src/gromacs/gmxpreprocess/vsite_parm.h

   1 /*
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  35
  36 #ifndef _vsite_parm_h
  37 #define _vsite_parm_h
  38
  39 #include "typedefs.h"
  40 #include "grompp.h"
  41 #include "gpp_atomtype.h"
  42
  43 extern int set_vsites(gmx_bool bVerbose, t_atoms *atoms,  gpp_atomtype_t atype,
  44                       t_params plist[]);
  45 /* set parameters for vritual sites, return number of virtual sites */
  46
  47 extern void set_vsites_ptype(gmx_bool bVerbose,  gmx_moltype_t *molt);
  48 /* set ptype to VSite for virtual sites */
  49
  50 extern void clean_vsite_bondeds(t_params *ps, int natoms, gmx_bool bRmVSiteBds);
  51 /* remove all bonded interaction (bonds, angles and diherals) that
  52    have become obsolete due to virtual site constructions */
  53
  54 #endif  /* _vsite_parm_h */