include/types/nsgrid.h

   1 /*
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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #ifndef _nsgrid_h
  40 #define _nsgrid_h
  41
  42 typedef struct {
  43   int    nr;            /* Total number of charge groups        */
  44   int    nboundeddim;   /* The number of bounded dimensions     */
  45   int    npbcdim;       /* The number of dimensions with pbc    */
  46   int    ncg_ideal;     /* The ideal number of cg's per cell    */
  47   ivec   n;             /* The dimension of the grid            */
  48   int    ncells;        /* Total number of cells                */
  49   int    cells_nalloc;  /* Allocation size of index and nra     */
  50   ivec   ncpddc;        /* The number of cells per DD cell      */
  51   rvec   cell_size;     /* The size of the cells                */
  52   rvec   cell_offset;   /* The offset of the cell (0,0,0)       */
  53   int    *cell_index;   /* The cell number of each cg           */
  54   int    *index;        /* The index into a for each cell       */
  55                         /* The location of the cell in the index*/
  56                         /* array can be found by calling xyz2ci */
  57   int    *nra;          /* The number of entries in a cell      */
  58   int    icg0;          /* The start of the i-cg range          */
  59   int    icg1;          /* The end of the i-cg range            */
  60   rvec   *os0;
  61   rvec   *os1;
  62   int    *a;            /* The grid of cgs                      */
  63   int    nr_alloc;      /* Allocation size of cell_index and a  */
  64   real   *dcx2;         /* Squared distance from atom to j-cell */
  65   real   *dcy2;         /* Squared distance from atom to j-cell */
  66   real   *dcz2;         /* Squared distance from atom to j-cell */
  67   int    dc_nalloc;     /* Allocation size of dcx2, dyc2, dcz2  */
  68 } t_grid;
  69
  70 #endif