91 lines
2.5 KiB
C++
91 lines
2.5 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
|
certain rights in this software. This software is distributed under
|
|
the GNU General Public License.
|
|
|
|
See the README file in the top-level LAMMPS directory.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "imbalance_var.h"
|
|
|
|
#include "atom.h"
|
|
#include "error.h"
|
|
#include "group.h"
|
|
#include "input.h"
|
|
#include "memory.h"
|
|
#include "variable.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* -------------------------------------------------------------------- */
|
|
|
|
ImbalanceVar::ImbalanceVar(LAMMPS *lmp) : Imbalance(lmp), name(nullptr) {}
|
|
|
|
/* -------------------------------------------------------------------- */
|
|
|
|
ImbalanceVar::~ImbalanceVar()
|
|
{
|
|
delete[] name;
|
|
}
|
|
|
|
/* -------------------------------------------------------------------- */
|
|
|
|
int ImbalanceVar::options(int narg, char **arg)
|
|
{
|
|
if (narg < 1) error->all(FLERR, "Illegal balance weight command");
|
|
name = utils::strdup(arg[0]);
|
|
init(0);
|
|
|
|
return 1;
|
|
}
|
|
|
|
/* -------------------------------------------------------------------- */
|
|
|
|
void ImbalanceVar::init(int /*flag*/)
|
|
{
|
|
id = input->variable->find(name);
|
|
if (id < 0) {
|
|
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");
|
|
}
|
|
}
|
|
|
|
/* -------------------------------------------------------------------- */
|
|
|
|
void ImbalanceVar::compute(double *weight)
|
|
{
|
|
const int all = group->find("all");
|
|
if (all < 0) return;
|
|
|
|
double *values;
|
|
const int nlocal = atom->nlocal;
|
|
memory->create(values, nlocal, "imbalance:values");
|
|
|
|
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");
|
|
|
|
for (int i = 0; i < nlocal; i++) weight[i] *= values[i];
|
|
|
|
memory->destroy(values);
|
|
}
|
|
|
|
/* -------------------------------------------------------------------- */
|
|
|
|
std::string ImbalanceVar::info()
|
|
{
|
|
return fmt::format(" weight variable: {}\n", name);
|
|
}
|