implement 'dump_modify maxfiles' feature as discussed (7780d928) · Commits · 郑智淋 / lammps

doc/src/dump_modify.txt

+13 −1

Original line number	Diff line number	Diff line
		@@ -15,7 +15,7 @@ dump_modify dump-ID keyword values ... :pre
		dump-ID = ID of dump to modify :ulb,l
		one or more keyword/value pairs may be appended :l
		these keywords apply to various dump styles :l
		keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l
		keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {maxfiles} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l
		{append} arg = {yes} or {no}
		{at} arg = N
		N = index of frame written upon first dump
		@@ -37,6 +37,8 @@ keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fi
		{image} arg = {yes} or {no}
		{label} arg = string
		string = character string (e.g. BONDS) to use in header of dump local file
		{maxfiles} arg = maxf
		maxf = retain at most {maxf} files when writing one file per timestepq
		{nfile} arg = Nf
		Nf = write this many files, one from each of Nf processors
		{pad} arg = Nchar = # of characters to convert timestep to
		@@ -364,6 +366,15 @@ e.g. BONDS or ANGLES.

		:line

		The {maxfiles} keyword applies only to dumps with a '*' wildcard included
		in the dump file name, i.e. when writing one file per frame. The number
		following the keyword determines the maximum number of files being written.
		If this number is reached, the olders dump file from the current sequence
		is deleted before a new dump file is written. A {maxfiles} value of -1
		or 0 indicates that all files are retained.

		:line

		The {nfile} or {fileper} keywords can be used in conjunction with the
		"%" wildcard character in the specified dump file name, for all dump
		styles except the {dcd}, {image}, {movie}, {xtc}, and {xyz} styles
		@@ -901,6 +912,7 @@ flush = yes
		format = %d and %g for each integer or floating point value
		image = no
		label = ENTRIES
		maxifiles = -1
		nfile = 1
		pad = 0
		pbc = no

src/dump.cpp

+46 −0

Original line number	Diff line number	Diff line
		@@ -91,6 +91,11 @@ Dump::Dump(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		pbcflag = 0;
		delay_flag = 0;

		maxfiles = -1;
		numfiles = 0;
		fileidx = 0;
		nameslist = NULL;

		maxbuf = maxids = maxsort = maxproc = 0;
		buf = bufsort = NULL;
		ids = idsort = NULL;
		@@ -187,6 +192,13 @@ Dump::~Dump()

		if (multiproc) MPI_Comm_free(&clustercomm);

		// delete storage for caching file names
		if (maxfiles > 0) {
		for (int idx=0; idx < numfiles; ++idx)
		delete[] nameslist[idx];
		delete[] nameslist;
		}

		// XTC style sets fp to NULL since it closes file in its destructor

		if (multifile == 0 && fp != NULL) {
		@@ -549,6 +561,19 @@ void Dump::openfile()
		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
		@@ -1003,6 +1028,27 @@ void Dump::modify_params(int narg, char **arg)
		iarg += n;
		}

		} else if (strcmp(arg[iarg],"maxfiles") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
		if (!multifile)
		error->all(FLERR,"Cannot use dump_modify maxfiles "
		"without * in dump file name");
		// wipe out existing storage
		if (maxfiles > 0) {
		for (int idx=0; idx < numfiles; ++idx)
		delete[] nameslist[idx];
		delete[] nameslist;
		}
		maxfiles = force->inumeric(FLERR,arg[iarg+1]);
		if (maxfiles == 0) error->all(FLERR,"Illegal dump_modify command");
		if (maxfiles > 0) {
		nameslist = new char*[maxfiles];
		numfiles = 0;
		for (int idx=0; idx < maxfiles; ++idx)
		nameslist[idx] = NULL;
		fileidx = 0;
		}
		iarg += 2;
		} else if (strcmp(arg[iarg],"nfile") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
		if (!multiproc)

src/dump.h

+5 −0

Original line number	Diff line number	Diff line
		@@ -105,6 +105,11 @@ class Dump : protected Pointers {
		double boxzlo,boxzhi;
		double boxxy,boxxz,boxyz;

		int maxfiles; // max number of files created, -1 == infinite
		int numfiles; // number of files in names list
		int fileidx; // index of file in names list
		char **nameslist; // list of history file names

		bigint ntotal; // total # of per-atom lines in snapshot
		int reorderflag; // 1 if OK to reorder instead of sort
		int ntotal_reorder; // # of atoms that must be in snapshot

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