add support for adding an ITEM: TIME output to some dump files (01214de6) · Commits · 郑智淋 / lammps

src/COMPRESS/dump_atom_gz.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -112,6 +112,8 @@ void DumpAtomGZ::write_header(bigint ndump)
		++unit_count;
		gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
		}
		if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());

		gzprintf(gzFp,"ITEM: TIMESTEP\n");
		gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
		gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");

+2 −0

Original line number	Diff line number	Diff line
		@@ -112,6 +112,8 @@ void DumpCustomGZ::write_header(bigint ndump)
		++unit_count;
		gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
		}
		if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());

		gzprintf(gzFp,"ITEM: TIMESTEP\n");
		gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
		gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");

+2 −0

Original line number	Diff line number	Diff line
		@@ -112,6 +112,8 @@ void DumpLocalGZ::write_header(bigint ndump)
		++unit_count;
		gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
		}
		if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());

		gzprintf(gzFp,"ITEM: TIMESTEP\n");
		gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
		gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");

+14 −0

Original line number	Diff line number	Diff line
		@@ -87,6 +87,7 @@ Dump::Dump(LAMMPS lmp, int /narg/, char *arg) : Pointers(lmp)
		buffer_flag = 0;
		padflag = 0;
		pbcflag = 0;
		time_flag = 0;
		unit_flag = 0;
		unit_count = 0;
		delay_flag = 0;
		@@ -1123,6 +1124,13 @@ void Dump::modify_params(int narg, char **arg)
		}
		iarg += 2;

		} else if (strcmp(arg[iarg],"time") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
		if (strcmp(arg[iarg+1],"yes") == 0) time_flag = 1;
		else if (strcmp(arg[iarg+1],"no") == 0) time_flag = 0;
		else error->all(FLERR,"Illegal dump_modify command");
		iarg += 2;

		} else if (strcmp(arg[iarg],"units") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
		if (strcmp(arg[iarg+1],"yes") == 0) unit_flag = 1;
		@@ -1138,6 +1146,12 @@ void Dump::modify_params(int narg, char **arg)
		}
		}

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

		double Dump::compute_time()
		{
		return update->atime + (update->ntimestep - update->atimestep)*update->dt;
		}
		/* ----------------------------------------------------------------------
		return # of bytes of allocated memory
		------------------------------------------------------------------------- */

+2 −0

Original line number	Diff line number	Diff line
		@@ -75,6 +75,7 @@ class Dump : protected Pointers {
		int sortcol; // 0 to sort on ID, 1-N on columns
		int sortcolm1; // sortcol - 1
		int sortorder; // ASCEND or DESCEND
		int time_flag; // 1 if output accumulated time
		int unit_flag; // 1 if dump should contain unit information
		int unit_count; // # of times the unit information was written
		int delay_flag; // 1 if delay output until delaystep
		@@ -145,6 +146,7 @@ class Dump : protected Pointers {
		virtual int convert_string(int, double *) {return 0;}
		virtual void write_data(int, double *) = 0;
		void pbc_allocate();
		double compute_time();

		void sort();
		#if defined(LMP_QSORT)