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reaxc_list.h
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Mon, Oct 28, 23:39
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Wed, Oct 30, 23:39 (2 d)
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rLAMMPS lammps
reaxc_list.h
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/*----------------------------------------------------------------------
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, hmaktulga@lbl.gov
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
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.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as
published by the Free Software Foundation; either version 2 of
the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details:
<http://www.gnu.org/licenses/>.
----------------------------------------------------------------------*/
#ifndef __LIST_H_
#define __LIST_H_
#include "reaxc_types.h"
int
Make_List
(
int
,
int
,
int
,
reax_list
*
,
MPI_Comm
);
void
Delete_List
(
reax_list
*
,
MPI_Comm
);
inline
int
Num_Entries
(
int
,
reax_list
*
);
inline
int
Start_Index
(
int
,
reax_list
*
);
inline
int
End_Index
(
int
,
reax_list
*
);
inline
void
Set_Start_Index
(
int
,
int
,
reax_list
*
);
inline
void
Set_End_Index
(
int
,
int
,
reax_list
*
);
#if defined(LAMMPS_REAX)
inline
int
Num_Entries
(
int
i
,
reax_list
*
l
)
{
return
l
->
end_index
[
i
]
-
l
->
index
[
i
];
}
inline
int
Start_Index
(
int
i
,
reax_list
*
l
)
{
return
l
->
index
[
i
];
}
inline
int
End_Index
(
int
i
,
reax_list
*
l
)
{
return
l
->
end_index
[
i
];
}
inline
void
Set_Start_Index
(
int
i
,
int
val
,
reax_list
*
l
)
{
l
->
index
[
i
]
=
val
;
}
inline
void
Set_End_Index
(
int
i
,
int
val
,
reax_list
*
l
)
{
l
->
end_index
[
i
]
=
val
;
}
#endif
// LAMMPS_REAX
#endif
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