include/types/ishift.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
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   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
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  32 #ifdef HAVE_CONFIG_H
  33 #include <config.h>
  34 #endif
  35
  36 #define D_BOX_Z 1
  37 #ifdef ALLOW_OFFDIAG_LT_HALFDIAG
  38 #define D_BOX_Y 2
  39 #define D_BOX_X 2
  40 #else
  41 #define D_BOX_Y 1
  42 #define D_BOX_X 1
  43 #endif
  44 #define N_BOX_Z (2*D_BOX_Z+1)
  45 #define N_BOX_Y (2*D_BOX_Y+1)
  46 #define N_BOX_X (2*D_BOX_X+1)
  47 #define N_IVEC  (N_BOX_Z*N_BOX_Y*N_BOX_X)
  48 #define CENTRAL (N_IVEC/2)
  49 #define SHIFTS  N_IVEC
  50
  51 #define XYZ2IS(x,y,z) (N_BOX_X*(N_BOX_Y*((z)+D_BOX_Z)+(y)+D_BOX_Y)+(x)+D_BOX_X)
  52 #define IVEC2IS(iv)   (XYZ2IS((iv)[XX],(iv)[YY],(iv)[ZZ]))
  53 #define IS2X(iv)      (((iv) % N_BOX_X) - D_BOX_X)
  54 #define IS2Y(iv)      ((((iv) / N_BOX_X) % N_BOX_Y) - D_BOX_Y)
  55 #define IS2Z(iv)      ((iv) / (N_BOX_X*N_BOX_Y) - D_BOX_Z)