{ efXVG, "-oc", "correl", ffOPTWR }, { efLOG, "-dir", "rmsf", ffOPTWR } };
#define NFILE asize(fnm)
- if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW, NFILE, fnm, asize(pargs),
- pargs, asize(desc), desc, 0, nullptr, &oenv))
+ if (!parse_common_args(
+ &argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW, NFILE, fnm, asize(pargs), pargs, asize(desc), desc, 0, nullptr, &oenv))
{
return 0;
}
|| top.atoms.atom[index[i]].resind != top.atoms.atom[index[i + 1]].resind)
{
resind = top.atoms.atom[index[i]].resind;
- pdb_bfac = find_pdb_bfac(pdbatoms, &top.atoms.resinfo[resind],
- *(top.atoms.atomname[index[i]]));
+ pdb_bfac = find_pdb_bfac(
+ pdbatoms, &top.atoms.resinfo[resind], *(top.atoms.atomname[index[i]]));
- fprintf(fp, "%5d %10.5f %10.5f\n",
+ fprintf(fp,
+ "%5d %10.5f %10.5f\n",
bRes ? top.atoms.resinfo[top.atoms.atom[index[i]].resind].nr : index[i] + 1,
- rmsf[i] * bfac, pdb_bfac);
+ rmsf[i] * bfac,
+ pdb_bfac);
}
}
xvgrclose(fp);
if (!bRes || i + 1 == isize
|| top.atoms.atom[index[i]].resind != top.atoms.atom[index[i + 1]].resind)
{
- fprintf(fp, "%5d %8.4f\n",
+ fprintf(fp,
+ "%5d %8.4f\n",
bRes ? top.atoms.resinfo[top.atoms.atom[index[i]].resind].nr : index[i] + 1,
std::sqrt(rmsf[i]));
}
if (!bRes || i + 1 == isize
|| top.atoms.atom[index[i]].resind != top.atoms.atom[index[i + 1]].resind)
{
- fprintf(fp, "%5d %8.4f\n",
+ fprintf(fp,
+ "%5d %8.4f\n",
bRes ? top.atoms.resinfo[top.atoms.atom[index[i]].resind].nr : index[i] + 1,
std::sqrt(rmsf[i]));
}
{
rvec_inc(pdbx[index[i]], xcm);
}
- write_sto_conf_indexed(opt2fn("-oq", NFILE, fnm), title, pdbatoms, pdbx, nullptr, pbcType,
- pdbbox, isize, index);
+ write_sto_conf_indexed(
+ opt2fn("-oq", NFILE, fnm), title, pdbatoms, pdbx, nullptr, pbcType, pdbbox, isize, index);
}
if (opt2bSet("-ox", NFILE, fnm))
{
}
}
/* Write a .pdb file with B-factors and optionally anisou records */
- write_sto_conf_indexed(opt2fn("-ox", NFILE, fnm), title, pdbatoms, bFactorX, nullptr,
- pbcType, pdbbox, isize, index);
+ write_sto_conf_indexed(
+ opt2fn("-ox", NFILE, fnm), title, pdbatoms, bFactorX, nullptr, pbcType, pdbbox, isize, index);
sfree(bFactorX);
}
if (bAniso)