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 class PreprocessingAtomTypes;
  42 struct gmx_moltype_t;
  43 struct t_atoms;
  44 struct InteractionsOfType;
  45
  46 namespace gmx
  47 {
  48 template<typename>
  49 class ArrayRef;
  50 class MDLogger;
  51 } // namespace gmx
  52
  53 int set_vsites(bool                              bVerbose,
  54                t_atoms*                          atoms,
  55                PreprocessingAtomTypes*           atype,
  56                gmx::ArrayRef<InteractionsOfType> plist,
  57                const gmx::MDLogger&              logger);
  58 /* set parameters for virtual sites, return number of virtual sites */
  59
  60 void set_vsites_ptype(bool bVerbose, gmx_moltype_t* molt, const gmx::MDLogger& logger);
  61 /* set ptype to VSite for virtual sites */
  62
  63 /*! \brief Clean up the bonded interactions
  64  *
  65  * Throw away all obsolete bonds, angles and dihedrals.
  66  * Throw away all constraints. */
  67 void clean_vsite_bondeds(gmx::ArrayRef<InteractionsOfType> ps,
  68                          int                               natoms,
  69                          bool                              bRmVSiteBds,
  70                          const gmx::MDLogger&              logger);
  71
  72 #endif