Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F70425907
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
Sat, Jul 6, 19:50
Size
2 KB
Mime Type
text/x-c
Expires
Mon, Jul 8, 19:50 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
18840284
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