(2430b35d) · Commits · 郑智淋 / lammps

src/fix_press_berendsen.cpp

+31 −13

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@ using namespace LAMMPS_NS;
		#define MAX(A,B) ((A) > (B)) ? (A) : (B)

		enum{NOBIAS,BIAS};
		enum{XYZ,XY,YZ,XZ,ANISO};

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

		@@ -50,7 +51,7 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS lmp, int narg, char *arg) :
		if (strcmp(arg[3],"xyz") == 0) {
		if (narg < 7) error->all("Illegal fix press/berendsen command");

		press_couple = 0;
		press_couple = XYZ;
		p_start[0] = p_start[1] = p_start[2] = atof(arg[4]);
		p_stop[0] = p_stop[1] = p_stop[2] = atof(arg[5]);
		p_period[0] = p_period[1] = p_period[2] = atof(arg[6]);
		@@ -61,16 +62,16 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS lmp, int narg, char *arg) :
		}

		} else {
		if (strcmp(arg[3],"xy") == 0) press_couple = 1;
		else if (strcmp(arg[3],"yz") == 0) press_couple = 2;
		else if (strcmp(arg[3],"xz") == 0) press_couple = 3;
		else if (strcmp(arg[3],"aniso") == 0) press_couple = 4;
		if (strcmp(arg[3],"xy") == 0) press_couple = XY;
		else if (strcmp(arg[3],"yz") == 0) press_couple = YZ;
		else if (strcmp(arg[3],"xz") == 0) press_couple = XZ;
		else if (strcmp(arg[3],"aniso") == 0) press_couple = ANISO;
		else error->all("Illegal fix press/berendsen command");

		if (narg < 8) error->all("Illegal fix press/berendsen command");

		if (domain->dimension == 2 &&
		(press_couple == 1 \|\| press_couple == 2 \|\| press_couple == 3))
		(press_couple == XY \|\| press_couple == YZ \|\| press_couple == XZ))
		error->all("Invalid fix press/berendsen command for a 2d simulation");

		if (strcmp(arg[4],"NULL") == 0) {
		@@ -112,7 +113,7 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS lmp, int narg, char *arg) :
		allremap = 1;

		int iarg;
		if (press_couple == 0) iarg = 7;
		if (press_couple == XYZ) iarg = 7;
		else iarg = 11;

		while (iarg < narg) {
		@@ -133,6 +134,23 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS lmp, int narg, char *arg) :

		// error checks

		if (press_couple == XY && (p_flag[0] == 0 \|\| p_flag[1] == 0))
		error->all("Invalid fix npt command");
		if (press_couple == YZ && (p_flag[1] == 0 \|\| p_flag[2] == 0))
		error->all("Invalid fix npt command");
		if (press_couple == XZ && (p_flag[0] == 0 \|\| p_flag[2] == 0))
		error->all("Invalid fix npt command");

		if (press_couple == XY &&
		(p_start[0] != p_start[1] \|\| p_stop[0] != p_stop[1]))
		error->all("Invalid fix npt command");
		if (press_couple == YZ &&
		(p_start[1] != p_start[2] \|\| p_stop[1] != p_stop[2]))
		error->all("Invalid fix npt command");
		if (press_couple == XZ &&
		(p_start[0] != p_start[2] \|\| p_stop[0] != p_stop[2]))
		error->all("Invalid fix npt command");

		if (p_flag[0] && domain->xperiodic == 0)
		error->all("Cannot use fix press/berendsen on a non-periodic dimension");
		if (p_flag[1] && domain->yperiodic == 0)
		@@ -281,7 +299,7 @@ void FixPressBerendsen::end_of_step()
		{
		// compute new T,P

		if (press_couple == 0) {
		if (press_couple == XYZ) {
		double tmp = temperature->compute_scalar();
		tmp = pressure->compute_scalar();
		} else {
		@@ -319,21 +337,21 @@ void FixPressBerendsen::couple()
		{
		double *tensor = pressure->vector;

		if (press_couple == 0)
		if (press_couple == XYZ)
		p_current[0] = p_current[1] = p_current[2] = pressure->scalar;
		else if (press_couple == 1) {
		else if (press_couple == XY) {
		double ave = 0.5 * (tensor[0] + tensor[1]);
		p_current[0] = p_current[1] = ave;
		p_current[2] = tensor[2];
		} else if (press_couple == 2) {
		} else if (press_couple == YZ) {
		double ave = 0.5 * (tensor[1] + tensor[2]);
		p_current[1] = p_current[2] = ave;
		p_current[0] = tensor[0];
		} else if (press_couple == 3) {
		} else if (press_couple == XZ) {
		double ave = 0.5 * (tensor[0] + tensor[2]);
		p_current[0] = p_current[2] = ave;
		p_current[1] = tensor[1];
		} if (press_couple == 4) {
		} if (press_couple == ANISO) {
		p_current[0] = tensor[0];
		p_current[1] = tensor[1];
		p_current[2] = tensor[2];

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