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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/topology/idef.h"
60 #include "gromacs/utility/basedefinitions.h"
70 /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */
71 real bond_angle(const rvec xi, const rvec xj, const rvec xk,
72 const struct t_pbc *pbc,
73 rvec r_ij, rvec r_kj, real *costh,
74 int *t1, int *t2); /* out */
76 /*! \brief Calculate dihedral-angle. No PBC is taken into account (use mol-shift) */
77 real dih_angle(const rvec xi, const rvec xj, const rvec xk, const rvec xl,
78 const struct t_pbc *pbc,
79 rvec r_ij, rvec r_kj, rvec r_kl, rvec m, rvec n, /* out */
81 int *t1, int *t2, int *t3);
83 /*! \brief Do an update of the forces for dihedral potentials */
84 void do_dih_fup(int i, int j, int k, int l, real ddphi,
85 rvec r_ij, rvec r_kj, rvec r_kl,
86 rvec m, rvec n, rvec f[], rvec fshift[],
87 const struct t_pbc *pbc, const struct t_graph *g,
88 const rvec *x, int t1, int t2, int t3);
90 /*! \brief Make a dihedral fall in the range (-pi,pi) */
91 void make_dp_periodic(real *dp);
93 /*! \brief Compute CMAP dihedral energies and forces */
96 const t_iatom forceatoms[], const t_iparams forceparams[],
97 const gmx_cmap_t *cmap_grid,
98 const rvec x[], rvec f[], rvec fshift[],
99 const struct t_pbc *pbc, const struct t_graph *g,
100 real gmx_unused lambda, real gmx_unused *dvdlambda,
101 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
102 int gmx_unused *global_atom_index);
105 /*************************************************************************
107 * Bonded force functions
109 *************************************************************************/
110 t_ifunc bonds, g96bonds, morse_bonds, cubic_bonds, FENE_bonds, restraint_bonds;
111 t_ifunc angles, g96angles, cross_bond_bond, cross_bond_angle, urey_bradley, quartic_angles, linear_angles;
113 t_ifunc pdihs, idihs, rbdihs;
114 t_ifunc restrdihs, cbtdihs;
115 t_ifunc tab_bonds, tab_angles, tab_dihs;
116 t_ifunc polarize, anharm_polarize, water_pol, thole_pol, angres, angresz, dihres, unimplemented;
118 /* As pdihs above, but without calculating energies and shift forces */
120 pdihs_noener(int nbonds,
121 const t_iatom forceatoms[], const t_iparams forceparams[],
122 const rvec x[], rvec f[],
123 const struct t_pbc gmx_unused *pbc,
124 const struct t_graph gmx_unused *g,
126 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
127 int gmx_unused *global_atom_index);