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pair_lj_gromacs_coul_gromacs_omp.h
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Mon, Sep 2, 16:13
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text/x-c
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Wed, Sep 4, 16:13 (1 d, 23 h)
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rLAMMPS lammps
pair_lj_gromacs_coul_gromacs_omp.h
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/* ----------------------------------------------------------------------
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
/
gromacs
/
coul
/
gromacs
/
omp
,
PairLJGromacsCoulGromacsOMP
)
#else
#ifndef LMP_PAIR_LJ_GROMACS_COUL_GROMACS_OMP_H
#define LMP_PAIR_LJ_GROMACS_COUL_GROMACS_OMP_H
#include "pair_omp.h"
namespace
LAMMPS_NS
{
class
PairLJGromacsCoulGromacsOMP
:
public
PairOMP
{
public:
PairLJGromacsCoulGromacsOMP
(
class
LAMMPS
*
);
virtual
~
PairLJGromacsCoulGromacsOMP
();
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
&
);
virtual
double
memory_usage
();
protected:
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
eval
();
protected:
double
cut_lj_inner
,
cut_lj
,
cut_coul_inner
,
cut_coul
;
double
cut_lj_innersq
,
cut_ljsq
,
cut_coul_innersq
,
cut_coulsq
,
cut_bothsq
;
double
**
epsilon
,
**
sigma
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
;
double
**
ljsw1
,
**
ljsw2
,
**
ljsw3
,
**
ljsw4
,
**
ljsw5
;
double
coulsw1
,
coulsw2
,
coulsw3
,
coulsw4
,
coulsw5
;
void
allocate
();
};
}
#endif
#endif
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