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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-03-08 00:54:02 +00:00
parent a70ee2eadc
commit 9e1f8bcd6a
64 changed files with 1785 additions and 772 deletions
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10
src/fix_npt.cpp
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@ -45,6 +45,7 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
restart_global = 1;
pressure_every = 1;
box_change = 1;
t_start = atof(arg[3]);
t_stop = atof(arg[4]);
@ -126,14 +127,15 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal fix npt command");
}
// check for periodicity in controlled dimensions
// error checks
if (domain->triclinic) error->all("Cannot use fix npt with triclinic box");
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot fix npt on a non-periodic dimension");
error->all("Cannot use fix npt on a non-periodic dimension");
if (p_flag[1] && domain->yperiodic == 0)
error->all("Cannot fix npt on a non-periodic dimension");
error->all("Cannot use fix npt on a non-periodic dimension");
if (p_flag[2] && domain->zperiodic == 0)
error->all("Cannot fix npt on a non-periodic dimension");
error->all("Cannot use fix npt on a non-periodic dimension");
// convert input periods to frequencies