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pair_lj_charmm_coul_long_omp.h
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Mon, Sep 2, 17:01
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rLAMMPS lammps
pair_lj_charmm_coul_long_omp.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
(
lj
/
charmm
/
coul
/
long
/
omp
,
PairLJCharmmCoulLongOMP
)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_OMP_H
#define LMP_PAIR_LJ_CHARMM_COUL_LONG_OMP_H
#include "pair_omp.h"
namespace
LAMMPS_NS
{
class
PairLJCharmmCoulLongOMP
:
public
PairOMP
{
public:
PairLJCharmmCoulLongOMP
(
class
LAMMPS
*
);
~
PairLJCharmmCoulLongOMP
();
virtual
void
compute
(
int
,
int
);
virtual
void
compute_inner
();
virtual
void
compute_middle
();
virtual
void
compute_outer
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
virtual
void
coeff
(
int
,
char
**
);
virtual
void
init_style
();
virtual
void
init_list
(
int
,
class
NeighList
*
);
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
&
);
void
*
extract
(
char
*
);
virtual
double
memory_usage
();
protected:
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
eval
();
template
<
int
NEWTON_PAIR
>
void
eval_inner
();
template
<
int
NEWTON_PAIR
>
void
eval_middle
();
template
<
int
EVFLAG
,
int
EFLAG
,
int
VFLAG
,
int
NEWTON_PAIR
>
void
eval_outer
();
protected:
int
implicit
;
double
cut_lj_inner
,
cut_lj
;
double
cut_lj_innersq
,
cut_ljsq
;
double
cut_coul
,
cut_coulsq
;
double
cut_bothsq
;
double
denom_lj
;
double
**
epsilon
,
**
sigma
,
**
eps14
,
**
sigma14
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
,
**
offset
;
double
**
lj14_1
,
**
lj14_2
,
**
lj14_3
,
**
lj14_4
;
double
*
cut_respa
;
double
g_ewald
;
double
tabinnersq
;
double
*
rtable
,
*
drtable
,
*
ftable
,
*
dftable
,
*
ctable
,
*
dctable
;
double
*
etable
,
*
detable
,
*
ptable
,
*
dptable
,
*
vtable
,
*
dvtable
;
int
ncoulshiftbits
,
ncoulmask
;
void
allocate
();
void
init_tables
();
void
free_tables
();
};
}
#endif
#endif
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