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compute_temp_deform_eff.h
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Thu, Oct 10, 16:53
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Sat, Oct 12, 16:53 (2 d)
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rLAMMPS lammps
compute_temp_deform_eff.h
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/* ----------------------------------------------------------------------
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 COMPUTE_CLASS
ComputeStyle
(
temp
/
deform
/
eff
,
ComputeTempDeformEff
)
#else
#ifndef LMP_COMPUTE_TEMP_DEFORM_EFF_H
#define LMP_COMPUTE_TEMP_DEFORM_EFF_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeTempDeformEff
:
public
Compute
{
public:
ComputeTempDeformEff
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
ComputeTempDeformEff
();
void
init
();
virtual
double
compute_scalar
();
virtual
void
compute_vector
();
void
remove_bias
(
int
,
double
*
);
void
remove_bias_all
();
void
restore_bias
(
int
,
double
*
);
void
restore_bias_all
();
double
memory_usage
();
protected:
int
fix_dof
;
double
tfactor
;
double
vbias
[
3
];
// stored velocity bias for one atom
double
**
vbiasall
;
// stored velocity bias for all atoms
int
maxbias
;
// size of vbiasall array
virtual
void
dof_compute
();
};
}
#endif
#endif
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