lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, 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_group.h"
#include "atom.h"
#include "force.h"
#include "group.h"
#include "error.h"

using namespace LAMMPS_NS;

/* -------------------------------------------------------------------- */

ImbalanceGroup::ImbalanceGroup(LAMMPS *lmp) : Imbalance(lmp), id(0), factor(0)
{}

/* -------------------------------------------------------------------- */

ImbalanceGroup::~ImbalanceGroup()
{
  delete [] id;
  delete [] factor;
}

/* -------------------------------------------------------------------- */

int ImbalanceGroup::options(int narg, char **arg)
{
  if (narg < 3) error->all(FLERR,"Illegal balance weight command");

  num = force->inumeric(FLERR,arg[0]);
  if (num < 1) error->all(FLERR,"Illegal balance weight command");
  if (2*num+1 > narg) error->all(FLERR,"Illegal balance weight command");

  id = new int[num];
  factor = new double[num];
  for (int i = 0; i < num; ++i) {
    id[i] = group->find(arg[2*i+1]);
    if (id[i] < 0)
      error->all(FLERR,"Unknown group in balance weight command");
    factor[i] = force->numeric(FLERR,arg[2*i+2]);
    if (factor[i] <= 0.0) error->all(FLERR,"Illegal balance weight command");
  }
  return 2*num+1;
}

/* -------------------------------------------------------------------- */

void ImbalanceGroup::compute(double *weight)
{
  const int * const mask = atom->mask;
  const int * const bitmask = group->bitmask;
  const int nlocal = atom->nlocal;

  if (num == 0) return;

  for (int i = 0; i < nlocal; ++i) {
    const int imask = mask[i];
    for (int j = 0; j < num; ++j) {
      if (imask & bitmask[id[j]])
        weight[i] *= factor[j];
    }
  }
}

/* -------------------------------------------------------------------- */

void ImbalanceGroup::info(FILE *fp)
{
  if (num > 0) {
    const char * const * const names = group->names;

    fprintf(fp,"  group weights:");
    for (int i = 0; i < num; ++i)
      fprintf(fp," %s=%g",names[id[i]],factor[i]);
    fputs("\n",fp);
  }
}