(4c576d38) · Commits · 郑智淋 / lammps

src/fix_nph.cpp

+18 −1

Original line number	Diff line number	Diff line
		@@ -136,7 +136,24 @@ FixNPH::FixNPH(LAMMPS lmp, int narg, char *arg) :
		} else error->all("Illegal fix nph command");
		}

		// check for periodicity in controlled dimensions
		// 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 nph on a non-periodic dimension");

+19 −2

Original line number	Diff line number	Diff line
		@@ -142,7 +142,24 @@ FixNPT::FixNPT(LAMMPS lmp, int narg, char *arg) :
		} else error->all("Illegal fix npt command");
		}

		// check for periodicity in controlled dimensions
		// 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 npt on a non-periodic dimension");