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38 #ifndef GMX_MDLIB_FORCEREC_H
39 #define GMX_MDLIB_FORCEREC_H
41 #include "gromacs/math/vec.h"
42 #include "gromacs/timing/wallcycle.h"
43 #include "gromacs/utility/arrayref.h"
50 struct gmx_localtop_t;
53 struct interaction_const_t;
55 enum class LongRangeVdW : int;
60 class PhysicalNodeCommunicator;
61 class SimulationWorkload;
64 /*! \brief Create nonbonded parameter lists
66 * \param[in] numAtomTypes The number of atom types
67 * \param[in] iparams The LJ parameters
68 * \param[in] useBuckinghamPotential Use Buckingham potential
70 std::vector<real> makeNonBondedParameterLists(int numAtomTypes,
71 gmx::ArrayRef<const t_iparams> iparams,
72 bool useBuckinghamPotential);
74 /*! \brief Calculate c6 parameters for grid correction
76 * \param[in] numAtomTypes The number of atom types
77 * \param[in] iparams The LJ parameters
78 * \param[in] ljpme_combination_rule How long range LJ is treated
80 std::vector<real> makeLJPmeC6GridCorrectionParameters(int numAtomTypes,
81 gmx::ArrayRef<const t_iparams> iparams,
82 LongRangeVdW ljpme_combination_rule);
84 /*! \brief Set the number of charge groups and atoms.
86 * The force calculation needs information on which atoms it
88 * \param[inout] fr The forcerec
89 * \param[in] natoms_force Number of atoms to compute force on
90 * \param[in] natoms_force_constr Number of atoms involved in constraints
91 * \param[in] natoms_f_novirsum Number of atoms for which
92 * force is to be compute but no virial
94 void forcerec_set_ranges(t_forcerec* fr, int natoms_force, int natoms_force_constr, int natoms_f_novirsum);
96 /*! \brief Initiate table constants
98 * Initializes the tables in the interaction constant data structure.
99 * \param[in] fp File for debugging output
100 * \param[in] ic Structure holding the table constant
101 * \param[in] rlist Length of the neighbour list
102 * \param[in] tableExtensionLength Length by which to extend the tables. Taken from the input record.
104 void init_interaction_const_tables(FILE* fp, interaction_const_t* ic, real rlist, real tableExtensionLength);
106 /*! \brief Initialize forcerec structure.
108 * \param[in] fplog File for printing
109 * \param[in] mdlog File for printing
110 * \param[out] forcerec The forcerec
111 * \param[in] simulationWork Simulation workload flags
112 * \param[in] inputrec Inputrec structure
113 * \param[in] mtop Molecular topology
114 * \param[in] commrec Communication structures
115 * \param[in] box Simulation box
116 * \param[in] tabfn Table potential file for non-bonded interactions
117 * \param[in] tabpfn Table potential file for pair interactions
118 * \param[in] tabbfnm Table potential files for bonded interactions
119 * \param[in] print_force Print forces for atoms with force >= print_force
121 void init_forcerec(FILE* fplog,
122 const gmx::MDLogger& mdlog,
123 const gmx::SimulationWorkload& simulationWork,
124 t_forcerec* forcerec,
125 const t_inputrec& inputrec,
126 const gmx_mtop_t& mtop,
127 const t_commrec* commrec,
131 gmx::ArrayRef<const std::string> tabbfnm,