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/gmxpreprocess/grompp-impl.h"
  42 #include "gromacs/gmxpreprocess/pdb2top.h"
  43 #include "gromacs/utility/real.h"
  44
  45 void add_param(t_params *ps, int ai, int aj, real *c, char *s);
  46
  47 void add_imp_param(t_params *ps, int ai, int aj, int ak, int al,
  48                    real c0, real c1, char *s);
  49
  50 void add_dih_param(t_params *ps, int ai, int aj, int ak, int al,
  51                    real c0, real c1, real c2, char *s);
  52
  53 void add_cmap_param(t_params *ps, int ai, int aj, int ak, int al, int am,
  54                     char *s);
  55
  56 void add_vsite2_atoms(t_params *ps, int ai, int aj, int ak);
  57
  58 void add_vsite3_atoms(t_params *ps, int ai, int aj, int ak, int al,
  59                       gmx_bool bSwapParity);
  60
  61 void add_vsite2_param(t_params *ps, int ai, int aj, int ak, real c0);
  62
  63 void add_vsite3_param(t_params *ps, int ai, int aj, int ak, int al,
  64                       real c0, real c1);
  65
  66 void add_vsite4_atoms(t_params *ps, int ai, int aj, int ak, int al,
  67                       int am);
  68
  69 int search_jtype(t_restp *rp, char *name, gmx_bool bFirstRes);
  70
  71 #endif