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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1789 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-05-13 21:44:17 +00:00
parent 2430b35dc9
commit 4c576d3842
2 changed files with 36 additions and 2 deletions
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19
src/fix_nph.cpp
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@ -136,7 +136,24 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal fix nph command"); } 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) if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix nph on a non-periodic dimension"); error->all("Cannot use fix nph on a non-periodic dimension");

19
src/fix_npt.cpp
View File

@ -142,7 +142,24 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal fix npt command"); } 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) if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix npt on a non-periodic dimension"); error->all("Cannot use fix npt on a non-periodic dimension");