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36 #ifndef GMX_TABLES_FORCETABLE_H
37 #define GMX_TABLES_FORCETABLE_H
39 /*! \libinternal \file
41 * Old routines for table generation (will eventually be replaced)
44 * \author Erik Lindahl <erik.lindahl@gmail.com>
45 * \ingroup module_tables
52 #include "gromacs/utility/real.h"
54 struct EwaldCorrectionTables;
56 struct interaction_const_t;
59 /*! \brief Flag to select user tables for make_tables */
60 #define GMX_MAKETABLES_FORCEUSER (1 << 0)
61 /*! \brief Flag to only make 1,4 pair tables for make_tables */
62 #define GMX_MAKETABLES_14ONLY (1 << 1)
64 /*! \brief Enumerated type to describe the interaction types in a table */
68 etiLJ6, //!< Dispersion
69 etiLJ12, //!< Repulsion
70 etiNR //!< Total number of interaction types
73 /*! \brief Function pointer to calculate the grid contribution for coulomb/LJ
75 * Used to tell table_spline3_fill_ewald_lr whether it
76 * should calculate the grid contribution for electrostatics or LJ.
78 typedef double (*real_space_grid_contribution_computer)(double, double);
81 /*! \brief Construct tables with the Ewald long-range force interaction
83 * Creates and fills tables of numPoints points with the spacing
84 * set to 1/tableScaling with the Ewald long-range (mesh) force.
85 * There are three separate tables with format F, V, FDV0.
86 * This function interpolates the Ewald mesh potential contribution
87 * with coefficient beta using a quadratic spline.
88 * The force is then be interpolated linearly.
90 * \param numPoints Number of points in the tables
91 * \param tableScaling 1/spacing, units 1/nm
92 * \param beta Ewald splitting parameter, units 1/nm
93 * \param v_lr Pointer to function calculating real-space grid contribution
94 * \returns a set of Ewald correction tables
96 EwaldCorrectionTables generateEwaldCorrectionTables(int numPoints,
99 real_space_grid_contribution_computer v_lr);
101 /*! \brief Compute scaling for the Ewald quadratic spline tables.
103 * \param ic Pointer to interaction constant structure
104 * \param generateCoulombTables Take the spacing for Coulomb Ewald corrections into account
105 * \param generateVdwTables Take the spacing for Van der Waals Ewald corrections into account
106 * \return The scaling factor in units 1/nm
108 real ewald_spline3_table_scale(const interaction_const_t& ic, bool generateCoulombTables, bool generateVdwTables);
110 /*! \brief Return the real space grid contribution for Ewald
112 * \param beta Ewald splitting parameter
113 * \param r Distance for which to calculate the real-space contrib
114 * \return Real space grid contribution for Ewald electrostatics
116 double v_q_ewald_lr(double beta, double r);
118 /*! \brief Return the real space grid contribution for LJ-Ewald
120 * \param beta Ewald splitting parameter
121 * \param r Distance for which to calculate the real-space contrib
122 * \return Real space grid contribution for Ewald Lennard-Jones interaction
124 double v_lj_ewald_lr(double beta, double r);
126 /*! \brief Return tables for inner loops.
128 * \param fp Log file pointer
129 * \param ic Non-bonded interaction constants
130 * \param fn File name from which to read user tables
131 * \param rtab Largest interaction distance to tabulate
132 * \param flags Flags to select table settings
134 * \return Pointer to inner loop table structure
136 std::unique_ptr<t_forcetable>
137 make_tables(FILE* fp, const interaction_const_t* ic, const char* fn, real rtab, int flags);
139 /*! \brief Return a table for bonded interactions,
141 * \param fplog Pointer to log file
142 * \param fn File name
143 * \param angle Type of angle: bonds 0, angles 1, dihedrals 2
144 * \return New bonded table datatype
146 bondedtable_t make_bonded_table(FILE* fplog, const char* fn, int angle);
148 /*! \brief Construct and return tabulated dispersion and repulsion interactions
150 * This table can be used to compute long-range dispersion corrections.
151 * Returns pointer owning nothing when tabfn=nullptr.
153 std::unique_ptr<t_forcetable>
154 makeDispersionCorrectionTable(FILE* fp, const interaction_const_t* ic, real rtab, const char* tabfn);
156 #endif /* GMX_TABLES_FORCETABLE_H */