dump_xyz.cpp

/* ----------------------------------------------------------------------
   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 "string.h"
#include "dump_xyz.h"
#include "atom.h"
#include "group.h"
#include "error.h"
#include "memory.h"

using namespace LAMMPS_NS;

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

DumpXYZ::DumpXYZ(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
{
  if (narg != 5) error->all("Illegal dump xyz command");
  if (binary || multiproc) error->all("Invalid dump xyz filename");

  size_one = 5;

  char *str = "%d %g %g %g";
  int n = strlen(str) + 1;
  format_default = new char[n];
  strcpy(format_default,str);

  // allocate global array for atom coords if group is all

  if (igroup == 0) {
    natoms = static_cast<int> (atom->natoms);
    if (natoms <= 0) error->all("Invalid natoms for dump xyz");
    if (atom->tag_consecutive() == 0)
      error->all("Atom IDs must be consecutive for dump xyz");
    types = (int *) memory->smalloc(natoms*sizeof(int),"dump:types");
    coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
  }

  // one-time file open

  if (multifile == 0) openfile();
  ntotal = 0;
}

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

DumpXYZ::~DumpXYZ()
{
  if (igroup == 0) {
    memory->sfree(types);
    memory->sfree(coords);
  }
}

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

void DumpXYZ::init()
{
  delete [] format;
  char *str;
  if (format_user) str = format_user;