/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 "dump_xyz_gz.h" #include "error.h" #include "file_writer.h" #include "update.h" #include using namespace LAMMPS_NS; DumpXYZGZ::DumpXYZGZ(LAMMPS *lmp, int narg, char **arg) : DumpXYZ(lmp, narg, arg) { if (!compressed) error->all(FLERR, "Dump xyz/gz only writes compressed files"); } /* ---------------------------------------------------------------------- */ DumpXYZGZ::~DumpXYZGZ() {} /* ---------------------------------------------------------------------- generic opening of a dump file ASCII or binary or compressed some derived classes override this function ------------------------------------------------------------------------- */ void DumpXYZGZ::openfile() { // single file, already opened, so just return if (singlefile_opened) return; if (multifile == 0) singlefile_opened = 1; // if one file per timestep, replace '*' with current timestep char *filecurrent = filename; if (multiproc) filecurrent = multiname; if (multifile) { char *filestar = filecurrent; filecurrent = new char[strlen(filestar) + 16]; char *ptr = strchr(filestar, '*'); *ptr = '\0'; if (padflag == 0) sprintf(filecurrent, "%s" BIGINT_FORMAT "%s", filestar, update->ntimestep, ptr + 1); else { char bif[8], pad[16]; strcpy(bif, BIGINT_FORMAT); sprintf(pad, "%%s%%0%d%s%%s", padflag, &bif[1]); sprintf(filecurrent, pad, filestar, update->ntimestep, ptr + 1); } *ptr = '*'; if (maxfiles > 0) { if (numfiles < maxfiles) { nameslist[numfiles] = utils::strdup(filecurrent); ++numfiles; } else { if (remove(nameslist[fileidx]) != 0) { error->warning(FLERR, fmt::format("Could not delete {}", nameslist[fileidx])); } delete[] nameslist[fileidx]; nameslist[fileidx] = utils::strdup(filecurrent); fileidx = (fileidx + 1) % maxfiles; } } } // each proc with filewriter = 1 opens a file if (filewriter) { try { writer.open(filecurrent, append_flag); } catch (FileWriterException &e) { error->one(FLERR, e.what()); } } // delete string with timestep replaced if (multifile) delete[] filecurrent; } void DumpXYZGZ::write_header(bigint ndump) { if (me == 0) { std::string header = fmt::format("{}\n", ndump); header += fmt::format("Atoms. Timestep: {}\n", update->ntimestep); writer.write(header.c_str(), header.length()); } } /* ---------------------------------------------------------------------- */ void DumpXYZGZ::write_data(int n, double *mybuf) { if (buffer_flag) { writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; int m = 0; for (int i = 0; i < n; i++) { int written = snprintf(vbuffer, VBUFFER_SIZE, format, typenames[static_cast(mybuf[m + 1])], mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); if (written > 0) { writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump xyz/gz output"); } m += size_one; } } } /* ---------------------------------------------------------------------- */ void DumpXYZGZ::write() { DumpXYZ::write(); if (filewriter) { if (multifile) { writer.close(); } else { if (flush_flag && writer.isopen()) { writer.flush(); } } } } /* ---------------------------------------------------------------------- */ int DumpXYZGZ::modify_param(int narg, char **arg) { int consumed = DumpXYZ::modify_param(narg, arg); if (consumed == 0) { try { if (strcmp(arg[0], "compression_level") == 0) { if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); int compression_level = utils::inumeric(FLERR, arg[1], false, lmp); writer.setCompressionLevel(compression_level); return 2; } } catch (FileWriterException &e) { error->one(FLERR, "Illegal dump_modify command: {}", e.what()); } } return consumed; }