include/types/ishift.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 #define D_BOX   1
  31 #define N_BOX   (2*D_BOX+1)
  32 #define N_BOX2  (N_BOX*N_BOX)
  33 #define N_IVEC  (N_BOX*N_BOX*N_BOX)
  34 #define CENTRAL (N_IVEC/2)
  35 #define SHIFTS  N_IVEC
  36
  37 #define XYZ2IS(x,y,z) (N_BOX2*((x)+D_BOX)+N_BOX*((y)+D_BOX)+(z+D_BOX))
  38 #define IVEC2IS(iv)   (XYZ2IS((iv)[XX],(iv)[YY],(iv)[ZZ]))