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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14449 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-15 15:53:23 +00:00
parent bfa988207e
commit 984a1afa72
7 changed files with 114 additions and 49 deletions
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13
src/fix_nh.cpp
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@ -78,6 +78,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
omega_mass_flag = 0;
etap_mass_flag = 0;
flipflag = 1;
dipole_flag = 0;
// turn on tilt factor scaling, whenever applicable
@ -321,6 +322,11 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
else if (strcmp(arg[iarg+1],"no") == 0) flipflag = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2;
} else if (strcmp(arg[iarg],"update") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]);
@ -417,6 +423,13 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
p_period[0] != p_period[2]))
error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings");
if (dipole_flag) {
if (!atom->sphere_flag)
error->all(FLERR,"Using update dipole flag requires atom style sphere");
if (!atom->mu_flag)
error->all(FLERR,"Using update dipole flag requires atom attribute mu");
}
if ((tstat_flag && t_period <= 0.0) ||
(p_flag[0] && p_period[0] <= 0.0) ||
(p_flag[1] && p_period[1] <= 0.0) ||