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/*
* $Id: nsgrid.h,v 1.9 2003/11/17 21:50:41 spoel Exp $
*
* 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:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _nsgrid_h
#define _nsgrid_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "typedefs.h"
extern void init_grid(FILE *log,t_grid *grid,
int delta,matrix box,real rlong,int ncg);
extern void done_grid(t_grid *grid);
extern void grid_first(FILE *log,t_grid *grid,matrix box,real rlong);
extern void fill_grid(FILE *log,bool bDD,int cg_index[],
t_grid *grid,matrix box,
int ncg,int cg0,int cg1,rvec cg_cm[]);
extern void calc_elemnr(FILE *log,bool bDD,int cg_index[],
t_grid *grid,int cg0,int cg1,int ncg);
extern void calc_ptrs(t_grid *grid);
extern void grid_last(FILE *log,bool bDD,int cg_index[],
t_grid *grid,int cg0,int cg1,int ncg);
extern int xyz2ci_(int nry,int nrz,int x,int y,int z);
#define xyz2ci(nry,nrz,x,y,z) ((nry)*(nrz)*(x)+(nrz)*(y)+(z))
/* Return the cell index */
extern void ci2xyz(t_grid *grid,int i,int *x,int *y,int *z);
extern void check_grid(FILE *log,t_grid *grid);
extern void print_grid(FILE *log,t_grid *grid,bool bDD,int cg_index[]);
extern void mv_grid(t_commrec *cr,bool bDD,int cg_index[],
t_grid *grid,int cgload[]);
/* Move the grid over processors */
#endif /* ns_grid_h */
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