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This commit is contained in:
Axel Kohlmeyer
2021-09-17 22:49:57 -04:00
parent cd3efc3fa8
commit 385220fd4b
62 changed files with 322 additions and 386 deletions
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21
src/imbalance_var.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -25,20 +24,20 @@ using namespace LAMMPS_NS;
/* -------------------------------------------------------------------- */
ImbalanceVar::ImbalanceVar(LAMMPS *lmp) : Imbalance(lmp), name(0) {}
ImbalanceVar::ImbalanceVar(LAMMPS *lmp) : Imbalance(lmp), name(nullptr) {}
/* -------------------------------------------------------------------- */
ImbalanceVar::~ImbalanceVar()
{
delete [] name;
delete[] name;
}
/* -------------------------------------------------------------------- */
int ImbalanceVar::options(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal balance weight command");
if (narg < 1) error->all(FLERR, "Illegal balance weight command");
name = utils::strdup(arg[0]);
init(0);
@ -51,10 +50,10 @@ void ImbalanceVar::init(int /*flag*/)
{
id = input->variable->find(name);
if (id < 0) {
error->all(FLERR,"Variable name for balance weight does not exist");
error->all(FLERR, "Variable name for balance weight does not exist");
} else {
if (input->variable->atomstyle(id) == 0)
error->all(FLERR,"Variable for balance weight has invalid style");
error->all(FLERR, "Variable for balance weight has invalid style");
}
}
@ -67,16 +66,16 @@ void ImbalanceVar::compute(double *weight)
double *values;
const int nlocal = atom->nlocal;
memory->create(values,nlocal,"imbalance:values");
memory->create(values, nlocal, "imbalance:values");
input->variable->compute_atom(id,all,values,1,0);
input->variable->compute_atom(id, all, values, 1, 0);
int flag = 0;
for (int i = 0; i < nlocal; i++)
if (values[i] <= 0.0) flag = 1;
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall) error->one(FLERR,"Balance weight <= 0.0");
MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
if (flagall) error->one(FLERR, "Balance weight <= 0.0");
for (int i = 0; i < nlocal; i++) weight[i] *= values[i];
@ -87,5 +86,5 @@ void ImbalanceVar::compute(double *weight)
std::string ImbalanceVar::info()
{
return fmt::format(" weight variable: {}\n",name);
return fmt::format(" weight variable: {}\n", name);
}