include/types/nsgrid.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 typedef struct {
  31   int    nr;            /* Total number of charge groups        */
  32   int    nrx,nry,nrz;   /* The dimension of the grid            */
  33   int    ncells;        /* Total number of cells                */
  34   int    maxcells;      /* Max number of cells (when box grows) */
  35   int    delta;         /* The distance in cells to be searched */
  36   int    gmax;          /* The size of the largest grid cell    */
  37   int    *cell_index;   /* The cell number of each cg           */
  38   int    *index;        /* The index into a for each cell       */
  39                         /* The location of the cell in the index*/
  40                         /* array can be found by calling xyz2ci */
  41   int    *nra;          /* The number of entries in a cell      */
  42   int    *a;            /* The grid of cgs                      */
  43 } t_grid;
  44