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pair_lj_coul.h
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Sat, Aug 17, 04:12
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text/x-c
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Mon, Aug 19, 04:12 (1 d, 23 h)
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rLAMMPS lammps
pair_lj_coul.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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.
------------------------------------------------------------------------- */
#ifndef PAIR_LJ_COUL_H
#define PAIR_LJ_COUL_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairLJCoul
:
public
Pair
{
public:
double
cut_coul
;
PairLJCoul
(
class
LAMMPS
*
);
virtual
~
PairLJCoul
();
virtual
void
compute
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
void
init_list
(
int
,
class
NeighList
*
);
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_restart_settings
(
FILE
*
);
void
read_restart_settings
(
FILE
*
);
void
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
int
,
One
&
);
void
*
extract
(
char
*
);
void
compute_inner
();
void
compute_middle
();
void
compute_outer
(
int
,
int
);
protected:
double
cut_lj_global
;
double
**
cut_lj
,
**
cut_lj_read
,
**
cut_ljsq
;
double
cut_coulsq
;
double
**
epsilon_read
,
**
epsilon
,
**
sigma_read
,
**
sigma
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
,
**
offset
;
double
*
cut_respa
;
double
g_ewald
;
int
ewald_order
,
ewald_off
;
double
tabinnersq
;
double
*
rtable
,
*
drtable
,
*
ftable
,
*
dftable
,
*
ctable
,
*
dctable
;
double
*
etable
,
*
detable
,
*
ptable
,
*
dptable
,
*
vtable
,
*
dvtable
;
int
ncoulshiftbits
,
ncoulmask
;
void
options
(
char
**
arg
,
int
order
);
void
allocate
();
void
init_tables
();
void
free_tables
();
};
}
#endif
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