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fix_reaxc.h
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Tue, Sep 24, 10:48
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text/x-c
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Thu, Sep 26, 10:48 (2 d)
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rLAMMPS lammps
fix_reaxc.h
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/* -*- c++ -*- ----------------------------------------------------------
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 FIX_CLASS
FixStyle
(
REAXC
,
FixReaxC
)
#else
#ifndef LMP_FIX_REAXC_H
#define LMP_FIX_REAXC_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixReaxC
:
public
Fix
{
friend
class
PairReaxC
;
friend
class
PairReaxCOMP
;
public:
FixReaxC
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixReaxC
();
int
setmask
();
double
memory_usage
();
void
grow_arrays
(
int
);
void
copy_arrays
(
int
,
int
,
int
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
int
,
double
*
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
private:
int
maxbonds
;
// max # of bonds for any atom
int
maxhbonds
;
// max # of Hbonds for any atom
int
*
num_bonds
;
// # of bonds for each atom
int
*
num_hbonds
;
// # of Hbonds for each atom
};
}
#endif
#endif
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