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compute_temp_profile.h
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Thu, Sep 5, 08:57
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rLAMMPS lammps
compute_temp_profile.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
/
profile
,
ComputeTempProfile
)
#else
#ifndef LMP_COMPUTE_TEMP_PROFILE_H
#define LMP_COMPUTE_TEMP_PROFILE_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeTempProfile
:
public
Compute
{
public:
ComputeTempProfile
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeTempProfile
();
void
init
();
void
setup
();
double
compute_scalar
();
void
compute_vector
();
void
compute_array
();
void
remove_bias
(
int
,
double
*
);
void
remove_bias_all
();
void
restore_bias
(
int
,
double
*
);
void
restore_bias_all
();
double
memory_usage
();
private:
int
xflag
,
yflag
,
zflag
,
ncount
,
outflag
;
int
nbinx
,
nbiny
,
nbinz
,
nbins
;
int
ivx
,
ivy
,
ivz
;
double
tfactor
;
int
box_change
,
triclinic
;
int
*
periodicity
;
double
*
boxlo
,
*
boxhi
,
*
prd
;
double
invdelta
[
3
];
int
maxatom
;
int
*
bin
;
double
**
vbin
,
**
binave
;
double
*
tbin
,
*
tbinall
;
void
dof_compute
();
void
bin_average
();
void
bin_setup
();
void
bin_assign
();
};
}
#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/profile cannot use vz for 2d systemx
Self-explanatory.
E: Compute temp/profile cannot bin z for 2d systems
Self-explanatory.
*/
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