src/gromacs/mdlib/genborn_allvsall.h

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  37 #ifndef _GENBORN_ALLVSALL_H
  38 #define _GENBORN_ALLVSALL_H
  39
  40 #include "gromacs/utility/real.h"
  41
  42 struct gmx_genborn_t;
  43 struct gmx_localtop_t;
  44 struct t_forcerec;
  45 struct t_mdatoms;
  46
  47 int
  48 genborn_allvsall_calc_still_radii(struct t_forcerec *           fr,
  49                                   t_mdatoms        *            mdatoms,
  50                                   gmx_genborn_t        *        born,
  51                                   gmx_localtop_t        *       top,
  52                                   real        *                 x,
  53                                   void        *                 work);
  54
  55 int
  56 genborn_allvsall_calc_hct_obc_radii(struct t_forcerec *           fr,
  57                                     t_mdatoms        *            mdatoms,
  58                                     gmx_genborn_t        *        born,
  59                                     int                           gb_algorithm,
  60                                     gmx_localtop_t        *       top,
  61                                     real        *                 x,
  62                                     void        *                 work);
  63
  64 int
  65 genborn_allvsall_calc_chainrule(struct t_forcerec *           fr,
  66                                 t_mdatoms        *            mdatoms,
  67                                 gmx_genborn_t        *        born,
  68                                 real        *                 x,
  69                                 real        *                 f,
  70                                 int                           gb_algorithm,
  71                                 void        *                 work);
  72
  73 #endif