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dump_atom_gz.cpp
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Sun, Nov 10, 06:05

dump_atom_gz.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.
------------------------------------------------------------------------- */
#include "dump_atom_gz.h"
#include "domain.h"
#include "error.h"
#include "update.h"
#include <string.h>
using namespace LAMMPS_NS;
DumpAtomGZ::DumpAtomGZ(LAMMPS *lmp, int narg, char **arg) :
DumpAtom(lmp, narg, arg)
{
gzFp = NULL;
if (!compressed)
error->all(FLERR,"Dump atom/gz only writes compressed files");
}
/* ---------------------------------------------------------------------- */
DumpAtomGZ::~DumpAtomGZ()
{
if (gzFp) gzclose(gzFp);
gzFp = NULL;
fp = NULL;
}
/* ----------------------------------------------------------------------
generic opening of a dump file
ASCII or binary or gzipped
some derived classes override this function
------------------------------------------------------------------------- */
void DumpAtomGZ::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 = '*';
}
// each proc with filewriter = 1 opens a file
if (filewriter) {
if (append_flag) {
gzFp = gzopen(filecurrent,"ab9");
} else {
gzFp = gzopen(filecurrent,"wb9");
}
if (gzFp == NULL) error->one(FLERR,"Cannot open dump file");
} else gzFp = NULL;
// delete string with timestep replaced
if (multifile) delete [] filecurrent;
}
/* ---------------------------------------------------------------------- */
void DumpAtomGZ::write_header(bigint ndump)
{
if ((multiproc) || (!multiproc && me == 0)) {
if (domain->triclinic == 0) {
gzprintf(gzFp,"ITEM: TIMESTEP\n");
gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
gzprintf(gzFp,"%g %g\n",boxxlo,boxxhi);
gzprintf(gzFp,"%g %g\n",boxylo,boxyhi);
gzprintf(gzFp,"%g %g\n",boxzlo,boxzhi);
gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
} else {
gzprintf(gzFp,"ITEM: TIMESTEP\n");
gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
gzprintf(gzFp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
gzprintf(gzFp,"%g %g %g\n",boxylo,boxyhi,boxxz);
gzprintf(gzFp,"%g %g %g\n",boxzlo,boxzhi,boxyz);
gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
}
}
}
/* ---------------------------------------------------------------------- */
void DumpAtomGZ::write_data(int n, double *mybuf)
{
gzwrite(gzFp,mybuf,sizeof(char)*n);
}
/* ---------------------------------------------------------------------- */
void DumpAtomGZ::write()
{
DumpAtom::write();
if (filewriter) {
if (multifile) {
gzclose(gzFp);
gzFp = NULL;
} else {
if (flush_flag)
gzflush(gzFp,Z_SYNC_FLUSH);
}
}
}

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