/*
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+ *
* This source code is part of
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* G R O M A C S
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* GROningen MAchine for Chemical Simulations
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* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
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+ *
* If you want to redistribute modifications, please consider that
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* And Hey:
* GRoups of Organic Molecules in ACtion for Science
*/
typedef struct {
- int nr; /* Total number of charge groups */
- int nboundeddim; /* The number of bounded dimensions */
- int npbcdim; /* The number of dimensions with pbc */
- int ncg_ideal; /* The ideal number of cg's per cell */
- ivec n; /* The dimension of the grid */
- int ncells; /* Total number of cells */
- int cells_nalloc; /* Allocation size of index and nra */
- ivec ncpddc; /* The number of cells per DD cell */
- rvec cell_size; /* The size of the cells */
- rvec cell_offset; /* The offset of the cell (0,0,0) */
- int *cell_index; /* The cell number of each cg */
- int *index; /* The index into a for each cell */
- /* The location of the cell in the index*/
- /* array can be found by calling xyz2ci */
- int *nra; /* The number of entries in a cell */
- int icg0; /* The start of the i-cg range */
- int icg1; /* The end of the i-cg range */
- rvec *os0;
- rvec *os1;
- int *a; /* The grid of cgs */
- int nr_alloc; /* Allocation size of cell_index and a */
- real *dcx2; /* Squared distance from atom to j-cell */
- real *dcy2; /* Squared distance from atom to j-cell */
- real *dcz2; /* Squared distance from atom to j-cell */
- int dc_nalloc; /* Allocation size of dcx2, dyc2, dcz2 */
+ int nr; /* Total number of charge groups */
+ int nboundeddim; /* The number of bounded dimensions */
+ int npbcdim; /* The number of dimensions with pbc */
+ int ncg_ideal; /* The ideal number of cg's per cell */
+ ivec n; /* The dimension of the grid */
+ int ncells; /* Total number of cells */
+ int cells_nalloc; /* Allocation size of index and nra */
+ ivec ncpddc; /* The number of cells per DD cell */
+ rvec cell_size; /* The size of the cells */
+ rvec cell_offset; /* The offset of the cell (0,0,0) */
+ int *cell_index; /* The cell number of each cg */
+ int *index; /* The index into a for each cell */
+ /* The location of the cell in the index*/
+ /* array can be found by calling xyz2ci */
+ int *nra; /* The number of entries in a cell */
+ int icg0; /* The start of the i-cg range */
+ int icg1; /* The end of the i-cg range */
+ rvec *os0;
+ rvec *os1;
+ int *a; /* The grid of cgs */
+ int nr_alloc; /* Allocation size of cell_index and a */
+ real *dcx2; /* Squared distance from atom to j-cell */
+ real *dcy2; /* Squared distance from atom to j-cell */
+ real *dcz2; /* Squared distance from atom to j-cell */
+ int dc_nalloc; /* Allocation size of dcx2, dyc2, dcz2 */
} t_grid;
#ifdef __cplusplus