include/sortwater.h

   1 /*
   2  *
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  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
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  35
  36 #ifndef _sortwater_h
  37 #define _sortwater_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 extern void randwater(int astart,int nwater,int nwatom,
  50                       rvec x[],rvec v[],int *seed);
  51 /* Randomize the order of nwater molecules of length nwatom, the
  52  * first atom of which is at astart.
  53  * If v is not NULL it will be shuffled along
  54  * IS NOT THREAD SAFE
  55  */
  56
  57
  58 extern void sortwater(int astart,int nwater,int nwatom,rvec x[],rvec v[]);
  59 /* Sort the order of nwater molecules of length nwatom on X coordinate
  60  * If v is not NULL it will be shuffled along
  61  * IS NOT THREAD SAFE
  62  */
  63
  64 extern void mkcompact(int astart,int nwater,int nwatom,rvec x[],rvec v[],
  65                       int nnode,matrix box);
  66 /* Make compact subboxes
  67  * IS NOT THREAD SAFE  */
  68
  69 #ifdef __cplusplus
  70 }
  71 #endif
  72
  73 #endif