src/gromacs/gmxpreprocess/hizzie.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_HIZZIE_H
  39 #define GMX_GMXPREPROCESS_HIZZIE_H
  40
  41 #include "gromacs/math/vectypes.h"
  42 #include "gromacs/utility/real.h"
  43
  44 struct t_atoms;
  45 struct t_symtab;
  46
  47 void set_histp(t_atoms* pdba, rvec* x, t_symtab* symtab, real angle, real distance);
  48 /* calculate HIStidine protonation state */
  49
  50 #endif