const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index);
-//! \cond
-/*************************************************************************
+/*! \brief For selecting which flavor of bonded kernel is used for simple bonded types */
+enum class BondedKernelFlavor
+{
+ ForcesSimdWhenAvailable, //!< Compute only forces, use SIMD when available
+ ForcesNoSimd, //!< Compute only forces, do not use SIMD
+ ForcesAndVirialAndEnergy //!< Compute forces, virial and energy (no SIMD)
+};
+
+/*! \brief Calculates bonded interactions for simple bonded types
*
- * Bonded force functions
- *
- *************************************************************************/
-real bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real g96bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real morse_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cubic_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real FENE_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real restraint_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real g96angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cross_bond_bond(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cross_bond_angle(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real urey_bradley(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real quartic_angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real linear_angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real restrangles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real pdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real idihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real rbdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real restrdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cbtdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real tab_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real tab_angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real tab_dihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real polarize(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real anharm_polarize(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real water_pol(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real thole_pol(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real angres(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real angresz(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real dihres(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real unimplemented(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-
-/* As pdihs(), but without calculating energies and shift forces */
-void
- pdihs_noener(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc gmx_unused *pbc,
- const struct t_graph gmx_unused *g,
- real lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* TODO these declarations should be internal to the module */
-
-/* As angles(), but using SIMD to calculate many angles at once.
- * This routines does not calculate energies and shift forces.
+ * Exits with an error when the bonded type is not simple
+ * 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.
*/
-void
- angles_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc *pbc,
- const struct t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* As urey_bradley, but using SIMD to calculate many potentials at once.
- * This routines does not calculate energies and shift forces.
- */
-void urey_bradley_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const t_pbc *pbc, const t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* As pdihs_noener(), but using SIMD to calculate many dihedrals at once. */
-void
- pdihs_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc *pbc,
- const struct t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* As rbdihs(), when not needing energy or shift force, using SIMD to calculate many dihedrals at once. */
-void
- rbdihs_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc *pbc,
- const struct t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-//! \endcond
+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,
+ int gmx_unused *global_atom_index,
+ BondedKernelFlavor bondedKernelFlavor);
+
+//! Getter for finding the flop count for an \c ftype interaction.
+int nrnbIndex(int ftype);
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff