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pair_coul_diel.h
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Wed, Nov 6, 03:08
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Fri, Nov 8, 03:08 (2 d)
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rLAMMPS lammps
pair_coul_diel.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 PAIR_CLASS
PairStyle
(
coul
/
diel
,
PairCoulDiel
)
#else
#ifndef LMP_PAIR_COUL_DIEL_H
#define LMP_PAIR_COUL_DIEL_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairCoulDiel
:
public
Pair
{
public:
PairCoulDiel
(
class
LAMMPS
*
);
virtual
~
PairCoulDiel
();
virtual
void
compute
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
virtual
void
coeff
(
int
,
char
**
);
virtual
void
init_style
();
virtual
double
init_one
(
int
,
int
);
virtual
void
write_restart
(
FILE
*
);
virtual
void
read_restart
(
FILE
*
);
virtual
void
write_restart_settings
(
FILE
*
);
virtual
void
read_restart_settings
(
FILE
*
);
virtual
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
protected:
double
cut_global
;
double
**
cut
;
double
**
sigmae
,
**
rme
,
**
offset
;
double
a_eps
,
b_eps
,
eps_s
;
void
allocate
();
};
}
#endif
#endif
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