add dump style local/gz to COMPRESS packages (b9af05d7) · Commits · 郑智淋 / lammps

src/COMPRESS/dump_local_gz.cpp

0 → 100644

+171 −0

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		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_local_gz.h"
		#include "domain.h"
		#include "error.h"
		#include "update.h"

		#include <cstring>

		using namespace LAMMPS_NS;

		DumpLocalGZ::DumpLocalGZ(LAMMPS lmp, int narg, char *arg) :
		DumpLocal(lmp, narg, arg)
		{
		gzFp = NULL;

		if (!compressed)
		error->all(FLERR,"Dump local/gz only writes compressed files");
		}


		/* ---------------------------------------------------------------------- */

		DumpLocalGZ::~DumpLocalGZ()
		{
		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 DumpLocalGZ::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] = new char[strlen(filecurrent)+1];
		strcpy(nameslist[numfiles],filecurrent);
		++numfiles;
		} else {
		remove(nameslist[fileidx]);
		delete[] nameslist[fileidx];
		nameslist[fileidx] = new char[strlen(filecurrent)+1];
		strcpy(nameslist[fileidx],filecurrent);
		fileidx = (fileidx + 1) % maxfiles;
		}
		}
		}

		// 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 DumpLocalGZ::write_header(bigint ndump)
		{
		if ((multiproc) \|\| (!multiproc && me == 0)) {
		if (unit_flag && !unit_count) {
		++unit_count;
		gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
		}
		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);
		if (domain->triclinic == 0) {
		gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
		gzprintf(gzFp,"%-1.16g %-1.16g\n",boxxlo,boxxhi);
		gzprintf(gzFp,"%-1.16g %-1.16g\n",boxylo,boxyhi);
		gzprintf(gzFp,"%-1.16g %-1.16g\n",boxzlo,boxzhi);
		} else {
		gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
		gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxxlo,boxxhi,boxxy);
		gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxylo,boxyhi,boxxz);
		gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxzlo,boxzhi,boxyz);
		}
		gzprintf(gzFp,"ITEM: %s %s\n",label,columns);
		}
		}

		/* ---------------------------------------------------------------------- */

		void DumpLocalGZ::write_data(int n, double *mybuf)
		{
		if (buffer_flag == 1) {
		gzwrite(gzFp,mybuf,sizeof(char)*n);

		} else {
		int i,j;
		int m = 0;
		for (i = 0; i < n; i++) {
		for (j = 0; j < size_one; j++) {
		if (vtype[j] == INT)
		gzprintf(gzFp,vformat[j],static_cast<int> (mybuf[m]));
		else gzprintf(gzFp,vformat[j],mybuf[m]);
		m++;
		}
		gzprintf(gzFp,"\n");
		}
		}
		}

		/* ---------------------------------------------------------------------- */

		void DumpLocalGZ::write()
		{
		DumpLocal::write();
		if (filewriter) {
		if (multifile) {
		gzclose(gzFp);
		gzFp = NULL;
		} else {
		if (flush_flag)
		gzflush(gzFp,Z_SYNC_FLUSH);
		}
		}
		}

src/COMPRESS/dump_local_gz.h

0 → 100644

+57 −0

Original line number	Diff line number	Diff line
		/* -- c++ -- ----------------------------------------------------------
		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.
		------------------------------------------------------------------------- */

		#ifdef DUMP_CLASS

		DumpStyle(local/gz,DumpLocalGZ)

		#else

		#ifndef LMP_DUMP_LOCAL_GZ_H
		#define LMP_DUMP_LOCAL_GZ_H

		#include "dump_local.h"
		#include <zlib.h>

		namespace LAMMPS_NS {

		class DumpLocalGZ : public DumpLocal {
		public:
		DumpLocalGZ(class LAMMPS , int, char *);
		virtual ~DumpLocalGZ();

		protected:
		gzFile gzFp; // file pointer for the compressed output stream

		virtual void openfile();
		virtual void write_header(bigint);
		virtual void write_data(int, double *);
		virtual void write();
		};

		}

		#endif
		#endif

		/* ERROR/WARNING messages:

		E: Dump local/gz only writes compressed files

		The dump local/gz output file name must have a .gz suffix.

		E: Cannot open dump file

		Self-explanatory.

		*/

src/dump_local.h

+3 −3

Original line number	Diff line number	Diff line
		@@ -29,7 +29,7 @@ class DumpLocal : public Dump {
		DumpLocal(LAMMPS , int, char *);
		virtual ~DumpLocal();

		private:
		protected:
		int nevery; // dump frequency to check Fix against
		char *label; // string for dump file header

		@@ -55,11 +55,11 @@ class DumpLocal : public Dump {

		void init_style();
		int modify_param(int, char **);
		void write_header(bigint);
		virtual void write_header(bigint);
		int count();
		void pack(tagint *);
		int convert_string(int, double *);
		void write_data(int, double *);
		virtual void write_data(int, double *);

		void parse_fields(int, char **);
		int add_compute(char *);

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