Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82578787
compute_temp_body.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Sep 12, 05:48
Size
2 KB
Mime Type
text/x-c
Expires
Sat, Sep 14, 05:48 (2 d)
Engine
blob
Format
Raw Data
Handle
20646077
Attached To
rLAMMPS lammps
compute_temp_body.h
View Options
/* -*- 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
/
body
,
ComputeTempBody
)
#else
#ifndef LMP_COMPUTE_TEMP_BODY_H
#define LMP_COMPUTE_TEMP_BODY_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeTempBody
:
public
Compute
{
public:
ComputeTempBody
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeTempBody
();
void
init
();
void
setup
();
double
compute_scalar
();
void
compute_vector
();
void
remove_bias
(
int
,
double
*
);
void
restore_bias
(
int
,
double
*
);
private:
int
mode
;
double
tfactor
;
char
*
id_bias
;
class
Compute
*
tbias
;
// ptr to additional bias compute
class
AtomVecBody
*
avec
;
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/body requires atom style body
Self-explanatory.
E: Compute temp/body requires bodies
This compute can only be applied to body particles.
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.
E: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/
Event Timeline
Log In to Comment