/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov 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_store.h" #include "atom.h" #include "error.h" using namespace LAMMPS_NS; /* -------------------------------------------------------------------- */ ImbalanceStore::ImbalanceStore(LAMMPS *lmp) : Imbalance(lmp), name(nullptr) {} /* -------------------------------------------------------------------- */ ImbalanceStore::~ImbalanceStore() { delete[] name; } /* -------------------------------------------------------------------- */ int ImbalanceStore::options(int narg, char **arg) { if (narg < 1) error->all(FLERR, "Illegal balance weight command"); name = utils::strdup(arg[0]); return 1; } /* -------------------------------------------------------------------- */ void ImbalanceStore::compute(double *weight) { int flag, cols; int index = atom->find_custom(name, flag, cols); // property does not exist if (index < 0 || flag != 1 || cols) error->all(FLERR, "Balance weight store vector does not exist"); double *prop = atom->dvector[index]; const int nlocal = atom->nlocal; for (int i = 0; i < nlocal; ++i) prop[i] = weight[i]; } /* -------------------------------------------------------------------- */ std::string ImbalanceStore::info() { return fmt::format(" storing weight in atom property d_{}\n", name); }