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/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* 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.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* 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.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* GRoups of Organic Molecules in ACtion for Science
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#ifndef _nsgrid_h
#define _nsgrid_h
typedef struct {
int nr; /* Total number of charge groups */
int ndim; /* The dimensionality of the grid */
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 *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;
#endif
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