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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;
54 struct gmx_ffparams_t;
59 class PhysicalNodeCommunicator;
62 /*! \brief Create nonbonded parameter lists
64 * \param[in] forceFieldParams The forcefield parameters
65 * \param[in] useBuckinghamPotential Use Buckingham potential
67 std::vector<real> makeNonBondedParameterLists(const gmx_ffparams_t& forceFieldParams,
68 bool useBuckinghamPotential);
70 /*! \brief Calculate c6 parameters for grid correction
72 * \param[in] forceFieldParams The forcefield parameters
73 * \param[in] forceRec The forcerec
75 std::vector<real> makeLJPmeC6GridCorrectionParameters(const gmx_ffparams_t& forceFieldParams,
76 const t_forcerec& forceRec);
78 /*! \brief Set the number of charge groups and atoms.
80 * The force calculation needs information on which atoms it
82 * \param[inout] fr The forcerec
83 * \param[in] natoms_force Number of atoms to compute force on
84 * \param[in] natoms_force_constr Number of atoms involved in constraints
85 * \param[in] natoms_f_novirsum Number of atoms for which
86 * force is to be compute but no virial
88 void forcerec_set_ranges(t_forcerec* fr, int natoms_force, int natoms_force_constr, int natoms_f_novirsum);
90 /*! \brief Initiate table constants
92 * Initializes the tables in the interaction constant data structure.
93 * \param[in] fp File for debugging output
94 * \param[in] ic Structure holding the table constant
95 * \param[in] rlist Length of the neighbour list
96 * \param[in] tableExtensionLength Length by which to extend the tables. Taken from the input record.
98 void init_interaction_const_tables(FILE* fp, interaction_const_t* ic, real rlist, real tableExtensionLength);
100 /*! \brief Initialize forcerec structure.
102 * \param[in] fplog File for printing
103 * \param[in] mdlog File for printing
104 * \param[out] fr The forcerec
105 * \param[in] ir Inputrec structure
106 * \param[in] mtop Molecular topology
107 * \param[in] cr Communication structures
108 * \param[in] box Simulation box
109 * \param[in] tabfn Table potential file for non-bonded interactions
110 * \param[in] tabpfn Table potential file for pair interactions
111 * \param[in] tabbfnm Table potential files for bonded interactions
112 * \param[in] print_force Print forces for atoms with force >= print_force
114 void init_forcerec(FILE* fplog,
115 const gmx::MDLogger& mdlog,
117 const t_inputrec& ir,
118 const gmx_mtop_t& mtop,
123 gmx::ArrayRef<const std::string> tabbfnm,