include/types/ishift.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
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 /* not really neccesary, right now: */
  40 #ifdef __cplusplus
  41 extern "C" {
  42 #endif
  43
  44
  45 #define D_BOX_Z 1
  46 #define D_BOX_Y 1
  47 #define D_BOX_X 2
  48 #define N_BOX_Z (2*D_BOX_Z+1)
  49 #define N_BOX_Y (2*D_BOX_Y+1)
  50 #define N_BOX_X (2*D_BOX_X+1)
  51 #define N_IVEC  (N_BOX_Z*N_BOX_Y*N_BOX_X)
  52 #define CENTRAL (N_IVEC/2)
  53 #define SHIFTS  N_IVEC
  54
  55 #define XYZ2IS(x,y,z) (N_BOX_X*(N_BOX_Y*((z)+D_BOX_Z)+(y)+D_BOX_Y)+(x)+D_BOX_X)
  56 #define IVEC2IS(iv)   (XYZ2IS((iv)[XX],(iv)[YY],(iv)[ZZ]))
  57 #define IS2X(iv)      (((iv) % N_BOX_X) - D_BOX_X)
  58 #define IS2Y(iv)      ((((iv) / N_BOX_X) % N_BOX_Y) - D_BOX_Y)
  59 #define IS2Z(iv)      ((iv) / (N_BOX_X*N_BOX_Y) - D_BOX_Z)
  60
  61
  62 #ifdef __cplusplus
  63 }
  64 #endif
  65