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pair_peri_lps.h
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Sat, Oct 5, 12:25
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text/x-c
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Mon, Oct 7, 12:25 (2 d)
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rLAMMPS lammps
pair_peri_lps.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
(
peri
/
lps
,
PairPeriLPS
)
#else
#ifndef LMP_PAIR_PERI_LPS_H
#define LMP_PAIR_PERI_LPS_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairPeriLPS
:
public
Pair
{
public
:
PairPeriLPS
(
class
LAMMPS
*
);
virtual
~
PairPeriLPS
();
int
pack_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_comm
(
int
,
int
,
double
*
);
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
void
init_style
();
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
&
);
double
memory_usage
();
double
influence_function
(
double
,
double
,
double
);
void
compute_dilatation
();
protected
:
double
**
bulkmodulus
;
double
**
shearmodulus
;
double
**
s00
,
**
alpha
;
double
**
cut
;
double
*
s0_new
;
double
*
theta
;
int
nmax
;
int
ifix_peri
;
char
*
fix_name
;
void
allocate
();
};
}
#endif
#endif
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