include/sortwater.h

   1 /*
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
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  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 #include "typedefs.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 void randwater(int astart,int nwater,int nwatom,
  46                       rvec x[],rvec v[],int *seed);
  47 /* Randomize the order of nwater molecules of length nwatom, the
  48  * first atom of which is at astart.
  49  * If v is not NULL it will be shuffled along
  50  * IS NOT THREAD SAFE
  51  */
  52
  53
  54 void sortwater(int astart,int nwater,int nwatom,rvec x[],rvec v[]);
  55 /* Sort the order of nwater molecules of length nwatom on X coordinate
  56  * If v is not NULL it will be shuffled along
  57  * IS NOT THREAD SAFE
  58  */
  59
  60 void mkcompact(int astart,int nwater,int nwatom,rvec x[],rvec v[],
  61                       int nnode,matrix box);
  62 /* Make compact subboxes
  63  * IS NOT THREAD SAFE  */
  64
  65 #ifdef __cplusplus
  66 }
  67 #endif
  68
  69 #endif