src/gromacs/gmxpreprocess/add_par.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_ADD_PAR_H
  39 #define GMX_GMXPREPROCESS_ADD_PAR_H
  40
  41 #include "gromacs/utility/arrayref.h"
  42 #include "gromacs/utility/real.h"
  43
  44 struct InteractionsOfType;
  45 struct PreprocessResidue;
  46
  47 void add_param(InteractionsOfType        *ps,
  48                int                        ai,
  49                int                        aj,
  50                gmx::ArrayRef<const real>  c,
  51                const char                *s);
  52
  53 void add_imp_param(InteractionsOfType *ps, int ai, int aj, int ak, int al,
  54                    real c0, real c1, const char *s);
  55
  56 void add_dih_param(InteractionsOfType *ps, int ai, int aj, int ak, int al,
  57                    real c0, real c1, real c2, const char *s);
  58
  59 void add_cmap_param(InteractionsOfType *ps, int ai, int aj, int ak, int al, int am,
  60                     const char *s);
  61
  62 void add_vsite2_atoms(InteractionsOfType *ps, int ai, int aj, int ak);
  63
  64 void add_vsite3_atoms(InteractionsOfType *ps, int ai, int aj, int ak, int al,
  65                       bool bSwapParity);
  66
  67 void add_vsite2_param(InteractionsOfType *ps, int ai, int aj, int ak, real c0);
  68
  69 void add_vsite3_param(InteractionsOfType *ps, int ai, int aj, int ak, int al,
  70                       real c0, real c1);
  71
  72 void add_vsite4_atoms(InteractionsOfType *ps, int ai, int aj, int ak, int al,
  73                       int am);
  74
  75 int search_jtype(const PreprocessResidue &localPpResidue, const char *name, bool bFirstRes);
  76
  77 #endif