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fix_temp_rescale_eff.h
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Wed, Oct 16, 23:36
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Fri, Oct 18, 23:36 (2 d)
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rLAMMPS lammps
fix_temp_rescale_eff.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
(
temp
/
rescale
/
eff
,
FixTempRescaleEff
)
#else
#ifndef LMP_FIX_TEMP_RESCALE_EFF_H
#define LMP_FIX_TEMP_RESCALE_EFF_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixTempRescaleEff
:
public
Fix
{
public:
FixTempRescaleEff
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixTempRescaleEff
();
int
setmask
();
void
init
();
virtual
void
end_of_step
();
int
modify_param
(
int
,
char
**
);
void
reset_target
(
double
);
double
compute_scalar
();
protected:
int
which
;
double
t_start
,
t_stop
,
t_window
;
double
fraction
,
energy
,
efactor
;
char
*
id_temp
;
class
Compute
*
temperature
;
int
tflag
;
};
}
#endif
#endif
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