include/splitter.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
  34  */
  35
  36 #ifndef _splitter_h
  37 #define _splitter_h
  38
  39 #include "types/inputrec.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 extern void split_top(FILE *fp,int nnodes,gmx_localtop_t *top,
  46                       t_inputrec *ir,t_block *mols,
  47                       real *capacity,int *mulitnr_cgs,int **multinr_nre,
  48                       int *left_range, int *right_range);
  49 /* Split the topology (blocks and forces, based on charge groups
  50  * and shake blocks.
  51  * The capacity is releated to the capacity of each node. If all numbers are
  52  * equal, load will be distributed equally. If not some (the higher ones)
  53  * will get more than others. The sum of capacities should be 1.
  54  * Info is written to the file pointer fp.
  55  */
  56
  57 extern void gen_sblocks(FILE *fp,int at_start,int at_end,
  58                         t_idef *idef,t_blocka *sblock,
  59                         bool bSettle);
  60 /* Generate shake blocks from the constraint list. Set bSettle to yes for shake
  61  * blocks including settles. You normally do not want this.
  62  */
  63
  64 #ifdef __cplusplus
  65 }
  66 #endif
  67
  68 #endif