95 lines
2.5 KiB
C++
95 lines
2.5 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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_var.h"
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#include <mpi.h>
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#include <cstring>
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#include "atom.h"
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#include "group.h"
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#include "input.h"
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#include "variable.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* -------------------------------------------------------------------- */
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ImbalanceVar::ImbalanceVar(LAMMPS *lmp) : Imbalance(lmp), name(0) {}
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/* -------------------------------------------------------------------- */
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ImbalanceVar::~ImbalanceVar()
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{
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delete [] name;
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}
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/* -------------------------------------------------------------------- */
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int ImbalanceVar::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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int len = strlen(arg[0]) + 1;
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name = new char[len];
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memcpy(name,arg[0],len);
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init(0);
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return 1;
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}
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/* -------------------------------------------------------------------- */
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void ImbalanceVar::init(int /*flag*/)
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{
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id = input->variable->find(name);
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if (id < 0) {
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error->all(FLERR,"Variable name for balance weight does not exist");
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} else {
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if (input->variable->atomstyle(id) == 0)
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error->all(FLERR,"Variable for balance weight has invalid style");
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}
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}
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/* -------------------------------------------------------------------- */
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void ImbalanceVar::compute(double *weight)
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{
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const int all = group->find("all");
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if (all < 0) return;
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double *values;
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const int nlocal = atom->nlocal;
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memory->create(values,nlocal,"imbalance:values");
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input->variable->compute_atom(id,all,values,1,0);
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int flag = 0;
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for (int i = 0; i < nlocal; i++)
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if (values[i] <= 0.0) flag = 1;
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int flagall;
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MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
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if (flagall) error->one(FLERR,"Balance weight <= 0.0");
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for (int i = 0; i < nlocal; i++) weight[i] *= values[i];
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memory->destroy(values);
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}
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/* -------------------------------------------------------------------- */
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void ImbalanceVar::info(FILE *fp)
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{
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fprintf(fp," weight variable: %s\n",name);
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}
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