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/real.h"
  42
  43 struct InteractionsOfType;
  44 struct PreprocessResidue;
  45
  46 namespace gmx
  47 {
  48 template<typename>
  49 class ArrayRef;
  50 }
  51
  52 void add_param(InteractionsOfType* ps, int ai, int aj, gmx::ArrayRef<const real> c, const char* s);
  53
  54 void add_cmap_param(InteractionsOfType* ps, int ai, int aj, int ak, int al, int am, const char* s);
  55
  56 void add_vsite3_atoms(InteractionsOfType* ps, int ai, int aj, int ak, int al, bool bSwapParity);
  57
  58 void add_vsite2_param(InteractionsOfType* ps, int ai, int aj, int ak, real c0);
  59
  60 void add_vsite3_param(InteractionsOfType* ps, int ai, int aj, int ak, int al, real c0, real c1);
  61
  62 void add_vsite4_atoms(InteractionsOfType* ps, int ai, int aj, int ak, int al, int am);
  63
  64 int search_jtype(const PreprocessResidue& localPpResidue, const char* name, bool bFirstRes);
  65
  66 #endif