src/kernel/gen_vsite.h

   1 /*
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  35
  36 #ifndef _gen_vsite_h
  37 #define _gen_vsite_h
  38
  39 #include "typedefs.h"
  40 #include "grompp.h"
  41 #include "gpp_atomtype.h"
  42 #include "hackblock.h"
  43
  44 /* stuff for pdb2gmx */
  45
  46 extern void do_vsites(int nrtp, t_restp rtp[], gpp_atomtype_t atype,
  47                       t_atoms *at, t_symtab *symtab, rvec *x[],
  48                       t_params plist[], int *dummy_type[], int *cgnr[],
  49                       real mHmult, bool bVSiteAromatics, char *ff);
  50
  51 extern void do_h_mass(t_params *psb, int vsite_type[], t_atoms *at, real mHmult,
  52                       bool bDeuterate);
  53
  54 #endif  /* _gen_vsite_h */