forked from lijiext/lammps
89 lines
2.5 KiB
C++
89 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_group.h"
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#include "atom.h"
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#include "force.h"
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#include "group.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* -------------------------------------------------------------------- */
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ImbalanceGroup::ImbalanceGroup(LAMMPS *lmp) : Imbalance(lmp), id(0), factor(0)
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{}
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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 = force->inumeric(FLERR,arg[0]);
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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)
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error->all(FLERR,"Unknown group in balance weight command");
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factor[i] = force->numeric(FLERR,arg[2*i+2]);
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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]])
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weight[i] *= factor[j];
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}
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}
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}
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/* -------------------------------------------------------------------- */
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void ImbalanceGroup::info(FILE *fp)
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{
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if (num > 0) {
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const char * const * const names = group->names;
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fprintf(fp," group weights:");
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for (int i = 0; i < num; ++i)
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fprintf(fp," %s=%g",names[id[i]],factor[i]);
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fputs("\n",fp);
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}
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}
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