include/ns.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 _ns_h
  31 #define _ns_h
  32
  33 static char *SRCID_ns_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) ns.h 1.50 2/2/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include <stdio.h>
  40 #include "sysstuff.h"
  41 #include "typedefs.h"
  42 #include "pbc.h"
  43 #include "tgroup.h"
  44 #include "nsb.h"
  45 #include "network.h"
  46
  47 /****************************************************
  48  *
  49  *    U T I L I T I E S May be found in ns.c
  50  *
  51  ****************************************************/
  52 extern void init_neighbor_list(FILE *log,t_forcerec *fr,int homenr);
  53 /*
  54  * nn is the number of energy terms in the energy matrix
  55  * (ngener*(ngener-1))/2
  56  * start is the first atom on this processor
  57  * homenr is the number of atoms on this processor
  58  */
  59
  60 extern int calc_naaj(int icg,int cgtot);
  61 /* Calculate the number of charge groups to interact with for icg */
  62
  63 /****************************************************
  64  *
  65  *    N E I G H B O R  S E A R C H I N G
  66  *
  67  *    Calls either ns5_core (when grid selected in .mdp file)
  68  *    or ns_simple_core (when simple selected in .mdp file)
  69  *
  70  *    Return total number of pairs searched
  71  *
  72  ****************************************************/
  73 extern int search_neighbours(FILE *log,t_forcerec *fr,
  74                              rvec x[],matrix box,
  75                              t_topology *top,t_groups *grps,
  76                              t_commrec *cr,t_nsborder *nsb,t_nrnb *nrnb,
  77                              t_mdatoms *md,real lambda,real *dvdlambda);
  78
  79
  80 #endif  /* _ns_h */