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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/gmxlib/nrnb.h"
53 #include "gromacs/math/vec.h"
54 #include "gromacs/mdtypes/fcdata.h"
55 #include "gromacs/mdtypes/forcerec.h"
56 #include "gromacs/mdtypes/interaction_const.h"
57 #include "gromacs/mdtypes/mdatom.h"
58 #include "gromacs/topology/idef.h"
59 #include "gromacs/topology/ifunc.h"
60 #include "gromacs/utility/basedefinitions.h"
66 /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */
67 real bond_angle(const rvec xi, const rvec xj, const rvec xk,
68 const struct t_pbc *pbc,
69 rvec r_ij, rvec r_kj, real *costh,
70 int *t1, int *t2); /* out */
72 /*! \brief Calculate dihedral-angle. No PBC is taken into account (use mol-shift) */
73 real dih_angle(const rvec xi, const rvec xj, const rvec xk, const rvec xl,
74 const struct t_pbc *pbc,
75 rvec r_ij, rvec r_kj, rvec r_kl, rvec m, rvec n, /* out */
76 int *t1, int *t2, int *t3);
78 /*! \brief Do an update of the forces for dihedral potentials */
79 void do_dih_fup(int i, int j, int k, int l, real ddphi,
80 rvec r_ij, rvec r_kj, rvec r_kl,
81 rvec m, rvec n, rvec4 f[], rvec fshift[],
82 const struct t_pbc *pbc, const struct t_graph *g,
83 const rvec *x, int t1, int t2, int t3);
85 /*! \brief Make a dihedral fall in the range (-pi,pi) */
86 void make_dp_periodic(real *dp);
88 /*! \brief Compute CMAP dihedral energies and forces */
91 const t_iatom forceatoms[], const t_iparams forceparams[],
92 const gmx_cmap_t *cmap_grid,
93 const rvec x[], rvec4 f[], rvec fshift[],
94 const struct t_pbc *pbc, const struct t_graph *g,
95 real gmx_unused lambda, real gmx_unused *dvdlambda,
96 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
97 int gmx_unused *global_atom_index);
100 /*************************************************************************
102 * Bonded force functions
104 *************************************************************************/
105 t_ifunc bonds, g96bonds, morse_bonds, cubic_bonds, FENE_bonds, restraint_bonds;
106 t_ifunc angles, g96angles, cross_bond_bond, cross_bond_angle, urey_bradley, quartic_angles, linear_angles;
108 t_ifunc pdihs, idihs, rbdihs;
109 t_ifunc restrdihs, cbtdihs;
110 t_ifunc tab_bonds, tab_angles, tab_dihs;
111 t_ifunc polarize, anharm_polarize, water_pol, thole_pol, angres, angresz, dihres, unimplemented;
113 /* As pdihs(), but without calculating energies and shift forces */
115 pdihs_noener(int nbonds,
116 const t_iatom forceatoms[], const t_iparams forceparams[],
117 const rvec x[], rvec4 f[],
118 const struct t_pbc gmx_unused *pbc,
119 const struct t_graph gmx_unused *g,
121 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
122 int gmx_unused *global_atom_index);
124 /* TODO these declarations should be internal to the module */
126 /* As angles(), but using SIMD to calculate many angles at once.
127 * This routines does not calculate energies and shift forces.
130 angles_noener_simd(int nbonds,
131 const t_iatom forceatoms[], const t_iparams forceparams[],
132 const rvec x[], rvec4 f[],
133 const struct t_pbc *pbc,
134 const struct t_graph gmx_unused *g,
135 real gmx_unused lambda,
136 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
137 int gmx_unused *global_atom_index);
139 /* As urey_bradley, but using SIMD to calculate many potentials at once.
140 * This routines does not calculate energies and shift forces.
142 void urey_bradley_noener_simd(int nbonds,
143 const t_iatom forceatoms[], const t_iparams forceparams[],
144 const rvec x[], rvec4 f[],
145 const t_pbc *pbc, const t_graph gmx_unused *g,
146 real gmx_unused lambda,
147 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
148 int gmx_unused *global_atom_index);
150 /* As pdihs_noener(), but using SIMD to calculate many dihedrals at once. */
152 pdihs_noener_simd(int nbonds,
153 const t_iatom forceatoms[], const t_iparams forceparams[],
154 const rvec x[], rvec4 f[],
155 const struct t_pbc *pbc,
156 const struct t_graph gmx_unused *g,
157 real gmx_unused lambda,
158 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
159 int gmx_unused *global_atom_index);
161 /* As rbdihs(), when not needing energy or shift force, using SIMD to calculate many dihedrals at once. */
163 rbdihs_noener_simd(int nbonds,
164 const t_iatom forceatoms[], const t_iparams forceparams[],
165 const rvec x[], rvec4 f[],
166 const struct t_pbc *pbc,
167 const struct t_graph gmx_unused *g,
168 real gmx_unused lambda,
169 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
170 int gmx_unused *global_atom_index);