lammps/src/USER-REAXC/reaxc_list.cpp

/*----------------------------------------------------------------------
  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 "reaxc_list.h"
#include "reaxc_defs.h"
#include "reaxc_tool_box.h"

#include "error.h"

/************* allocate list space ******************/
int Make_List(int n, int num_intrs, int type, reax_list *l )
{
  l->allocated = 1;

  l->n = n;
  l->num_intrs = num_intrs;

  if (l->index) sfree(l->error_ptr, l->index, "list:index");
  if (l->end_index) sfree(l->error_ptr, l->end_index, "list:end_index");
  l->index = (int*) smalloc(l->error_ptr,  n * sizeof(int), "list:index");
  l->end_index = (int*) smalloc(l->error_ptr,  n * sizeof(int), "list:end_index");

  l->type = type;

  switch(l->type) {
  case TYP_VOID:
    if (l->select.v) sfree(l->error_ptr, l->select.v, "list:v");
    l->select.v = (void*) smalloc(l->error_ptr, l->num_intrs * sizeof(void*), "list:v");
    break;

  case TYP_THREE_BODY:
    if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies");
    l->select.three_body_list = (three_body_interaction_data*)
      smalloc(l->error_ptr,  l->num_intrs * sizeof(three_body_interaction_data),
               "list:three_bodies");
    break;

  case TYP_BOND:
    if (l->select.bond_list) sfree(l->error_ptr, l->select.bond_list,"list:bonds");
    l->select.bond_list = (bond_data*)
      smalloc(l->error_ptr,  l->num_intrs * sizeof(bond_data), "list:bonds");
    break;

  case TYP_DBO:
    if (l->select.dbo_list) sfree(l->error_ptr, l->select.dbo_list,"list:dbonds");
    l->select.dbo_list = (dbond_data*)
      smalloc(l->error_ptr,  l->num_intrs * sizeof(dbond_data), "list:dbonds");
    break;

  case TYP_DDELTA:
    if (l->select.dDelta_list) sfree(l->error_ptr, l->select.dDelta_list,"list:dDeltas");
    l->select.dDelta_list = (dDelta_data*)
      smalloc(l->error_ptr,  l->num_intrs * sizeof(dDelta_data), "list:dDeltas");
    break;

  case TYP_FAR_NEIGHBOR:
    if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs");
    l->select.far_nbr_list = (far_neighbor_data*)
      smalloc(l->error_ptr, l->num_intrs * sizeof(far_neighbor_data), "list:far_nbrs");
    break;

  case TYP_HBOND:
    if (l->select.hbond_list) sfree(l->error_ptr, l->select.hbond_list,"list:hbonds");
    l->select.hbond_list = (hbond_data*)
      smalloc(l->error_ptr,  l->num_intrs * sizeof(hbond_data), "list:hbonds");
    break;

  default:
    char errmsg[128];
    snprintf(errmsg, 128, "No %d list type defined", l->type);
    l->error_ptr->one(FLERR,errmsg);
  }

  return SUCCESS;
}


void Delete_List( reax_list *l )
{
  if (l->allocated == 0)
    return;
  l->allocated = 0;

  sfree(l->error_ptr,  l->index, "list:index" );
  sfree(l->error_ptr,  l->end_index, "list:end_index" );
  l->index = NULL;
  l->end_index = NULL;

  switch(l->type) {
  case TYP_VOID:
    sfree(l->error_ptr,  l->select.v, "list:v" );
    l->select.v = NULL;
    break;
  case TYP_HBOND:
    sfree(l->error_ptr,  l->select.hbond_list, "list:hbonds" );
    l->select.hbond_list = NULL;
    break;
  case TYP_FAR_NEIGHBOR:
    sfree(l->error_ptr,  l->select.far_nbr_list, "list:far_nbrs" );
    l->select.far_nbr_list = NULL;
    break;
  case TYP_BOND:
    sfree(l->error_ptr,  l->select.bond_list, "list:bonds" );
    l->select.bond_list = NULL;
    break;
  case TYP_DBO:
    sfree(l->error_ptr,  l->select.dbo_list, "list:dbos" );
    l->select.dbo_list = NULL;
    break;
  case TYP_DDELTA:
    sfree(l->error_ptr,  l->select.dDelta_list, "list:dDeltas" );
    l->select.dDelta_list = NULL;
    break;
  case TYP_THREE_BODY:
    sfree(l->error_ptr,  l->select.three_body_list, "list:three_bodies" );
    l->select.three_body_list = NULL;
    break;

  default:
    char errmsg[128];
    snprintf(errmsg, 128, "No %d list type defined", l->type);
    l->error_ptr->all(FLERR,errmsg);
  }
}