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37 /*! \libinternal \file
39 * \brief This file contains declarations necessary for low-level
40 * functions for computing energies and forces for bonded interactions.
42 * \author Mark Abraham <mark.j.abraham@gmail.com>
44 * \ingroup module_listed-forces
47 #ifndef GMX_LISTED_FORCES_BONDED_H
48 #define GMX_LISTED_FORCES_BONDED_H
52 #include "gromacs/legacyheaders/types/fcdata.h"
53 #include "gromacs/legacyheaders/types/forcerec.h"
54 #include "gromacs/legacyheaders/types/ifunc.h"
55 #include "gromacs/legacyheaders/types/interaction_const.h"
56 #include "gromacs/legacyheaders/types/mdatom.h"
57 #include "gromacs/legacyheaders/types/nrnb.h"
58 #include "gromacs/math/vec.h"
59 #include "gromacs/pbcutil/pbc-simd.h"
60 #include "gromacs/simd/simd.h"
61 #include "gromacs/topology/idef.h"
62 #include "gromacs/utility/basedefinitions.h"
72 /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */
73 real bond_angle(const rvec xi, const rvec xj, const rvec xk,
74 const struct t_pbc *pbc,
75 rvec r_ij, rvec r_kj, real *costh,
76 int *t1, int *t2); /* out */
78 /*! \brief Calculate dihedral-angle. No PBC is taken into account (use mol-shift) */
79 real dih_angle(const rvec xi, const rvec xj, const rvec xk, const rvec xl,
80 const struct t_pbc *pbc,
81 rvec r_ij, rvec r_kj, rvec r_kl, rvec m, rvec n, /* out */
83 int *t1, int *t2, int *t3);
85 /*! \brief Do an update of the forces for dihedral potentials */
86 void do_dih_fup(int i, int j, int k, int l, real ddphi,
87 rvec r_ij, rvec r_kj, rvec r_kl,
88 rvec m, rvec n, rvec f[], rvec fshift[],
89 const struct t_pbc *pbc, const struct t_graph *g,
90 const rvec *x, int t1, int t2, int t3);
92 /*! \brief Make a dihedral fall in the range (-pi,pi) */
93 void make_dp_periodic(real *dp);
95 /*! \brief Compute CMAP dihedral energies and forces */
98 const t_iatom forceatoms[], const t_iparams forceparams[],
99 const gmx_cmap_t *cmap_grid,
100 const rvec x[], rvec f[], rvec fshift[],
101 const struct t_pbc *pbc, const struct t_graph *g,
102 real gmx_unused lambda, real gmx_unused *dvdlambda,
103 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
104 int gmx_unused *global_atom_index);
107 /*************************************************************************
109 * Bonded force functions
111 *************************************************************************/
112 t_ifunc bonds, g96bonds, morse_bonds, cubic_bonds, FENE_bonds, restraint_bonds;
113 t_ifunc angles, g96angles, cross_bond_bond, cross_bond_angle, urey_bradley, quartic_angles, linear_angles;
115 t_ifunc pdihs, idihs, rbdihs;
116 t_ifunc restrdihs, cbtdihs;
117 t_ifunc tab_bonds, tab_angles, tab_dihs;
118 t_ifunc polarize, anharm_polarize, water_pol, thole_pol, angres, angresz, dihres, unimplemented;
120 /* As pdihs(), but without calculating energies and shift forces */
122 pdihs_noener(int nbonds,
123 const t_iatom forceatoms[], const t_iparams forceparams[],
124 const rvec x[], rvec f[],
125 const struct t_pbc gmx_unused *pbc,
126 const struct t_graph gmx_unused *g,
128 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
129 int gmx_unused *global_atom_index);
131 #ifdef GMX_SIMD_HAVE_REAL
133 /* As angles(), but using SIMD to calculate many angles at once.
134 * This routines does not calculate energies and shift forces.
137 angles_noener_simd(int nbonds,
138 const t_iatom forceatoms[], const t_iparams forceparams[],
139 const rvec x[], rvec f[],
140 const struct t_pbc *pbc,
141 const struct t_graph gmx_unused *g,
142 real gmx_unused lambda,
143 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
144 int gmx_unused *global_atom_index);
146 /* As pdihs_noener(), but using SIMD to calculate many dihedrals at once. */
148 pdihs_noener_simd(int nbonds,
149 const t_iatom forceatoms[], const t_iparams forceparams[],
150 const rvec x[], rvec f[],
151 const struct t_pbc *pbc,
152 const struct t_graph gmx_unused *g,
153 real gmx_unused lambda,
154 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
155 int gmx_unused *global_atom_index);
157 /* As rbdihs(), when not needing energy or shift force, using SIMD to calculate many dihedrals at once. */
159 rbdihs_noener_simd(int nbonds,
160 const t_iatom forceatoms[], const t_iparams forceparams[],
161 const rvec x[], rvec f[],
162 const struct t_pbc *pbc,
163 const struct t_graph gmx_unused *g,
164 real gmx_unused lambda,
165 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
166 int gmx_unused *global_atom_index);