65 lines
1.9 KiB
C++
65 lines
1.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "imbalance_store.h"
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#include "atom.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* -------------------------------------------------------------------- */
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ImbalanceStore::ImbalanceStore(LAMMPS *lmp) : Imbalance(lmp), name(nullptr) {}
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/* -------------------------------------------------------------------- */
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ImbalanceStore::~ImbalanceStore()
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{
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delete[] name;
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}
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/* -------------------------------------------------------------------- */
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int ImbalanceStore::options(int narg, char **arg)
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{
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if (narg < 1) error->all(FLERR, "Illegal balance weight command");
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name = utils::strdup(arg[0]);
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return 1;
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}
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/* -------------------------------------------------------------------- */
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void ImbalanceStore::compute(double *weight)
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{
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int flag, cols;
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int index = atom->find_custom(name, flag, cols);
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// property does not exist
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if (index < 0 || flag != 1 || cols)
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error->all(FLERR, "Balance weight store vector does not exist");
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double *prop = atom->dvector[index];
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const int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; ++i) prop[i] = weight[i];
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}
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/* -------------------------------------------------------------------- */
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std::string ImbalanceStore::info()
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{
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return fmt::format(" storing weight in atom property d_{}\n", name);
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}
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