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write_dump.cpp
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Sat, Nov 2, 08:33

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 <string.h>
#include "write_dump.h"
#include "style_dump.h"
#include "dump.h"
#include "dump_image.h"
#include "atom.h"
#include "group.h"
#include "input.h"
#include "update.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
void WriteDump::command(int narg, char **arg)
{
if (narg < 3) error->all(FLERR,"Illegal write_dump command");
// modindex = index in args of "modify" keyword
// will be narg if "modify" is not present
int modindex;
for (modindex = 0; modindex < narg; modindex++)
if (strcmp(arg[modindex],"modify") == 0) break;
// create the Dump instance
// create dump command line with extra required args
Dump *dump;
char **dumpargs = new char*[modindex+2];
dumpargs[0] = (char *) "WRITE_DUMP"; // dump id
dumpargs[1] = arg[0]; // group
dumpargs[2] = arg[1]; // dump style
dumpargs[3] = (char *) "1"; // dump frequency
for (int i = 2; i < modindex; ++i)
dumpargs[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,modindex+2,dumpargs);
#include "style_dump.h"
#undef DUMP_CLASS
else error->all(FLERR,"Unknown dump style");
if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]);
// write out one frame and then delete the dump again
// set multifile_override for DumpImage so that filename needs no "*"
if (strcmp(arg[1],"image") == 0)
((DumpImage *) dump)->multifile_override = 1;
if (strcmp(arg[1],"cfg") == 0)
((DumpCFG *) dump)->multifile_override = 1;
if (update->first_update == 0)
error->warning(FLERR,"Calling write_dump before a full system init.");
dump->init();
dump->write();
// delete the Dump instance and local storage
delete dump;
delete [] dumpargs;
}

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