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clang-format apip package.

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This commit is contained in:
David Immel
2025-06-05 20:46:32 +02:00
parent 6c798f1847
commit e5f0e23a11
4 changed files with 33 additions and 20 deletions
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15
src/APIP/fix_lambda_thermostat_apip.cpp
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@ -60,7 +60,8 @@ FixLambdaThermostatAPIP::FixLambdaThermostatAPIP(LAMMPS *lmp, int narg, char **a
for (int iarg = 3; iarg < narg; iarg++) {
if (strcmp(arg[iarg], "seed") == 0) {
if (iarg + 1 >= narg) error->all(FLERR, "fix lambda_thermostat/apip: seed requires one argument");
if (iarg + 1 >= narg)
error->all(FLERR, "fix lambda_thermostat/apip: seed requires one argument");
seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
if (seed <= 0) { error->all(FLERR, "fix lambda_thermostat/apip seed <= 0"); }
iarg++;
@ -124,7 +125,8 @@ FixLambdaThermostatAPIP::FixLambdaThermostatAPIP(LAMMPS *lmp, int narg, char **a
// zero the array since a variable may access it before first run
nmax_stats = atom->nmax;
memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat/apip:peratom_stats");
memory->create(peratom_stats, nmax_stats, size_peratom_cols,
"lambda_thermostat/apip:peratom_stats");
array_atom = peratom_stats;
int nlocal = atom->nlocal;
@ -173,7 +175,8 @@ void FixLambdaThermostatAPIP::init()
int counter = 0;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style, "lambda_thermostat/apip") == 0) counter++;
if (counter > 1) error->all(FLERR, "fix lambda_thermostat/apip: more than one fix lambda_thermostat/apip");
if (counter > 1)
error->all(FLERR, "fix lambda_thermostat/apip: more than one fix lambda_thermostat/apip");
// local neighbor list
// create pages if first time or if neighbor pgsize/oneatom has changed
@ -308,7 +311,8 @@ void FixLambdaThermostatAPIP::init_peratom_stats()
if (atom->nmax > nmax_stats) {
memory->destroy(peratom_stats);
nmax_stats = atom->nmax;
memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat/apip:peratom_stats");
memory->create(peratom_stats, nmax_stats, size_peratom_cols,
"lambda_thermostat/apip:peratom_stats");
array_atom = peratom_stats;
}
@ -472,7 +476,8 @@ void FixLambdaThermostatAPIP::apply_thermostat()
// rescale velocities relative to centre of mass velocity
const int n_ngh = MIN(rescaling_N_neighbours, jnum);
if (n_ngh < 2)
error->one(FLERR, "fix lambda_thermostat/apip: rescaling not possible for local ngh list size {}",
error->one(FLERR,
"fix lambda_thermostat/apip: rescaling not possible for local ngh list size {}",
jnum);
// 1. calculate centre of mass velocity