include/sortwater.h

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  38
  39 #ifndef _sortwater_h
  40 #define _sortwater_h
  41 #include "visibility.h"
  42 #include "typedefs.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 GMX_LIBGMX_EXPORT
  49 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 GMX_LIBGMX_EXPORT
  59 void sortwater(int astart, int nwater, int nwatom, rvec x[], rvec v[]);
  60 /* Sort the order of nwater molecules of length nwatom on X coordinate
  61  * If v is not NULL it will be shuffled along
  62  * IS NOT THREAD SAFE
  63  */
  64
  65 GMX_LIBGMX_EXPORT
  66 void mkcompact(int astart, int nwater, int nwatom, rvec x[], rvec v[],
  67                int nnode, matrix box);
  68 /* Make compact subboxes
  69  * IS NOT THREAD SAFE  */
  70
  71 #ifdef __cplusplus
  72 }
  73 #endif
  74
  75 #endif