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38 /*! \libinternal \file
40 * \brief This file contains declarations necessary for low-level
41 * functions for computing energies and forces for bonded interactions.
43 * \author Mark Abraham <mark.j.abraham@gmail.com>
45 * \ingroup module_listed_forces
48 #ifndef GMX_LISTED_FORCES_BONDED_H
49 #define GMX_LISTED_FORCES_BONDED_H
51 #include "gromacs/math/vectypes.h"
52 #include "gromacs/topology/ifunc.h"
53 #include "gromacs/utility/basedefinitions.h"
61 /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */
62 real bond_angle(const rvec xi,
65 const struct t_pbc* pbc,
72 /*! \brief Calculate dihedral-angle. No PBC is taken into account (use mol-shift) */
73 real dih_angle(const rvec xi,
77 const struct t_pbc* pbc,
87 /*! \brief Do an update of the forces for dihedral potentials */
88 void do_dih_fup(int i,
100 const struct t_pbc* pbc,
106 /*! \brief Make a dihedral fall in the range (-pi,pi) */
107 void make_dp_periodic(real* dp);
109 /*! \brief Compute CMAP dihedral energies and forces */
110 real cmap_dihs(int nbonds,
111 const t_iatom forceatoms[],
112 const t_iparams forceparams[],
113 const gmx_cmap_t* cmap_grid,
117 const struct t_pbc* pbc,
118 real gmx_unused lambda,
119 real gmx_unused* dvdlambda,
120 const t_mdatoms gmx_unused* md,
121 t_fcdata gmx_unused* fcd,
122 int gmx_unused* global_atom_index);
124 /*! \brief For selecting which flavor of bonded kernel is used for simple bonded types */
125 enum class BondedKernelFlavor
127 ForcesSimdWhenAvailable, //!< Compute only forces, use SIMD when available; should not be used with perturbed parameters
128 ForcesNoSimd, //!< Compute only forces, do not use SIMD
129 ForcesAndVirialAndEnergy, //!< Compute forces, virial and energy (no SIMD)
130 ForcesAndEnergy, //!< Compute forces and energy (no SIMD)
131 Count //!< The number of flavors
134 /*! \brief Returns whether the energy should be computed */
135 static constexpr inline bool computeEnergy(const BondedKernelFlavor flavor)
137 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy
138 || flavor == BondedKernelFlavor::ForcesAndEnergy);
141 /*! \brief Returns whether the virial should be computed */
142 static constexpr inline bool computeVirial(const BondedKernelFlavor flavor)
144 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy);
147 /*! \brief Returns whether the energy and/or virial should be computed */
148 static constexpr inline bool computeEnergyOrVirial(const BondedKernelFlavor flavor)
150 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy
151 || flavor == BondedKernelFlavor::ForcesAndEnergy);
154 /*! \brief Calculates bonded interactions for simple bonded types
156 * Exits with an error when the bonded type is not simple
157 * All pointers should be non-null, except for pbc and g which can be nullptr.
158 * \returns the energy or 0 when \p bondedKernelFlavor did not request the energy.
160 real calculateSimpleBond(int ftype,
162 const t_iatom forceatoms[],
163 const t_iparams forceparams[],
167 const struct t_pbc* pbc,
172 int gmx_unused* global_atom_index,
173 BondedKernelFlavor bondedKernelFlavor);
175 //! Getter for finding the flop count for an \c ftype interaction.
176 int nrnbIndex(int ftype);