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fix_drude_transform.h
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Created
Tue, Aug 27, 08:16
Size
1 KB
Mime Type
text/x-c++
Expires
Thu, Aug 29, 08:16 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
20161891
Attached To
rLAMMPS lammps
fix_drude_transform.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
/
transform
/
direct
,
FixDrudeTransform
<
false
>
)
FixStyle
(
drude
/
transform
/
inverse
,
FixDrudeTransform
<
true
>
)
#else
#ifndef LMP_FIX_DRUDE_TRANSFORM_H
#define LMP_FIX_DRUDE_TRANSFORM_H
#include "fix.h"
#include "fix_drude.h"
namespace
LAMMPS_NS
{
template
<
bool
inverse
>
class
FixDrudeTransform
:
public
Fix
{
public:
FixDrudeTransform
<
inverse
>
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixDrudeTransform
<
inverse
>
();
int
setmask
();
void
init
();
void
setup
(
int
vflag
);
void
reduced_to_real
();
void
real_to_reduced
();
void
initial_integrate
(
int
vflag
);
void
final_integrate
();
int
pack_forward_comm
(
int
n
,
int
*
list
,
double
*
buf
,
int
pbc_flag
,
int
*
pbc
);
void
unpack_forward_comm
(
int
n
,
int
first
,
double
*
buf
);
protected:
double
*
mcoeff
;
FixDrude
*
fix_drude
;
};
}
#endif
#endif
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