90 lines
3.1 KiB
C++
90 lines
3.1 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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 "comm.h"
|
|
#include "dump.h"
|
|
#include "dump_cfg.h"
|
|
#include "dump_image.h"
|
|
#include "error.h"
|
|
#include "output.h"
|
|
#include "update.h"
|
|
|
|
#include <cstring>
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void WriteDump::command(int narg, char **arg)
|
|
{
|
|
if (narg < 3) utils::missing_cmd_args(FLERR, "write_dump", error);
|
|
|
|
// 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
|
|
|
|
// work around "fix not computed at compatible times" errors.
|
|
|
|
int dumpfreq = MAX(1, update->nsteps);
|
|
dumpfreq += update->ntimestep % dumpfreq;
|
|
|
|
std::string dump_id = "WRITE_DUMP";
|
|
auto dumpargs = new char *[modindex + 2];
|
|
dumpargs[0] = (char *) dump_id.c_str(); // dump id
|
|
dumpargs[1] = arg[0]; // group
|
|
dumpargs[2] = arg[1]; // dump style
|
|
dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency
|
|
|
|
for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i];
|
|
|
|
auto *dump = output->add_dump(modindex + 2, dumpargs);
|
|
|
|
try {
|
|
if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]);
|
|
} catch (LAMMPSException &e) {
|
|
// delete dump after error and then rethrow the exception to avoid re-use of dump-ID error
|
|
dump = output->get_dump_by_id(dump_id);
|
|
if (dump) output->delete_dump(dump_id);
|
|
throw e;
|
|
}
|
|
|
|
// 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) (dynamic_cast<DumpImage *>(dump))->multifile_override = 1;
|
|
if (strcmp(arg[1], "cfg") == 0) (dynamic_cast<DumpCFG *>(dump))->multifile_override = 1;
|
|
if ((update->first_update == 0) && (comm->me == 0))
|
|
error->warning(FLERR, "Calling write_dump before a full system init.");
|
|
|
|
dump->init();
|
|
dump->write();
|
|
|
|
// delete the Dump instance and local storage
|
|
|
|
output->delete_dump(dump_id);
|
|
delete[] dumpargs[3];
|
|
delete[] dumpargs;
|
|
}
|