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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/mdtypes/fcdata.h"
53 #include "gromacs/mdtypes/forcerec.h"
54 #include "gromacs/mdtypes/interaction_const.h"
55 #include "gromacs/utility/real.h"
57 /*! \brief Flag to select user tables for make_tables */
58 #define GMX_MAKETABLES_FORCEUSER (1 << 0)
59 /*! \brief Flag to only make 1,4 pair tables for make_tables */
60 #define GMX_MAKETABLES_14ONLY (1 << 1)
62 /*! \brief Enumerated type to describe the interaction types in a table */
66 etiLJ6, //!< Dispersion
67 etiLJ12, //!< Repulsion
68 etiNR //!< Total number of interaction types
71 /*! \brief Function pointer to calculate the grid contribution for coulomb/LJ
73 * Used to tell table_spline3_fill_ewald_lr whether it
74 * should calculate the grid contribution for electrostatics or LJ.
76 typedef double (*real_space_grid_contribution_computer)(double, double);
79 /*! \brief Construct tables with the Ewald long-range force interaction
81 * Creates and fills tables of numPoints points with the spacing
82 * set to 1/tableScaling with the Ewald long-range (mesh) force.
83 * There are three separate tables with format F, V, FDV0.
84 * This function interpolates the Ewald mesh potential contribution
85 * with coefficient beta using a quadratic spline.
86 * The force is then be interpolated linearly.
88 * \param numPoints Number of points in the tables
89 * \param tableScaling 1/spacing, units 1/nm
90 * \param beta Ewald splitting parameter, units 1/nm
91 * \param v_lr Pointer to function calculating real-space grid contribution
92 * \returns a set of Ewald correction tables
94 EwaldCorrectionTables generateEwaldCorrectionTables(int numPoints,
97 real_space_grid_contribution_computer v_lr);
99 /*! \brief Compute scaling for the Ewald quadratic spline tables.
101 * \param ic Pointer to interaction constant structure
102 * \param generateCoulombTables Take the spacing for Coulomb Ewald corrections into account
103 * \param generateVdwTables Take the spacing for Van der Waals Ewald corrections into account
104 * \return The scaling factor in units 1/nm
106 real ewald_spline3_table_scale(const interaction_const_t& ic, bool generateCoulombTables, bool generateVdwTables);
108 /*! \brief Return the real space grid contribution for Ewald
110 * \param beta Ewald splitting parameter
111 * \param r Distance for which to calculate the real-space contrib
112 * \return Real space grid contribution for Ewald electrostatics
114 double v_q_ewald_lr(double beta, double r);
116 /*! \brief Return the real space grid contribution for LJ-Ewald
118 * \param beta Ewald splitting parameter
119 * \param r Distance for which to calculate the real-space contrib
120 * \return Real space grid contribution for Ewald Lennard-Jones interaction
122 double v_lj_ewald_lr(double beta, double r);
124 /*! \brief Return tables for inner loops.
126 * \param fp Log file pointer
127 * \param ic Non-bonded interaction constants
128 * \param fn File name from which to read user tables
129 * \param rtab Largest interaction distance to tabulate
130 * \param flags Flags to select table settings
132 * \return Pointer to inner loop table structure
134 t_forcetable* make_tables(FILE* fp, const interaction_const_t* ic, const char* fn, real rtab, int flags);
136 /*! \brief Return a table for bonded interactions,
138 * \param fplog Pointer to log file
139 * \param fn File name
140 * \param angle Type of angle: bonds 0, angles 1, dihedrals 2
141 * \return New bonded table datatype
143 bondedtable_t make_bonded_table(FILE* fplog, const char* fn, int angle);
145 /*! \brief Construct and return tabulated dispersion and repulsion interactions
147 * This table can be used to compute long-range dispersion corrections.
148 * Returns pointer owning nothing when tabfn=nullptr.
150 std::unique_ptr<t_forcetable>
151 makeDispersionCorrectionTable(FILE* fp, const interaction_const_t* ic, real rtab, const char* tabfn);
153 #endif /* GMX_TABLES_FORCETABLE_H */