src/kernel/sorting.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  * GRowing Old MAkes el Chrono Sweat
  28  */
  29
  30 #ifndef _sorting_h
  31 #define _sorting_h
  32
  33 static char *SRCID_sorting_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) sorting.h 1.21 9/30/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include "typedefs.h"
  40 typedef atom_id t_bond[2];
  41
  42 extern void sort_bonds(t_topology *top);
  43 /*
  44  * Sort_bonds sorts all bonded force parameters in order of ascending
  45  * atom id of the maximum atom id specified in a bond per type bond.
  46  *
  47  * If, for example, for a specific bond type the following bonds are specified:
  48  *    bond1 between atoms 15, 16, 12, 18 and 20
  49  *    bond2 between atoms 14, 13, 12, 18 and 19
  50  *    bond3 between atoms 17, 11, 19, 21 and 15
  51  * then the maximum atom id for each bond would be:
  52  *    bond1: 20
  53  *    bond2: 19
  54  *    bond3: 21
  55  * so order in which the bonds will be sorted is bond2, bond1, bond3
  56  *
  57  * This routine is used to determine to which processor a bonds should be
  58  * allocated. For the distribution of bonds it is necessary to keep all
  59  * the needed atoms when calculating a bonded force on one processor. In
  60  * this way we prevent communication overhead in bonded force calculations.
  61  *
  62  */
  63
  64 extern void sort_xblock(t_block *block,rvec x[],int renum[]);
  65 /*
  66  * Sort_xblock returns a renumber table which can be used to sort the
  67  * blocks specified in block in an order dependent of the coordinates.
  68  */
  69
  70 extern void sort_bond_list(t_bond bonds[],int nr);
  71 /*
  72  * Sort_bond_list sort the list of bonds, specified by bonds in order
  73  * of ascending atom id. The bonds are specified as pairs of atom ids.
  74  * Where nr specifies the number of bonds (the length of the array).
  75  */
  76
  77 #endif  /* _sorting_h */