src/gromacs/pbcutil/ishift.h

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  37 #ifndef GMX_PBCUTIL_ISHIFT_H
  38 #define GMX_PBCUTIL_ISHIFT_H
  39
  40 #define D_BOX_Z 1
  41 #define D_BOX_Y 1
  42 #define D_BOX_X 2
  43 #define N_BOX_Z (2*D_BOX_Z+1)
  44 #define N_BOX_Y (2*D_BOX_Y+1)
  45 #define N_BOX_X (2*D_BOX_X+1)
  46 #define N_IVEC  (N_BOX_Z*N_BOX_Y*N_BOX_X)
  47 #define CENTRAL (N_IVEC/2)
  48 #define SHIFTS  N_IVEC
  49
  50 #define XYZ2IS(x, y, z) (N_BOX_X*(N_BOX_Y*((z)+D_BOX_Z)+(y)+D_BOX_Y)+(x)+D_BOX_X)
  51 #define IVEC2IS(iv)   (XYZ2IS((iv)[XX], (iv)[YY], (iv)[ZZ]))
  52 #define IS2X(iv)      (((iv) % N_BOX_X) - D_BOX_X)
  53 #define IS2Y(iv)      ((((iv) / N_BOX_X) % N_BOX_Y) - D_BOX_Y)
  54 #define IS2Z(iv)      ((iv) / (N_BOX_X*N_BOX_Y) - D_BOX_Z)
  55
  56 #endif