int& atomInfo = cginfo[molculeOffsetInBlock + a];
/* Store the energy group in cginfo */
- int gid = getGroupType(mtop->groups, SimulationAtomGroupType::EnergyOutput,
+ int gid = getGroupType(mtop->groups,
+ SimulationAtomGroupType::EnergyOutput,
a_offset + molculeOffsetInBlock + a);
SET_CGINFO_GID(atomInfo, gid);
"Tabulated interaction of type '%s%s%s' with index %d cannot be used "
"because no table file whose name matched '%s' was passed via the "
"gmx mdrun -tableb command-line option.",
- interaction_function[ftype1].longname, isPlural ? "' or '" : "",
- isPlural ? interaction_function[ftype2].longname : "", i,
+ interaction_function[ftype1].longname,
+ isPlural ? "' or '" : "",
+ isPlural ? interaction_function[ftype2].longname : "",
+ i,
patternToFind.c_str());
}
}
{
if (fp)
{
- fprintf(fp, "Using the Ewald3DC correction for systems with a slab geometry%s.\n",
+ fprintf(fp,
+ "Using the Ewald3DC correction for systems with a slab geometry%s.\n",
systemHasNetCharge ? " and net charge" : "");
}
please_cite(fp, "In-Chul99a");
{
if (EEL_PME_EWALD(ic->eeltype) || EVDW_PME(ic->vdwtype))
{
- init_ewald_f_table(*ic, tableExtensionLength, ic->coulombEwaldTables.get(),
- ic->vdwEwaldTables.get());
+ init_ewald_f_table(
+ *ic, tableExtensionLength, ic->coulombEwaldTables.get(), ic->vdwEwaldTables.get());
if (fp != nullptr)
{
- fprintf(fp, "Initialized non-bonded Ewald tables, spacing: %.2e size: %zu\n\n",
- 1 / ic->coulombEwaldTables->scale, ic->coulombEwaldTables->tableF.size());
+ fprintf(fp,
+ "Initialized non-bonded Ewald tables, spacing: %.2e size: %zu\n\n",
+ 1 / ic->coulombEwaldTables->scale,
+ ic->coulombEwaldTables->tableF.size());
}
}
}
}
if (fp)
{
- fprintf(fp, "Using %s Lennard-Jones, switch between %g and %g nm\n",
- (ic->eeltype == eelSWITCH) ? "switched" : "shifted", ic->rvdw_switch, ic->rvdw);
+ fprintf(fp,
+ "Using %s Lennard-Jones, switch between %g and %g nm\n",
+ (ic->eeltype == eelSWITCH) ? "switched" : "shifted",
+ ic->rvdw_switch,
+ ic->rvdw);
}
}
interactionSelection.set(static_cast<int>(ListedForces::InteractionGroup::Rest));
isFirstLevel = false;
}
- fr->listedForces.emplace_back(
- mtop->ffparams, mtop->groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
- gmx_omp_nthreads_get(emntBonded), interactionSelection, fp);
+ fr->listedForces.emplace_back(mtop->ffparams,
+ mtop->groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
+ gmx_omp_nthreads_get(emntBonded),
+ interactionSelection,
+ fp);
}
}
else
{
// Add one ListedForces object with all listed interactions
- fr->listedForces.emplace_back(
- mtop->ffparams, mtop->groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
- gmx_omp_nthreads_get(emntBonded), ListedForces::interactionSelectionAll(), fp);
+ fr->listedForces.emplace_back(mtop->ffparams,
+ mtop->groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
+ gmx_omp_nthreads_get(emntBonded),
+ ListedForces::interactionSelectionAll(),
+ fp);
}
// QM/MM initialization if requested