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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"
67 template<typename EnumType, typename DataType, EnumType ArraySize>
68 struct EnumerationArray;
71 /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */
72 real bond_angle(const rvec xi,
75 const struct t_pbc* pbc,
82 /*! \brief Calculate dihedral-angle. No PBC is taken into account (use mol-shift) */
83 real dih_angle(const rvec xi,
87 const struct t_pbc* pbc,
97 /*! \brief Do an update of the forces for dihedral potentials */
98 void do_dih_fup(int i,
110 const struct t_pbc* pbc,
116 /*! \brief Make a dihedral fall in the range (-pi,pi) */
117 void make_dp_periodic(real* dp);
119 /*! \brief Compute CMAP dihedral energies and forces */
120 real cmap_dihs(int nbonds,
121 const t_iatom forceatoms[],
122 const t_iparams forceparams[],
123 const gmx_cmap_t* cmap_grid,
127 const struct t_pbc* pbc,
128 real gmx_unused lambda,
129 real gmx_unused* dvdlambda,
130 const t_mdatoms gmx_unused* md,
131 t_fcdata gmx_unused* fcd,
132 t_disresdata gmx_unused* disresdata,
133 t_oriresdata gmx_unused* oriresdata,
134 int gmx_unused* global_atom_index);
136 /*! \brief For selecting which flavor of bonded kernel is used for simple bonded types */
137 enum class BondedKernelFlavor
139 ForcesSimdWhenAvailable, //!< Compute only forces, use SIMD when available; should not be used with perturbed parameters
140 ForcesNoSimd, //!< Compute only forces, do not use SIMD
141 ForcesAndVirialAndEnergy, //!< Compute forces, virial and energy (no SIMD)
142 ForcesAndEnergy, //!< Compute forces and energy (no SIMD)
143 Count //!< The number of flavors
146 //! Helper strings for human-readable messages
147 extern const gmx::EnumerationArray<BondedKernelFlavor, std::string, BondedKernelFlavor::Count> c_bondedKernelFlavorStrings;
149 /*! \brief Returns whether the energy should be computed */
150 static constexpr inline bool computeEnergy(const BondedKernelFlavor flavor)
152 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy
153 || flavor == BondedKernelFlavor::ForcesAndEnergy);
156 /*! \brief Returns whether the virial should be computed */
157 static constexpr inline bool computeVirial(const BondedKernelFlavor flavor)
159 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy);
162 /*! \brief Returns whether the energy and/or virial should be computed */
163 static constexpr inline bool computeEnergyOrVirial(const BondedKernelFlavor flavor)
165 return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy
166 || flavor == BondedKernelFlavor::ForcesAndEnergy);
169 /*! \brief Calculates bonded interactions for simple bonded types
171 * Exits with an error when the bonded type is not simple
172 * All pointers should be non-null, except for pbc and g which can be nullptr.
173 * \returns the energy or 0 when \p bondedKernelFlavor did not request the energy.
175 real calculateSimpleBond(int ftype,
177 const t_iatom forceatoms[],
178 const t_iparams forceparams[],
182 const struct t_pbc* pbc,
187 t_disresdata* disresdata,
188 t_oriresdata* oriresdata,
189 int gmx_unused* global_atom_index,
190 BondedKernelFlavor bondedKernelFlavor);
192 //! Getter for finding the flop count for an \c ftype interaction.
193 int nrnbIndex(int ftype);