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lammps/src/USER-COLVARS/write_dump.cpp
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write_dump.cpp
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "write_dump.h"
#include "dump.h"
#include "style_dump.h"
#include "atom.h"
#include "group.h"
#include "error.h"
#include <string.h>
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
// syntax: write_dump <group-ID> <dump-style> <filename> [<flags>]
// flags are keywords supported by the dump command
void WriteDump::command(int narg, char **arg)
{
Dump *dump;
int lnarg;
char **larg;
if (narg < 3) error->all(FLERR,"Illegal write_dump command");
int igroup = group->find(arg[0]);
if (atom->tag_enable == 0)
error->all(FLERR,"Must have atom IDs for write_dump command");
// create the Dump class instance
lnarg = narg + 2;
larg = new char*[lnarg];
larg[0] = (char *) "WRITE_DUMP";
larg[1] = arg[0]; // group
larg[2] = arg[1]; // dump style
larg[3] = (char *) "0";
for (int i=2; i < narg; ++i)
larg[i+2] = arg[i];
if (0) return; // dummy line to enable else-if macro expansion
#define DUMP_CLASS
#define DumpStyle(key,Class) \
else if (strcmp(arg[1],#key) == 0) dump = new Class(lmp,lnarg,larg);
#include "style_dump.h"
#undef DUMP_CLASS
else error->all(FLERR,"Invalid dump style");
// tweak dump settings. write out sorted dump
lnarg = 2;
larg[0] = (char *) "sort";
larg[1] = (char *) "id";
dump->modify_params(lnarg,larg);
// write out one frame and then delete the dump again
dump->init();
dump->write();
delete dump;
delete[] larg;
}
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