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pair_soft.h
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Created
Sun, Nov 17, 08:36
Size
1 KB
Mime Type
text/x-c
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Tue, Nov 19, 08:36 (2 d)
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blob
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22376131
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rLAMMPS lammps
pair_soft.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
(
soft
,
PairSoft
)
#else
#ifndef LMP_PAIR_SOFT_H
#define LMP_PAIR_SOFT_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairSoft
:
public
Pair
{
friend
class
Pair
;
public:
PairSoft
(
class
LAMMPS
*
);
~
PairSoft
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_restart_settings
(
FILE
*
);
void
read_restart_settings
(
FILE
*
);
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
void
*
extract
(
char
*
,
int
&
);
private:
double
PI
;
double
cut_global
;
double
**
prefactor
;
double
**
cut
;
void
allocate
();
};
}
#endif
#endif
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