include/nsgrid.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #include "typedefs.h"
  37
  38 #ifdef __cplusplus
  39 extern "C" {
  40 #endif
  41
  42 #define   GRID_STDDEV_FAC  sqrt(3)
  43 #define NSGRID_STDDEV_FAC  2.0
  44 /*
  45  * GRID_STDDEV_FAC * stddev is used to estimate the interaction density.
  46  * sqrt(3) gives a uniform load for a rectangular block of cg's.
  47  * For a sphere it is not a bad approximation for 4x1x1 up to 4x2x2.
  48  *
  49  * The extent of the neighborsearch grid is a bit larger than sqrt(3)
  50  * to account for less dense regions at the edges of the system.
  51  */
  52
  53 #define NSGRID_SIGNAL_MOVED_FAC  4
  54 /* A cell index of NSGRID_SIGNAL_MOVED_FAC*ncells signals
  55  * that a charge group moved to another DD domain.
  56  */
  57
  58 t_grid *init_grid(FILE *fplog,t_forcerec *fr);
  59
  60 void done_grid(t_grid *grid);
  61
  62 void get_nsgrid_boundaries(int nboundeddim,matrix box,
  63                                   gmx_domdec_t *dd,
  64                                   gmx_ddbox_t *ddbox,
  65                                   rvec *gr0,rvec *gr1,
  66                                   int ncg,rvec *cgcm,
  67                                   rvec grid_x0,rvec grid_x1,
  68                                   real *grid_density);
  69 /* Return the ns grid boundaries grid_x0 and grid_x1
  70  * and the estimate for the grid density.
  71  * For non-bounded dimensions the boundaries are determined
  72  * from the average and std.dev. of cgcm.
  73  * The are determined from box, unless gr0!=NULL or gr1!=NULL,
  74  * then they are taken from gr0 or gr1.
  75  * With dd and unbounded dimensions, the proper grid borders for cells
  76  * on the edges are determined from cgcm.
  77  */
  78
  79 void grid_first(FILE *log,t_grid *grid,
  80                        gmx_domdec_t *dd,const gmx_ddbox_t *ddbox,
  81                        int ePBC,matrix box,rvec izones_x0,rvec izones_x1,
  82                        real rlong,real grid_density);
  83
  84 void fill_grid(FILE *log,
  85                       gmx_domdec_zones_t *dd_zones,
  86                       t_grid *grid,int ncg_tot,
  87                       int cg0,int cg1,rvec cg_cm[]);
  88 /* Allocates space on the grid for ncg_tot cg's.
  89  * Fills the grid with cg's from cg0 to cg1.
  90  * When cg0 is -1, contiues filling from grid->nr to cg1.
  91  */
  92
  93 void calc_elemnr(FILE *log,t_grid *grid,int cg0,int cg1,int ncg);
  94
  95 void calc_ptrs(t_grid *grid);
  96
  97 void grid_last(FILE *log,t_grid *grid,int cg0,int cg1,int ncg);
  98
  99 int xyz2ci_(int nry,int nrz,int x,int y,int z);
 100 #define xyz2ci(nry,nrz,x,y,z) ((nry)*(nrz)*(x)+(nrz)*(y)+(z))
 101 /* Return the cell index */
 102
 103 void ci2xyz(t_grid *grid,int i,int *x,int *y,int *z);
 104
 105 void check_grid(FILE *log,t_grid *grid);
 106
 107 void print_grid(FILE *log,t_grid *grid);
 108
 109 void mv_grid(t_commrec *cr,t_grid *grid);
 110 /* Move the grid over processors */
 111
 112 #ifdef __cplusplus
 113 }
 114 #endif
 115
 116