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compute_temp_com.h
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Tue, Aug 6, 11:42
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rLAMMPS lammps
compute_temp_com.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
/
com
,
ComputeTempCOM
)
#else
#ifndef LMP_COMPUTE_TEMP_COM_H
#define LMP_COMPUTE_TEMP_COM_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeTempCOM
:
public
Compute
{
public:
ComputeTempCOM
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeTempCOM
();
void
init
();
void
setup
();
double
compute_scalar
();
void
compute_vector
();
void
remove_bias
(
int
,
double
*
);
void
remove_bias_all
();
void
restore_bias
(
int
,
double
*
);
void
restore_bias_all
();
private:
double
tfactor
,
masstotal
;
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: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/
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