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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4690 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-06 16:19:47 +00:00
parent de59192f5e
commit 8f02ff3b29
13 changed files with 71 additions and 60 deletions
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18
src/fix_press_berendsen.cpp
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@ -116,7 +116,7 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
p_flag[2] = 1;
iarg += 4;
if (dimension == 2)
error->all("Invalid fix press/berendsen command for a 2d simulation");
error->all("Invalid fix press/berendsen for a 2d simulation");
} else if (strcmp(arg[iarg],"couple") == 0) {
if (iarg+2 > narg) error->all("Illegal fix press/berendsen command");
@ -148,20 +148,20 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (dimension == 2 && p_flag[2])
error->all("Invalid fix press/berendsen command for a 2d simulation");
error->all("Invalid fix press/berendsen for a 2d simulation");
if (dimension == 2 && (pcouple == YZ || pcouple == XZ))
error->all("Invalid fix press/berendsen command for a 2d simulation");
error->all("Invalid fix press/berendsen for a 2d simulation");
if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0))
error->all("Invalid fix press/berendsen command pressure settings");
error->all("Invalid fix press/berendsen pressure settings");
if (pcouple == XYZ && dimension == 3 && p_flag[2] == 0)
error->all("Invalid fix press/berendsen command pressure settings");
error->all("Invalid fix press/berendsen pressure settings");
if (pcouple == XY && (p_flag[0] == 0 || p_flag[1] == 0))
error->all("Invalid fix press/berendsen command pressure settings");
error->all("Invalid fix press/berendsen pressure settings");
if (pcouple == YZ && (p_flag[1] == 0 || p_flag[2] == 0))
error->all("Invalid fix press/berendsen command pressure settings");
error->all("Invalid fix press/berendsen pressure settings");
if (pcouple == XZ && (p_flag[0] == 0 || p_flag[2] == 0))
error->all("Invalid fix press/berendsen command pressure settings");
error->all("Invalid fix press/berendsen pressure settings");
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix press/berendsen on a non-periodic dimension");
@ -178,7 +178,7 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
if (pcouple == XYZ && dimension == 2 &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
error->all("Invalid fix press_berendsen pressure settings");
error->all("Invalid fix press/berendsen pressure settings");
if (pcouple == XY &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))