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pair_reax_c.h
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Fri, Aug 30, 21:28
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rLAMMPS lammps
pair_reax_c.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Hasan Metin Aktulga, Purdue University
(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
Please cite the related publication:
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
"Parallel Reactive Molecular Dynamics: Numerical Methods and
Algorithmic Techniques", Parallel Computing, in press.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
reax
/
c
,
PairReaxC
)
#else
#ifndef LMP_PAIR_REAXC_H
#define LMP_PAIR_REAXC_H
#include "pair.h"
#include "reaxc_types.h"
namespace
LAMMPS_NS
{
class
PairReaxC
:
public
Pair
{
public:
PairReaxC
(
class
LAMMPS
*
);
~
PairReaxC
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
void
*
extract
(
const
char
*
,
int
&
);
int
fixbond_flag
,
fixspecies_flag
;
control_params
*
control
;
reax_system
*
system
;
output_controls
*
out_control
;
simulation_data
*
data
;
storage
*
workspace
;
reax_list
*
lists
;
mpi_datatypes
*
mpi_data
;
private:
double
cutmax
;
int
*
map
;
class
FixReaxC
*
fix_reax
;
double
*
chi
,
*
eta
,
*
gamma
;
int
qeqflag
;
int
setup_flag
;
int
firstwarn
;
void
allocate
();
void
write_reax_atoms
();
void
get_distance
(
rvec
,
rvec
,
double
*
,
rvec
*
);
void
set_far_nbr
(
far_neighbor_data
*
,
int
,
double
,
rvec
);
int
estimate_reax_lists
();
int
write_reax_lists
();
void
read_reax_forces
();
void
setup
();
};
}
#endif
#endif
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