src/gromacs/mdlib/wall.h

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  35 #ifndef GMX_MDLIB_WALLS_H
  36 #define GMX_MDLIB_WALLS_H
  37
  38 #include <cstdio>
  39
  40 #include "gromacs/math/vectypes.h"
  41
  42 struct SimulationGroups;
  43 struct t_forcerec;
  44 struct t_idef;
  45 struct t_inputrec;
  46 struct t_mdatoms;
  47 struct t_nrnb;
  48
  49 namespace gmx
  50 {
  51 class ForceWithVirial;
  52 }
  53
  54 void make_wall_tables(FILE *fplog,
  55                       const t_inputrec *ir, const char *tabfn,
  56                       const SimulationGroups *groups,
  57                       t_forcerec *fr);
  58
  59 real do_walls(const t_inputrec      &ir,
  60               const t_forcerec      &fr,
  61               const matrix           box,
  62               const t_mdatoms       &md,
  63               const rvec             x[],
  64               gmx::ForceWithVirial  *forceWithVirial,
  65               real                   lambda,
  66               real                   Vlj[],
  67               t_nrnb                *nrnb);
  68
  69 #endif