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49 int nr; /* Total number of charge groups */
50 int nboundeddim; /* The number of bounded dimensions */
51 int npbcdim; /* The number of dimensions with pbc */
52 int ncg_ideal; /* The ideal number of cg's per cell */
53 ivec n; /* The dimension of the grid */
54 int ncells; /* Total number of cells */
55 int cells_nalloc; /* Allocation size of index and nra */
56 ivec ncpddc; /* The number of cells per DD cell */
57 rvec cell_size; /* The size of the cells */
58 rvec cell_offset; /* The offset of the cell (0,0,0) */
59 int *cell_index; /* The cell number of each cg */
60 int *index; /* The index into a for each cell */
61 /* The location of the cell in the index*/
62 /* array can be found by calling xyz2ci */
63 int *nra; /* The number of entries in a cell */
64 int icg0; /* The start of the i-cg range */
65 int icg1; /* The end of the i-cg range */
68 int *a; /* The grid of cgs */
69 int nr_alloc; /* Allocation size of cell_index and a */
70 real *dcx2; /* Squared distance from atom to j-cell */
71 real *dcy2; /* Squared distance from atom to j-cell */
72 real *dcz2; /* Squared distance from atom to j-cell */
73 int dc_nalloc; /* Allocation size of dcx2, dyc2, dcz2 */