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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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22
src/kspace.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -42,8 +42,8 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
suffix_flag = Suffix::NONE;
accuracy_absolute = -1.0;
two_charge_force = force->qqr2e *
(force->qelectron * force->qelectron) /
two_charge_force = force->qqr2e *
(force->qelectron * force->qelectron) /
(force->angstrom * force->angstrom);
maxeatom = maxvatom = 0;
@ -64,8 +64,8 @@ KSpace::~KSpace()
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;
else evflag = evflag_atom = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
}
/* ----------------------------------------------------------------------
@ -86,7 +86,7 @@ void KSpace::ev_setup(int eflag, int vflag)
vflag_either = vflag;
vflag_global = vflag % 4;
vflag_atom = vflag / 4;
if (eflag_atom || vflag_atom) evflag_atom = 1;
else evflag_atom = 0;
@ -125,7 +125,7 @@ void KSpace::ev_setup(int eflag, int vflag)
}
/* ----------------------------------------------------------------------
modify parameters of the KSpace style
modify parameters of the KSpace style
------------------------------------------------------------------------- */
void KSpace::modify_params(int narg, char **arg)
@ -159,10 +159,10 @@ void KSpace::modify_params(int narg, char **arg)
slab_volfactor = atof(arg[iarg+1]);
iarg += 2;
if (slab_volfactor <= 1.0)
error->all(FLERR,"Bad kspace_modify slab parameter");
if (slab_volfactor < 2.0 && comm->me == 0)
error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
"cause unphysical behavior");
error->all(FLERR,"Bad kspace_modify slab parameter");
if (slab_volfactor < 2.0 && comm->me == 0)
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");