{
fprintf(debug,
"Hack '%s' %d, replacing nname '%s' with '%s' (old name '%s')\n",
- localAtomName.c_str(), pos, patch->nname.c_str(),
+ localAtomName.c_str(),
+ pos,
+ patch->nname.c_str(),
singlePatch.nname.c_str(),
patch->oname.empty() ? "" : patch->oname.c_str());
}
for (int k = 0; k < singlePatch.nr; k++)
{
expand_hackblocks_one(
- newPatch, globalPatches->at(globalPatches->size() - singlePatch.nr + k).nname,
- globalPatches, bN, bC);
+ newPatch,
+ globalPatches->at(globalPatches->size() - singlePatch.nr + k).nname,
+ globalPatches,
+ bN,
+ bC);
}
}
}
bool bFoundAll = true;
for (int m = 0; (m < patch->nctl && bFoundAll); m++)
{
- int ia = pdbasearch_atom(patch->a[m].c_str(), rnr, pdba, bCheckMissing ? "atom" : "check",
- !bCheckMissing, cyclicBondsIndex);
+ int ia = pdbasearch_atom(patch->a[m].c_str(),
+ rnr,
+ pdba,
+ bCheckMissing ? "atom" : "check",
+ !bCheckMissing,
+ cyclicBondsIndex);
if (ia < 0)
{
/* not found in original atoms, might still be in
"Atom %s not found in residue %s %d"
", rtp entry %s"
" while adding hydrogens",
- patch->a[m].c_str(), *pdba->resinfo[rnr].name,
- pdba->resinfo[rnr].nr, *pdba->resinfo[rnr].rtp);
+ patch->a[m].c_str(),
+ *pdba->resinfo[rnr].name,
+ pdba->resinfo[rnr].nr,
+ *pdba->resinfo[rnr].rtp);
}
}
}
{
if (gmx_debug_at)
{
- fprintf(debug, "Replacing %d '%s' with (old name '%s') %s\n", newi,
+ fprintf(debug,
+ "Replacing %d '%s' with (old name '%s') %s\n",
+ newi,
((*modifiedAtoms)->atomname[newi] && *(*modifiedAtoms)->atomname[newi])
? *(*modifiedAtoms)->atomname[newi]
: "",
}
if (debug)
{
- fprintf(debug, " %s %g %g", *(*modifiedAtoms)->atomname[newi],
- (*modifiedAtoms)->atom[newi].m, (*modifiedAtoms)->atom[newi].q);
+ fprintf(debug,
+ " %s %g %g",
+ *(*modifiedAtoms)->atomname[newi],
+ (*modifiedAtoms)->atom[newi].m,
+ (*modifiedAtoms)->atom[newi].q);
}
}
}
do
{
nold = nnew;
- nnew = add_h_low(initialAtoms, localAtoms, xptr, globalPatches, symtab, nterpairs, ntdb,
- ctdb, rN, rC, FALSE, cyclicBondsIndex);
+ nnew = add_h_low(
+ initialAtoms, localAtoms, xptr, globalPatches, symtab, nterpairs, ntdb, ctdb, rN, rC, FALSE, cyclicBondsIndex);
niter++;
if (niter > 100)
{
if (!bAllowMissing)
{
/* Call add_h_low once more, now only for the missing atoms check */
- add_h_low(initialAtoms, localAtoms, xptr, globalPatches, symtab, nterpairs, ntdb, ctdb, rN,
- rC, TRUE, cyclicBondsIndex);
+ add_h_low(initialAtoms, localAtoms, xptr, globalPatches, symtab, nterpairs, ntdb, ctdb, rN, rC, TRUE, cyclicBondsIndex);
}
return nnew;