include/nsb.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 _nsb_h
  31 #define _nsb_h
  32
  33 static char *SRCID_nsb_h = "$Id$";
  34
  35 extern void calc_nsbshift(t_nsborder *nsb);
  36 /* Calculates the shift and bshift variables */
  37
  38 extern void calc_nsb(t_block *cgs,int nprocs,t_nsborder *nsb,int nstDlb);
  39 /* Calculate which blocks of charge groups should be calculated,
  40  * depending on processor number.
  41  */
  42
  43 extern void print_nsb(FILE *fp,char *title,t_nsborder *nsb);
  44 /* Print the values to file */
  45
  46 /*extern bool cg_avail(int icg,int jcg,t_nsborder *nsb);*/
  47 /* Determine whether a charge group jcg is in the domain of icg:
  48  * this is necessary for searching on a grid, to avoid double
  49  * pairs of interactions.
  50  */
  51
  52 /*extern int  cg_index(int icg,t_nsborder *nsb);*/
  53 /* Perform a modulo calculation giving the correct cg index */
  54
  55 #endif