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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
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  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _nsb_h
  34 #define _nsb_h
  35
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 extern void calc_nsbshift(FILE *fp,t_nsborder *nsb);
  41 /* Calculates the shift and bshift variables */
  42
  43 extern void calc_nsb(FILE *fp,t_block *cgs,int nprocs,
  44                      t_nsborder *nsb,int nstDlb);
  45 /* Calculate which blocks of charge groups should be calculated,
  46  * depending on processor number.
  47  */
  48
  49 extern void print_nsb(FILE *fp,char *title,t_nsborder *nsb);
  50 /* Print the values to file */
  51
  52 /*extern bool cg_avail(int icg,int jcg,t_nsborder *nsb);*/
  53 /* Determine whether a charge group jcg is in the domain of icg:
  54  * this is necessary for searching on a grid, to avoid double
  55  * pairs of interactions.
  56  */
  57
  58 /*extern int  cg_index(int icg,t_nsborder *nsb);*/
  59 /* Perform a modulo calculation giving the correct cg index */
  60
  61 #endif