(654e03d3) · Commits · 郑智淋 / lammps

src/fix_ave_histo.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -49,6 +49,12 @@ FixAveHisto::FixAveHisto(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg < 10) error->all("Illegal fix ave/histo command");

		MPI_Comm_rank(world,&me);

		nevery = atoi(arg[3]);
		nrepeat = atoi(arg[4]);
		nfreq = atoi(arg[5]);

		global_freq = nfreq;
		vector_flag = 1;
		size_vector = 4;
		@@ -58,12 +64,6 @@ FixAveHisto::FixAveHisto(LAMMPS lmp, int narg, char *arg) :
		extarray = 0;
		time_depend = 1;

		MPI_Comm_rank(world,&me);

		nevery = atoi(arg[3]);
		nrepeat = atoi(arg[4]);
		nfreq = atoi(arg[5]);

		lo = atof(arg[6]);
		hi = atof(arg[7]);
		nbins = atoi(arg[8]);

+4 −4

Original line number	Diff line number	Diff line
		@@ -50,13 +50,14 @@ FixAveSpatial::FixAveSpatial(LAMMPS lmp, int narg, char *arg) :

		MPI_Comm_rank(world,&me);

		no_change_box = 1;
		time_depend = 1;

		nevery = atoi(arg[3]);
		nrepeat = atoi(arg[4]);
		nfreq = atoi(arg[5]);

		global_freq = nfreq;
		no_change_box = 1;
		time_depend = 1;

		if (strcmp(arg[6],"x") == 0) dim = 0;
		else if (strcmp(arg[6],"y") == 0) dim = 1;
		else if (strcmp(arg[6],"z") == 0) dim = 2;
		@@ -293,7 +294,6 @@ FixAveSpatial::FixAveSpatial(LAMMPS lmp, int narg, char *arg) :
		array_flag = 1;
		size_local_rows = BIG;
		size_local_cols = nvalues+2;
		global_freq = nfreq;
		extarray = 0;

		// setup scaling

+3 −3

Original line number	Diff line number	Diff line
		@@ -44,14 +44,15 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg < 7) error->all("Illegal fix ave/time command");

		time_depend = 1;

		MPI_Comm_rank(world,&me);

		nevery = atoi(arg[3]);
		nrepeat = atoi(arg[4]);
		nfreq = atoi(arg[5]);

		global_freq = nfreq;
		time_depend = 1;

		// scan values to count them
		// then read options so know mode = SCALAR/VECTOR before re-reading values

		@@ -251,7 +252,6 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :
		// VECTOR mode produces either a vector or array
		// intensive/extensive flags set by compute,fix,variable that produces value

		global_freq = nfreq;
		extlist = NULL;

		if (mode == SCALAR) {

+4 −4

Original line number	Diff line number	Diff line
		@@ -37,15 +37,15 @@ FixThermalConductivity::FixThermalConductivity(LAMMPS *lmp,
		{
		if (narg < 6) error->all("Illegal fix thermal/conductivity command");

		scalar_flag = 1;
		global_freq = nevery;
		extscalar = 0;

		MPI_Comm_rank(world,&me);

		nevery = atoi(arg[3]);
		if (nevery <= 0) error->all("Illegal fix thermal/conductivity command");

		scalar_flag = 1;
		global_freq = nevery;
		extscalar = 0;

		if (strcmp(arg[4],"x") == 0) edim = 0;
		else if (strcmp(arg[4],"y") == 0) edim = 1;
		else if (strcmp(arg[4],"z") == 0) edim = 2;