_nmat(nres, natoms, nframes, totnmat, tot_n, mean_n);
- fp = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Increase in number of contacts", "Residue",
- "Ratio", oenv);
+ fp = xvgropen(
+ ftp2fn(efXVG, NFILE, fnm), "Increase in number of contacts", "Residue", "Ratio", oenv);
sprintf(legend[0], "Total/mean");
sprintf(legend[1], "Total");
sprintf(legend[2], "Mean");
{
ratio = tot_n[i] / mean_n[i];
}
- fprintf(fp, "%3d %8.3f %3d %8.3f %3d %8.3f\n", i + 1, ratio, tot_n[i], mean_n[i],
- natm[i], mean_n[i] / natm[i]);
+ fprintf(fp,
+ "%3d %8.3f %3d %8.3f %3d %8.3f\n",
+ i + 1,
+ ratio,
+ tot_n[i],
+ mean_n[i],
+ natm[i],
+ mean_n[i] / natm[i]);
}
xvgrclose(fp);
}