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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8016 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-04-12 22:32:17 +00:00
parent b82dc33475
commit e4974ae9af
18 changed files with 127 additions and 43 deletions
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18
src/kspace.cpp
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@ -28,6 +28,9 @@ using namespace LAMMPS_NS;
KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
{
energy = 0.0;
virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
compute_flag = 1;
order = 5;
gridflag = 0;
gewaldflag = 0;
@ -53,6 +56,15 @@ KSpace::~KSpace()
memory->destroy(vatom);
}
/* ---------------------------------------------------------------------- */
void KSpace::compute_dummy(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = evflag_atom = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
}
/* ----------------------------------------------------------------------
setup for energy, virial computation
see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
@ -149,6 +161,12 @@ void KSpace::modify_params(int narg, char **arg)
error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
"cause unphysical behavior");
slabflag = 1;
} else if (strcmp(arg[iarg],"compute") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
if (strcmp(arg[iarg+1],"yes") == 0) compute_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
else error->all(FLERR,"Illegal kspace_modify command");
iarg += 2;
} else error->all(FLERR,"Illegal kspace_modify command");
}
}