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fix_gle.h
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Created
Thu, Aug 22, 08:55
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1 KB
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text/x-c
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Sat, Aug 24, 08:55 (2 d)
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blob
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rLAMMPS lammps
fix_gle.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 FIX_CLASS
FixStyle
(
gle
,
FixGLE
)
#else
#ifndef LMP_FIX_GLE_H
#define LMP_FIX_GLE_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixGLE
:
public
Fix
{
public:
FixGLE
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixGLE
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
gle_integrate
();
void
initial_integrate_respa
(
int
vflag
,
int
ilevel
,
int
iloop
);
void
final_integrate_respa
(
int
ilevel
,
int
iloop
);
void
initial_integrate
(
int
vflag
);
void
final_integrate
();
double
compute_scalar
();
void
reset_target
(
double
);
virtual
void
reset_dt
();
double
memory_usage
();
void
grow_arrays
(
int
);
void
copy_arrays
(
int
,
int
,
int
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
int
,
double
*
);
int
pack_restart
(
int
,
double
*
);
void
unpack_restart
(
int
,
int
);
int
size_restart
(
int
);
int
maxsize_restart
();
virtual
void
*
extract
(
const
char
*
,
int
&
);
void
init_gle
();
void
init_gles
();
protected:
int
ns
,
ns1sq
;
double
*
A
,
*
C
,
*
S
,
*
T
,
*
ST
,
*
TT
;
double
*
gle_tmp1
,
*
gle_tmp2
;
double
t_start
,
t_stop
,
t_target
;
double
dtv
,
dtf
;
int
dogle
,
fnoneq
,
gle_every
,
gle_step
;
class
RanMars
*
random
;
double
*
sqrt_m
;
double
*
step_respa
;
double
energy
;
int
nlevels_respa
;
double
**
gle_s
;
double
**
vaux
;
};
}
#endif
#endif
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