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fix_wall_ees.h
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Created
Sat, Oct 12, 06:19
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1 KB
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text/x-c
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Mon, Oct 14, 06:19 (1 d, 23 h)
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rLAMMPS lammps
fix_wall_ees.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
wall
/
ees
,
FixWallEES
)
#else
#ifndef LMP_FIX_WALL_EES_H
#define LMP_FIX_WALL_EES_H
#include "fix_wall.h"
namespace
LAMMPS_NS
{
class
FixWallEES
:
public
FixWall
{
public:
FixWallEES
(
class
LAMMPS
*
,
int
,
char
**
);
void
precompute
(
int
);
void
init
();
void
wall_particle
(
int
,
int
,
double
);
private:
double
coeff1
[
6
],
coeff2
[
6
],
coeff3
[
6
],
coeff4
[
6
],
coeff5
[
6
],
coeff6
[
6
];
class
AtomVecEllipsoid
*
avec
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Particle on or inside fix wall surface
Particles must be "exterior" to the wall in order for energy/force to
be calculated.
*/
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