include/types/ns.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  10  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  11  * Copyright (c) 2001-2008, The GROMACS development team,
  12  * check out http://www.gromacs.org for more information.
  13
  14  * This program is free software; you can redistribute it and/or
  15  * modify it under the terms of the GNU General Public License
  16  * as published by the Free Software Foundation; either version 2
  17  * of the License, or (at your option) any later version.
  18  *
  19  * If you want to redistribute modifications, please consider that
  20  * scientific software is very special. Version control is crucial -
  21  * bugs must be traceable. We will be happy to consider code for
  22  * inclusion in the official distribution, but derived work must not
  23  * be called official GROMACS. Details are found in the README & COPYING
  24  * files - if they are missing, get the official version at www.gromacs.org.
  25  *
  26  * To help us fund GROMACS development, we humbly ask that you cite
  27  * the papers on the package - you can find them in the top README file.
  28  *
  29  * For more info, check our website at http://www.gromacs.org
  30  *
  31  * And Hey:
  32  * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
  33  */
  34
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include "nsgrid.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 enum { eNL_VDWQQ, eNL_VDW, eNL_QQ,
  46        eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
  47        eNL_VDWQQ_WATER, eNL_QQ_WATER,
  48        eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
  49        eNL_NR };
  50
  51 #define MAX_CG 1024
  52
  53 typedef struct {
  54   int     ncg;
  55   int     nj;
  56   atom_id jcg[MAX_CG];
  57 } t_ns_buf;
  58
  59 typedef struct {
  60   bool     bCGlist;
  61   atom_id  *simple_aaj;
  62   t_grid   *grid;
  63   t_excl   *bexcl;
  64   bool     *bHaveVdW;
  65   t_ns_buf **ns_buf;
  66   bool     *bExcludeAlleg;
  67   int      nra_alloc;
  68   int      cg_alloc;
  69   atom_id  **nl_sr;
  70   int      *nsr;
  71   atom_id  **nl_lr_ljc;
  72   atom_id  **nl_lr_one;
  73   int      *nlr_ljc;
  74   int      *nlr_one;
  75   /* the nblists should probably go in here */
  76   bool     nblist_initialized; /* has the nblist been initialized?  */
  77   int      dump_nl; /* neighbour list dump level (from env. var. GMX_DUMP_NL)*/
  78 } gmx_ns_t;
  79
  80 #ifdef __cplusplus
  81 }
  82 #endif
  83