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fix_drude.h
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Created
Mon, Jul 29, 18:07
Size
1 KB
Mime Type
text/x-c++
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Wed, Jul 31, 18:07 (2 d)
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blob
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rLAMMPS lammps
fix_drude.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
(
drude
,
FixDrude
)
#else
#ifndef LMP_FIX_DRUDE_H
#define LMP_FIX_DRUDE_H
#include "fix.h"
#include <set>
#define NOPOL_TYPE 0
#define CORE_TYPE 1
#define DRUDE_TYPE 2
namespace
LAMMPS_NS
{
class
FixDrude
:
public
Fix
{
public:
int
*
drudetype
;
tagint
*
drudeid
;
bool
is_reduced
;
FixDrude
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixDrude
();
int
setmask
();
void
init
();
void
grow_arrays
(
int
nmax
);
void
copy_arrays
(
int
i
,
int
j
,
int
delflag
);
void
set_arrays
(
int
i
);
int
pack_exchange
(
int
i
,
double
*
buf
);
int
unpack_exchange
(
int
nlocal
,
double
*
buf
);
int
pack_border
(
int
n
,
int
*
list
,
double
*
buf
);
int
unpack_border
(
int
n
,
int
first
,
double
*
buf
);
private:
int
rebuildflag
;
static
FixDrude
*
sptr
;
std
::
set
<
tagint
>
*
partner_set
;
void
build_drudeid
();
static
void
ring_search_drudeid
(
int
size
,
char
*
cbuf
);
static
void
ring_build_partner
(
int
size
,
char
*
cbuf
);
void
rebuild_special
();
static
void
ring_remove_drude
(
int
size
,
char
*
cbuf
);
static
void
ring_add_drude
(
int
size
,
char
*
cbuf
);
static
void
ring_copy_drude
(
int
size
,
char
*
cbuf
);
};
}
#endif
#endif
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