88 lines
2.6 KiB
C++
88 lines
2.6 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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LAMMPS development team: developers@lammps.org
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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_group.h"
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#include "atom.h"
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#include "error.h"
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#include "group.h"
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using namespace LAMMPS_NS;
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/* -------------------------------------------------------------------- */
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ImbalanceGroup::ImbalanceGroup(LAMMPS *lmp) : Imbalance(lmp), id(nullptr), factor(nullptr) {}
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/* -------------------------------------------------------------------- */
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ImbalanceGroup::~ImbalanceGroup()
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{
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delete[] id;
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delete[] factor;
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}
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/* -------------------------------------------------------------------- */
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int ImbalanceGroup::options(int narg, char **arg)
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{
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if (narg < 3) error->all(FLERR, "Illegal balance weight command");
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num = utils::inumeric(FLERR, arg[0], false, lmp);
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if (num < 1) error->all(FLERR, "Illegal balance weight command");
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if (2 * num + 1 > narg) error->all(FLERR, "Illegal balance weight command");
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id = new int[num];
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factor = new double[num];
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for (int i = 0; i < num; ++i) {
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id[i] = group->find(arg[2 * i + 1]);
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if (id[i] < 0) error->all(FLERR, "Unknown group in balance weight command: {}", arg[2 * i + 1]);
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factor[i] = utils::numeric(FLERR, arg[2 * i + 2], false, lmp);
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if (factor[i] <= 0.0) error->all(FLERR, "Illegal balance weight command");
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}
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return 2 * num + 1;
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}
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/* -------------------------------------------------------------------- */
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void ImbalanceGroup::compute(double *weight)
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{
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const int *const mask = atom->mask;
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const int *const bitmask = group->bitmask;
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const int nlocal = atom->nlocal;
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if (num == 0) return;
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for (int i = 0; i < nlocal; ++i) {
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const int imask = mask[i];
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for (int j = 0; j < num; ++j) {
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if (imask & bitmask[id[j]]) weight[i] *= factor[j];
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}
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}
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}
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/* -------------------------------------------------------------------- */
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std::string ImbalanceGroup::info()
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{
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std::string mesg;
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if (num > 0) {
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const char *const *const names = group->names;
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mesg += " group weights:";
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for (int i = 0; i < num; ++i) mesg += fmt::format(" {}={}", names[id[i]], factor[i]);
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mesg += "\n";
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}
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return mesg;
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}
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