76 lines
2.6 KiB
C++
76 lines
2.6 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "write_dump.h"
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#include "comm.h"
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#include "dump.h"
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#include "dump_cfg.h"
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#include "dump_image.h"
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#include "error.h"
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#include "output.h"
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#include "update.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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void WriteDump::command(int narg, char **arg)
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{
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if (narg < 3) error->all(FLERR, "Illegal write_dump command");
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// modindex = index in args of "modify" keyword
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// will be narg if "modify" is not present
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int modindex;
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for (modindex = 0; modindex < narg; modindex++)
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if (strcmp(arg[modindex], "modify") == 0) break;
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// create the Dump instance
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// create dump command line with extra required args
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auto dumpargs = new char *[modindex + 2];
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dumpargs[0] = (char *) "WRITE_DUMP"; // dump id
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dumpargs[1] = arg[0]; // group
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dumpargs[2] = arg[1]; // dump style
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dumpargs[3] = utils::strdup(std::to_string(MAX(update->ntimestep, 1))); // dump frequency
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for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i];
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Dump *dump = output->add_dump(modindex + 2, dumpargs);
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if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]);
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// write out one frame and then delete the dump again
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// set multifile_override for DumpImage so that filename needs no "*"
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if (strcmp(arg[1], "image") == 0) (dynamic_cast<DumpImage *>(dump))->multifile_override = 1;
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if (strcmp(arg[1], "cfg") == 0) (dynamic_cast<DumpCFG *>(dump))->multifile_override = 1;
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if ((update->first_update == 0) && (comm->me == 0))
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error->warning(FLERR, "Calling write_dump before a full system init.");
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dump->init();
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dump->write();
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// delete the Dump instance and local storage
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output->delete_dump(dumpargs[0]);
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delete[] dumpargs[3];
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delete[] dumpargs;
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}
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