as = dir2str(Directive::d_atoms);
fprintf(out, "[ %s ]\n", as);
- fprintf(out, "; %4s %10s %6s %7s%6s %6s %10s %10s %6s %10s %10s\n", "nr", "type", "resnr",
- "residue", "atom", "cgnr", "charge", "mass", "typeB", "chargeB", "massB");
+ fprintf(out,
+ "; %4s %10s %6s %7s%6s %6s %10s %10s %6s %10s %10s\n",
+ "nr",
+ "type",
+ "resnr",
+ "residue",
+ "atom",
+ "cgnr",
+ "charge",
+ "mass",
+ "typeB",
+ "chargeB",
+ "massB");
qtot = 0;
if ((i == 0 || ri != at->atom[i - 1].resind) && at->resinfo[ri].rtp != nullptr)
{
qres = get_residue_charge(at, i);
- fprintf(out, "; residue %3d %-3s rtp %-4s q ", at->resinfo[ri].nr,
- *at->resinfo[ri].name, *at->resinfo[ri].rtp);
+ fprintf(out,
+ "; residue %3d %-3s rtp %-4s q ",
+ at->resinfo[ri].nr,
+ *at->resinfo[ri].name,
+ *at->resinfo[ri].rtp);
if (fabs(qres) < 0.001)
{
fprintf(out, " %s", "0.0");
/* This is true by construction, but static analysers don't know */
GMX_ASSERT(!bRTPresname || at->resinfo[at->atom[i].resind].rtp,
"-rtpres did not have residue name available");
- fprintf(out, "%6d %10s %6d%c %5s %6s %6d %10g %10g", i + 1, tpnmA, at->resinfo[ri].nr,
+ fprintf(out,
+ "%6d %10s %6d%c %5s %6s %6d %10g %10g",
+ i + 1,
+ tpnmA,
+ at->resinfo[ri].nr,
at->resinfo[ri].ic,
bRTPresname ? *(at->resinfo[at->atom[i].resind].rtp)
: *(at->resinfo[at->atom[i].resind].name),
- *(at->atomname[i]), cgnr[i], at->atom[i].q, at->atom[i].m);
+ *(at->atomname[i]),
+ cgnr[i],
+ at->atom[i].q,
+ at->atom[i].m);
if (PERTURBED(at->atom[i]))
{
tpB = at->atom[i].typeB;