src/kernel/topcat.h

   1 /*
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  10  *                        VERSION 3.1
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  32
  33 #ifndef _topcat_h
  34 #define _topcat_h
  35
  36 #include "typedefs.h"
  37
  38 extern void topcat(t_molinfo *dest,int nsrc,t_molinfo src[],
  39                    int ntab,int *tab,int Nsim,t_simsystem Sims[],
  40                    bool bEnsemble);
  41 /* If ntab > 0, then molecules will be shuffled over nodes
  42  * according to tab. If bEnsemble then distance restraints will
  43  * be added together for ensemble averiging.
  44  */
  45
  46 extern void mi2top(t_topology *dest,t_molinfo *src);
  47
  48 extern int *mk_shuffle_tab(int nmol,t_molinfo mol[],int nnodes,int *ntab,
  49                            int Nsim,t_simsystem Sims[],bool bVerbose);
  50 /* Make an array tab (return value) of length *ntab
  51  * which holds the molecule types
  52  * which must consecutively be added to the topology
  53  */
  54 #endif  /* _topcat_h */