include/ns.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
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   8  *          GROningen MAchine for Chemical Simulations
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  10  *                        VERSION 3.2.0
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  14  * check out http://www.gromacs.org for more information.
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  36
  37 #ifndef _ns_h
  38 #define _ns_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include <stdio.h>
  45 #include "sysstuff.h"
  46 #include "typedefs.h"
  47 #include "pbc.h"
  48 #include "tgroup.h"
  49 #include "nsb.h"
  50 #include "network.h"
  51
  52 /****************************************************
  53  *
  54  *    U T I L I T I E S May be found in ns.c
  55  *
  56  ****************************************************/
  57 extern void correct_box(tensor box,t_forcerec *fr,t_graph *g);
  58 /* Corrects the box by subtracting box vector when the box is too skewed.
  59  * The integer shift vectors in the graph and
  60  * the shift indices of the short-range neighborlists are changed accordingly.
  61  */
  62
  63 extern void init_neighbor_list(FILE *log,t_forcerec *fr,int homenr);
  64 /*
  65  * nn is the number of energy terms in the energy matrix
  66  * (ngener*(ngener-1))/2
  67  * start is the first atom on this processor
  68  * homenr is the number of atoms on this processor
  69  */
  70
  71 extern int calc_naaj(int icg,int cgtot);
  72 /* Calculate the number of charge groups to interact with for icg */
  73
  74 /****************************************************
  75  *
  76  *    N E I G H B O R  S E A R C H I N G
  77  *
  78  *    Calls either ns5_core (when grid selected in .mdp file)
  79  *    or ns_simple_core (when simple selected in .mdp file)
  80  *
  81  *    Return total number of pairs searched
  82  *
  83  ****************************************************/
  84 extern int search_neighbours(FILE *log,t_forcerec *fr,
  85                              rvec x[],matrix box,
  86                              t_topology *top,t_groups *grps,
  87                              t_commrec *cr,t_nsborder *nsb,t_nrnb *nrnb,
  88                              t_mdatoms *md,real lambda,real *dvdlambda);
  89
  90
  91 #endif  /* _ns_h */