src/gromacs/gmxpreprocess/vsite_parm.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_VSITE_PARM_H
  39 #define GMX_GMXPREPROCESS_VSITE_PARM_H
  40
  41 #include "gromacs/utility/arrayref.h"
  42
  43 class PreprocessingAtomTypes;
  44 struct gmx_moltype_t;
  45 struct t_atoms;
  46 struct InteractionsOfType;
  47
  48 int set_vsites(bool bVerbose, t_atoms *atoms,  PreprocessingAtomTypes *atype,
  49                gmx::ArrayRef<InteractionsOfType> plist);
  50 /* set parameters for virtual sites, return number of virtual sites */
  51
  52 void set_vsites_ptype(bool bVerbose,  gmx_moltype_t *molt);
  53 /* set ptype to VSite for virtual sites */
  54
  55 /*! \brief Clean up the bonded interactions
  56  *
  57  * Throw away all obsolete bonds, angles and dihedrals.
  58  * Throw away all constraints. */
  59 void clean_vsite_bondeds(gmx::ArrayRef<InteractionsOfType> ps, int natoms, bool bRmVSiteBds);
  60
  61 #endif