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compute_temp_sphere.h
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Mon, Jul 8, 02:59
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rLAMMPS lammps
compute_temp_sphere.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 COMPUTE_CLASS
ComputeStyle
(
temp
/
sphere
,
ComputeTempSphere
)
#else
#ifndef LMP_COMPUTE_TEMP_SPHERE_H
#define LMP_COMPUTE_TEMP_SPHERE_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeTempSphere
:
public
Compute
{
public:
ComputeTempSphere
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeTempSphere
();
void
init
();
double
compute_scalar
();
void
compute_vector
();
void
remove_bias
(
int
,
double
*
);
void
restore_bias
(
int
,
double
*
);
private:
int
fix_dof
,
mode
;
double
tfactor
;
double
*
inertia
;
char
*
id_bias
;
Compute
*
tbias
;
// ptr to additional bias compute
void
dof_compute
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute temp/sphere requires atom style sphere
Self-explanatory.
E: Could not find compute ID for temperature bias
Self-explanatory.
E: Bias compute does not calculate temperature
The specified compute must compute temperature.
E: Bias compute does not calculate a velocity bias
The specified compute must compute a bias for temperature.
E: Bias compute group does not match compute group
The specified compute must operate on the same group as the parent
compute.
*/
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