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fix_langevin_drude.h
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Mon, Oct 7, 04:40
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text/x-c
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Wed, Oct 9, 04:40 (1 d, 22 h)
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rLAMMPS lammps
fix_langevin_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
(
langevin
/
drude
,
FixLangevinDrude
)
#else
#ifndef LMP_FIX_LANGEVIN_DRUDE_H
#define LMP_FIX_LANGEVIN_DRUDE_H
#include "fix.h"
#include "fix_drude.h"
namespace
LAMMPS_NS
{
class
FixLangevinDrude
:
public
Fix
{
public:
FixLangevinDrude
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixLangevinDrude
();
int
setmask
();
void
init
();
void
setup
(
int
vflag
);
virtual
void
post_force
(
int
vflag
);
void
reset_target
(
double
);
virtual
void
*
extract
(
const
char
*
,
int
&
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
int
modify_param
(
int
,
char
**
);
protected:
double
t_start_core
,
t_period_core
,
t_target_core
;
double
t_start_drude
,
t_period_drude
,
t_target_drude
;
int
tstyle_core
,
tstyle_drude
;
int
tvar_core
,
tvar_drude
;
char
*
tstr_core
,
*
tstr_drude
;
double
energy
;
int
tflag
;
class
RanMars
*
random_core
,
*
random_drude
;
int
zero
;
bigint
ncore
;
FixDrude
*
fix_drude
;
class
Compute
*
temperature
;
char
*
id_temp
;
};
}
#endif
#endif
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