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lammps/src/USER-REAXC/reaxc_allocate.h
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reaxc_allocate.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 __ALLOCATE_H_
#define __ALLOCATE_H_
#include "reaxc_types.h"
int PreAllocate_Space( reax_system*, control_params*, storage*, MPI_Comm );
void reax_atom_Copy( reax_atom*, reax_atom* );
int Allocate_System( reax_system*, int, int, char* );
void DeAllocate_System( reax_system* );
int Allocate_Workspace( reax_system*, control_params*, storage*,
int, int, MPI_Comm, char* );
void DeAllocate_Workspace( control_params*, storage* );
void Allocate_Grid( reax_system*, MPI_Comm );
void Deallocate_Grid( grid* );
int Allocate_MPI_Buffers( mpi_datatypes*, int, neighbor_proc*, char* );
int Allocate_Matrix( sparse_matrix**, int, int, MPI_Comm );
int Allocate_HBond_List( int, int, int*, int*, reax_list* );
int Allocate_Bond_List( int, int*, reax_list* );
void ReAllocate( reax_system*, control_params*, simulation_data*, storage*,
reax_list**, mpi_datatypes* );
#endif
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