/usr/include/gromacs/legacyheaders/types/interaction

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#ifndef GMX_LEGACYHEADERS_INTERACTION_CONST_H
#define GMX_LEGACYHEADERS_INTERACTION_CONST_H

#include "gromacs/utility/real.h"

#ifdef __cplusplus
extern "C" {
#endif

/* Used with force switching or a constant potential shift:
 * rsw       = max(r - r_switch, 0)
 * force/p   = r^-(p+1) + c2*rsw^2 + c3*rsw^3
 * potential = r^-p + c2/3*rsw^3 + c3/4*rsw^4 + cpot
 * With a constant potential shift c2 and c3 are both 0.
 */
typedef struct {
    real c2;
    real c3;
    real cpot;
} shift_consts_t;

/* Used with potential switching:
 * rsw        = max(r - r_switch, 0)
 * sw         = 1 + c3*rsw^3 + c4*rsw^4 + c5*rsw^5
 * dsw        = 3*c3*rsw^2 + 4*c4*rsw^3 + 5*c5*rsw^4
 * force      = force*dsw - potential*sw
 * potential *= sw
 */
typedef struct {
    real c3;
    real c4;
    real c5;
} switch_consts_t;

typedef struct {
    int             cutoff_scheme;

    /* VdW */
    int             vdwtype;
    int             vdw_modifier;
    real            rvdw;
    real            rvdw_switch;
    shift_consts_t  dispersion_shift;
    shift_consts_t  repulsion_shift;
    switch_consts_t vdw_switch;
    /* TODO: remove this variable, used for not modyfing the group kernels,
     * it is equal to -dispersion_shift->cpot
     */
    real sh_invrc6;

    /* type of electrostatics (defined in enums.h) */
    int  eeltype;
    int  coulomb_modifier;

    /* Coulomb */
    real rcoulomb;

    /* Cut-off */
    real rlist;
    real rlistlong;

    /* PME/Ewald */
    real ewaldcoeff_q;
    real ewaldcoeff_lj;
    int  ljpme_comb_rule; /* LJ combination rule for the LJ PME mesh part */
    real sh_ewald;        /* -sh_ewald is added to the direct space potential */
    real sh_lj_ewald;     /* sh_lj_ewald is added to the correction potential */

    /* Dielectric constant resp. multiplication factor for charges */
    real epsilon_r;
    real epsfac;

    /* Constants for reaction-field or plain cut-off */
    real epsilon_rf;
    real k_rf;
    real c_rf;

    /* Force/energy interpolation tables, linear in force, quadratic in V */
    real  tabq_scale;
    int   tabq_size;
    /* Coulomb force table, size of array is tabq_size (when used) */
    real *tabq_coul_F;
    /* Coulomb energy table, size of array is tabq_size (when used) */
    real *tabq_coul_V;
    /* Coulomb force+energy table, size of array is tabq_size*4,
       entry quadruplets are: F[i], F[i+1]-F[i], V[i], 0,
       this is used with single precision x86 SIMD for aligned loads */
    real *tabq_coul_FDV0;

    /* Vdw force table for LJ-PME, size of array is tabq_size (when used) */
    real *tabq_vdw_F;
    /* Vdw energy table for LJ-PME, size of array is tabq_size (when used) */
    real *tabq_vdw_V;
    /* Vdw force+energy table for LJ-PME, size of array is tabq_size*4, entry
       quadruplets are: F[i], F[i+1]-F[i], V[i], 0, this is used with
       single precision x86 SIMD for aligned loads */
    real *tabq_vdw_FDV0;

} interaction_const_t;

#ifdef __cplusplus
}
#endif

#endif
libgromacs-dev 5.1.2-1ubuntu1 / usr / include / gromacs / legacyheaders / types / interaction_const.h
