text: /*----------------------------------------------------------------------
    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 );
    }
  }
  
  