Remove use of graph in do_force()

[alexxy/gromacs.git] / src / gromacs / listed_forces / bonded.h

diff --git a/src/gromacs/listed_forces/bonded.h b/src/gromacs/listed_forces/bonded.h
index 9c8ed9600f8e31f220cd526dff7659f8c4441e3e..4a7182c88df2b848c0c5b1ab8ee1bd84ce6f1669 100644 (file)
--- a/src/gromacs/listed_forces/bonded.h
+++ b/src/gromacs/listed_forces/bonded.h
@@ -54,7 +54,6 @@
 
 struct gmx_cmap_t;
 struct t_fcdata;
-struct t_graph;
 struct t_mdatom;
 struct t_nrnb;
 struct t_pbc;
@@ -86,38 +85,36 @@ real dih_angle(const rvec          xi,
                int*                t3);
 
 /*! \brief Do an update of the forces for dihedral potentials */
-void do_dih_fup(int                   i,
-                int                   j,
-                int                   k,
-                int                   l,
-                real                  ddphi,
-                rvec                  r_ij,
-                rvec                  r_kj,
-                rvec                  r_kl,
-                rvec                  m,
-                rvec                  n,
-                rvec4                 f[],
-                rvec                  fshift[],
-                const struct t_pbc*   pbc,
-                const struct t_graph* g,
-                const rvec*           x,
-                int                   t1,
-                int                   t2,
-                int                   t3);
+void do_dih_fup(int                 i,
+                int                 j,
+                int                 k,
+                int                 l,
+                real                ddphi,
+                rvec                r_ij,
+                rvec                r_kj,
+                rvec                r_kl,
+                rvec                m,
+                rvec                n,
+                rvec4               f[],
+                rvec                fshift[],
+                const struct t_pbc* pbc,
+                const rvec*         x,
+                int                 t1,
+                int                 t2,
+                int                 t3);
 
 /*! \brief Make a dihedral fall in the range (-pi,pi) */
 void make_dp_periodic(real* dp);
 
 /*! \brief Compute CMAP dihedral energies and forces */
-real cmap_dihs(int                   nbonds,
-               const t_iatom         forceatoms[],
-               const t_iparams       forceparams[],
-               const gmx_cmap_t*     cmap_grid,
-               const rvec            x[],
-               rvec4                 f[],
-               rvec                  fshift[],
-               const struct t_pbc*   pbc,
-               const struct t_graph* g,
+real cmap_dihs(int                 nbonds,
+               const t_iatom       forceatoms[],
+               const t_iparams     forceparams[],
+               const gmx_cmap_t*   cmap_grid,
+               const rvec          x[],
+               rvec4               f[],
+               rvec                fshift[],
+               const struct t_pbc* pbc,
                real gmx_unused lambda,
                real gmx_unused* dvdlambda,
                const t_mdatoms gmx_unused* md,
@@ -160,19 +157,18 @@ static constexpr inline bool computeEnergyOrVirial(const BondedKernelFlavor flav
  * All pointers should be non-null, except for pbc and g which can be nullptr.
  * \returns the energy or 0 when \p bondedKernelFlavor did not request the energy.
  */
-real calculateSimpleBond(int                  ftype,
-                         int                  numForceatoms,
-                         const t_iatom        forceatoms[],
-                         const t_iparams      forceparams[],
-                         const rvec           x[],
-                         rvec4                f[],
-                         rvec                 fshift[],
-                         const struct t_pbc*  pbc,
-                         const struct t_graph gmx_unused* g,
-                         real                             lambda,
-                         real*                            dvdlambda,
-                         const t_mdatoms*                 md,
-                         t_fcdata*                        fcd,
+real calculateSimpleBond(int                 ftype,
+                         int                 numForceatoms,
+                         const t_iatom       forceatoms[],
+                         const t_iparams     forceparams[],
+                         const rvec          x[],
+                         rvec4               f[],
+                         rvec                fshift[],
+                         const struct t_pbc* pbc,
+                         real                lambda,
+                         real*               dvdlambda,
+                         const t_mdatoms*    md,
+                         t_fcdata*           fcd,
                          int gmx_unused*    global_atom_index,
                          BondedKernelFlavor bondedKernelFlavor);