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