Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F68426387
tad.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, Jun 27, 08:29
Size
2 KB
Mime Type
text/x-c
Expires
Sat, Jun 29, 08:29 (2 d)
Engine
blob
Format
Raw Data
Handle
18306828
Attached To
rLAMMPS lammps
tad.h
View Options
/* ----------------------------------------------------------------------
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 COMMAND_CLASS
CommandStyle
(
tad
,
TAD
)
#else
#ifndef LMP_TAD_H
#define LMP_TAD_H
#include "pointers.h"
namespace
LAMMPS_NS
{
class
TAD
:
protected
Pointers
{
public:
TAD
(
class
LAMMPS
*
);
~
TAD
();
void
command
(
int
,
char
**
);
private:
int
me
,
nprocs
;
int
nsteps
,
t_event
;
double
templo
,
temphi
,
delta_conf
,
tmax
;
double
etol
,
ftol
,
etol_neb
,
ftol_neb
;
int
maxiter
,
maxeval
,
n1steps_neb
,
n2steps_neb
,
nevery_neb
;
char
*
min_style
,
*
min_style_neb
;
double
delta_beta
,
ratio_beta
;
double
deltconf
,
deltstop
,
deltfirst
;
// Times since last event
int
event_first
;
int
neigh_every
,
neigh_delay
,
neigh_dist_check
;
int
nbuild
,
ndanger
;
int
quench_reneighbor
;
double
time_dynamics
,
time_quench
,
time_neb
,
time_comm
,
time_output
;
double
time_start
;
class
NEB
*
neb
;
// NEB object
class
Fix
*
fix_neb
;
// FixNEB object
class
Compute
*
compute_event
;
// compute to detect event
class
FixEventTAD
*
fix_event
;
// current event/state
class
FixStoreState
*
fix_revert
;
// revert state
FixEventTAD
**
fix_event_list
;
// list of possible events
int
n_event_list
;
// number of events
int
nmax_event_list
;
// allocated events
int
nmin_event_list
;
// minimum allocation
char
*
neb_logfilename
;
// filename for ulogfile_neb
FILE
*
uscreen_neb
;
// neb universe screen output
FILE
*
ulogfile_neb
;
// neb universe logfile
FILE
*
uscreen_lammps
;
// lammps universe screen output
FILE
*
ulogfile_lammps
;
// lammps universe logfile
class
Finish
*
finish
;
void
dynamics
();
void
quench
();
int
check_event
();
int
check_confidence
();
void
perform_neb
(
int
);
void
log_event
(
int
);
void
options
(
int
,
char
**
);
void
revert
();
void
add_event
();
void
perform_event
(
int
);
void
compute_tlo
(
int
);
void
grow_event_list
(
int
);
void
initialize_event_list
();
void
delete_event_list
();
};
}
#endif
#endif
Event Timeline
Log In to Comment