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reaxc_list.h
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Thu, Jul 25, 11:10

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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