Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F74432676
fix_nvt.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
Sat, Jul 27, 19:43
Size
1 KB
Mime Type
text/x-c
Expires
Mon, Jul 29, 19:43 (1 d, 22 h)
Engine
blob
Format
Raw Data
Handle
19346519
Attached To
rLAMMPS lammps
fix_nvt.h
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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.
------------------------------------------------------------------------- */
#ifndef FIX_NVT_H
#define FIX_NVT_H
#include "fix.h"
class
Temperature
;
class
FixNVT
:
public
Fix
{
public:
FixNVT
(
int
,
char
**
);
~
FixNVT
()
{}
int
setmask
();
void
init
();
void
setup
();
void
initial_integrate
();
void
final_integrate
();
void
initial_integrate_respa
(
int
,
int
);
void
final_integrate_respa
(
int
);
void
write_restart
(
FILE
*
);
void
restart
(
char
*
);
int
modify_param
(
int
,
char
**
);
void
reset_target
(
double
);
int
thermo_fields
(
int
,
int
*
,
char
**
);
int
thermo_compute
(
double
*
);
private:
double
t_start
,
t_stop
;
double
t_current
,
t_target
;
double
t_freq
,
drag
,
drag_factor
;
double
f_eta
,
eta_dot
,
eta
,
factor
;
double
dtv
,
dtf
,
dthalf
;
Temperature
*
temperature
;
int
nlevels_respa
;
double
*
step_respa
;
};
#endif
Event Timeline
Log In to Comment