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reaxc_list.cpp
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Sun, Aug 4, 08:10

reaxc_list.cpp
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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/>.
----------------------------------------------------------------------*/
#include "pair_reax_c.h"
#include "reaxc_list.h"
#include "reaxc_tool_box.h"
/************* allocate list space ******************/
int Make_List(int n, int num_intrs, int type, reax_list *l, MPI_Comm comm)
{
l->allocated = 1;
l->n = n;
l->num_intrs = num_intrs;
l->index = (int*) smalloc( n * sizeof(int), "list:index", comm );
l->end_index = (int*) smalloc( n * sizeof(int), "list:end_index", comm );
l->type = type;
switch(l->type) {
case TYP_VOID:
l->select.v = (void*) smalloc(l->num_intrs * sizeof(void*), "list:v", comm);
break;
case TYP_THREE_BODY:
l->select.three_body_list = (three_body_interaction_data*)
smalloc( l->num_intrs * sizeof(three_body_interaction_data),
"list:three_bodies", comm );
break;
case TYP_BOND:
l->select.bond_list = (bond_data*)
smalloc( l->num_intrs * sizeof(bond_data), "list:bonds", comm );
break;
case TYP_DBO:
l->select.dbo_list = (dbond_data*)
smalloc( l->num_intrs * sizeof(dbond_data), "list:dbonds", comm );
break;
case TYP_DDELTA:
l->select.dDelta_list = (dDelta_data*)
smalloc( l->num_intrs * sizeof(dDelta_data), "list:dDeltas", comm );
break;
case TYP_FAR_NEIGHBOR:
l->select.far_nbr_list = (far_neighbor_data*)
smalloc(l->num_intrs * sizeof(far_neighbor_data), "list:far_nbrs", comm);
break;
case TYP_HBOND:
l->select.hbond_list = (hbond_data*)
smalloc( l->num_intrs * sizeof(hbond_data), "list:hbonds", comm );
break;
default:
fprintf( stderr, "ERROR: no %d list type defined!\n", l->type );
MPI_Abort( comm, INVALID_INPUT );
}
return SUCCESS;
}
void Delete_List( reax_list *l, MPI_Comm comm )
{
if( l->allocated == 0 )
return;
l->allocated = 0;
sfree( l->index, "list:index" );
sfree( l->end_index, "list:end_index" );
switch(l->type) {
case TYP_VOID:
sfree( l->select.v, "list:v" );
break;
case TYP_HBOND:
sfree( l->select.hbond_list, "list:hbonds" );
break;
case TYP_FAR_NEIGHBOR:
sfree( l->select.far_nbr_list, "list:far_nbrs" );
break;
case TYP_BOND:
sfree( l->select.bond_list, "list:bonds" );
break;
case TYP_DBO:
sfree( l->select.dbo_list, "list:dbos" );
break;
case TYP_DDELTA:
sfree( l->select.dDelta_list, "list:dDeltas" );
break;
case TYP_THREE_BODY:
sfree( l->select.three_body_list, "list:three_bodies" );
break;
default:
fprintf( stderr, "ERROR: no %d list type defined!\n", l->type );
MPI_Abort( comm, INVALID_INPUT );
}
}

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