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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
53 #include "gromacs/math/vectypes.h"
54 #include "gromacs/topology/ifunc.h"
55 #include "gromacs/utility/basedefinitions.h"
65 template<typename EnumType, typename DataType, EnumType ArraySize>
66 struct EnumerationArray;
69 /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */
70 real bond_angle(const rvec xi,
73 const struct t_pbc* pbc,
80 /*! \brief Calculate dihedral-angle. No PBC is taken into account (use mol-shift) */
81 real dih_angle(const rvec xi,
85 const struct t_pbc* pbc,
95 /*! \brief Do an update of the forces for dihedral potentials */
96 void do_dih_fup(int i,
108 const struct t_pbc* pbc,
114 /*! \brief Make a dihedral fall in the range (-pi,pi) */
115 void make_dp_periodic(real* dp);
117 /*! \brief Compute CMAP dihedral energies and forces */
118 real cmap_dihs(int nbonds,
119 const t_iatom forceatoms[],
120 const t_iparams forceparams[],
121 const gmx_cmap_t* cmap_grid,
125 const struct t_pbc* pbc,
126 real gmx_unused lambda,
127 real gmx_unused* dvdlambda,
128 const t_mdatoms gmx_unused* md,
129 t_fcdata gmx_unused* fcd,
130 int gmx_unused* global_atom_index);
132 /*! \brief For selecting which flavor of bonded kernel is used for simple bonded types */
133 enum class BondedKernelFlavor
135 ForcesSimdWhenAvailable, //!< Compute only forces, use SIMD when available; should not be used with perturbed parameters
136 ForcesNoSimd, //!< Compute only forces, do not use SIMD
137 ForcesAndVirialAndEnergy, //!< Compute forces, virial and energy (no SIMD)
138 ForcesAndEnergy, //!< Compute forces and energy (no SIMD)
139 Count //!< The number of flavors
142 //! Helper strings for human-readable messages
143 extern const gmx::EnumerationArray<BondedKernelFlavor, std::string, BondedKernelFlavor::Count> c_bondedKernelFlavorStrings;
145 /*! \brief Returns whether the energy should be computed */
146 static constexpr inline bool computeEnergy(const BondedKernelFlavor flavor)
148 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy
149 || flavor == BondedKernelFlavor::ForcesAndEnergy);
152 /*! \brief Returns whether the virial should be computed */
153 static constexpr inline bool computeVirial(const BondedKernelFlavor flavor)
155 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy);
158 /*! \brief Returns whether the energy and/or virial should be computed */
159 static constexpr inline bool computeEnergyOrVirial(const BondedKernelFlavor flavor)
161 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy
162 || flavor == BondedKernelFlavor::ForcesAndEnergy);
165 /*! \brief Calculates bonded interactions for simple bonded types
167 * Exits with an error when the bonded type is not simple
168 * All pointers should be non-null, except for pbc and g which can be nullptr.
169 * \returns the energy or 0 when \p bondedKernelFlavor did not request the energy.
171 real calculateSimpleBond(int ftype,
173 const t_iatom forceatoms[],
174 const t_iparams forceparams[],
178 const struct t_pbc* pbc,
183 int gmx_unused* global_atom_index,
184 BondedKernelFlavor bondedKernelFlavor);
186 //! Getter for finding the flop count for an \c ftype interaction.
187 int nrnbIndex(int ftype);