155 lines
4.2 KiB
C++
155 lines
4.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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#include "dump_cfg_gz.h"
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#include "atom.h"
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#include "domain.h"
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#include "error.h"
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#include "update.h"
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#include <string.h>
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#include <zlib.h>
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using namespace LAMMPS_NS;
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#define UNWRAPEXPAND 10.0
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DumpCFGGZ::DumpCFGGZ(LAMMPS *lmp, int narg, char **arg) :
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DumpCFG(lmp, narg, arg)
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{
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gzFp = NULL;
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if (!compressed)
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error->all(FLERR,"Dump cfg/gz only writes compressed files");
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}
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/* ---------------------------------------------------------------------- */
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DumpCFGGZ::~DumpCFGGZ()
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{
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if (gzFp) gzclose(gzFp);
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gzFp = NULL;
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fp = NULL;
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}
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/* ----------------------------------------------------------------------
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generic opening of a dump file
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ASCII or binary or gzipped
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some derived classes override this function
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------------------------------------------------------------------------- */
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void DumpCFGGZ::openfile()
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{
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// single file, already opened, so just return
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if (singlefile_opened) return;
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if (multifile == 0) singlefile_opened = 1;
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// if one file per timestep, replace '*' with current timestep
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char *filecurrent = filename;
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if (multiproc) filecurrent = multiname;
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if (multifile) {
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char *filestar = filecurrent;
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filecurrent = new char[strlen(filestar) + 16];
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char *ptr = strchr(filestar,'*');
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*ptr = '\0';
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if (padflag == 0)
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sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
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filestar,update->ntimestep,ptr+1);
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else {
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char bif[8],pad[16];
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strcpy(bif,BIGINT_FORMAT);
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sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
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sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
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}
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*ptr = '*';
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}
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// each proc with filewriter = 1 opens a file
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if (filewriter) {
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if (append_flag) {
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gzFp = gzopen(filecurrent,"ab9");
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} else {
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gzFp = gzopen(filecurrent,"wb9");
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}
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if (gzFp == NULL) error->one(FLERR,"Cannot open dump file");
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} else gzFp = NULL;
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// delete string with timestep replaced
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if (multifile) delete [] filecurrent;
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}
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/* ---------------------------------------------------------------------- */
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void DumpCFGGZ::write_header(bigint n)
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{
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// set scale factor used by AtomEye for CFG viz
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// default = 1.0
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// for peridynamics, set to pre-computed PD scale factor
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// so PD particles mimic C atoms
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// for unwrapped coords, set to UNWRAPEXPAND (10.0)
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// so molecules are not split across periodic box boundaries
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double scale = 1.0;
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if (atom->peri_flag) scale = atom->pdscale;
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else if (unwrapflag == 1) scale = UNWRAPEXPAND;
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char str[64];
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sprintf(str,"Number of particles = %s\n",BIGINT_FORMAT);
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gzprintf(gzFp,str,n);
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gzprintf(gzFp,"A = %g Angstrom (basic length-scale)\n",scale);
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gzprintf(gzFp,"H0(1,1) = %g A\n",domain->xprd);
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gzprintf(gzFp,"H0(1,2) = 0 A \n");
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gzprintf(gzFp,"H0(1,3) = 0 A \n");
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gzprintf(gzFp,"H0(2,1) = %g A \n",domain->xy);
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gzprintf(gzFp,"H0(2,2) = %g A\n",domain->yprd);
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gzprintf(gzFp,"H0(2,3) = 0 A \n");
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gzprintf(gzFp,"H0(3,1) = %g A \n",domain->xz);
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gzprintf(gzFp,"H0(3,2) = %g A \n",domain->yz);
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gzprintf(gzFp,"H0(3,3) = %g A\n",domain->zprd);
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gzprintf(gzFp,".NO_VELOCITY.\n");
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gzprintf(gzFp,"entry_count = %d\n",nfield-2);
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for (int i = 0; i < nfield-5; i++)
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gzprintf(gzFp,"auxiliary[%d] = %s\n",i,auxname[i]);
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}
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/* ---------------------------------------------------------------------- */
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void DumpCFGGZ::write_data(int n, double *mybuf)
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{
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gzwrite(gzFp,mybuf,sizeof(char)*n);
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}
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/* ---------------------------------------------------------------------- */
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void DumpCFGGZ::write()
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{
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DumpCFG::write();
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if (filewriter) {
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if (multifile) {
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gzclose(gzFp);
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gzFp = NULL;
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} else {
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if (flush_flag)
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gzflush(gzFp,Z_SYNC_FLUSH);
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}
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}
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}
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