include/nsgrid.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _nsgrid_h
  31 #define _nsgrid_h
  32
  33 static char *SRCID_nsgrid_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) nsgrid.h 1.7 11/23/92"
  37 #endif /* HAVE_IDENT */
  38
  39 #include "typedefs.h"
  40
  41 extern void init_grid(FILE *log,t_grid *grid,
  42                       int delta,matrix box,real rlong,int ncg);
  43
  44 extern void grid_first(FILE *log,t_grid *grid,matrix box,real rlong);
  45
  46 extern void fill_grid(FILE *log,bool bDD,int cg_index[],
  47                       t_grid *grid,matrix box,
  48                       int ncg,int cg0,int cg1,rvec cg_cm[]);
  49
  50 extern void calc_elemnr(FILE *log,bool bDD,int cg_index[],
  51                         t_grid *grid,int cg0,int cg1,int ncg);
  52
  53 extern void calc_ptrs(t_grid *grid);
  54
  55 extern void grid_last(FILE *log,bool bDD,int cg_index[],
  56                       t_grid *grid,int cg0,int cg1,int ncg);
  57
  58 extern int xyz2ci_(int nry,int nrz,int x,int y,int z);
  59 #define xyz2ci(nry,nrz,x,y,z) (nry*nrz*x+nrz*y+z)
  60 /* Return the cell index */
  61
  62 extern void ci2xyz(t_grid *grid,int i,int *x,int *y,int *z);
  63
  64 extern void check_grid(FILE *log,t_grid *grid);
  65
  66 extern void print_grid(FILE *log,t_grid *grid,bool bDD,int cg_index[]);
  67
  68 extern void mv_grid(t_commrec *cr,bool bDD,int cg_index[],
  69                     t_grid *grid,int cgload[]);
  70 /* Move the grid over processors */
  71
  72 #endif  /* ns_grid_h */
  73
  74