Lines Matching defs:interaction_const_t

107 struct interaction_const_t  struct
112     struct SoftCoreParameters
130     int                    vdwtype          = evdwCUT;
131     int                    vdw_modifier     = eintmodNONE;
132     double                 reppow           = 12;
133     real                   rvdw             = 1;
134     real                   rvdw_switch      = 0;
135     struct shift_consts_t  dispersion_shift = { 0, 0, 0 };
136     struct shift_consts_t  repulsion_shift  = { 0, 0, 0 };
137     struct switch_consts_t vdw_switch       = { 0, 0, 0 };
138     gmx_bool               useBuckingham    = false;
139     real                   buckinghamBMax   = 0;
142     int eeltype          = eelCUT;
143     int coulomb_modifier = eintmodNONE;
146     real rcoulomb        = 1;
147     real rcoulomb_switch = 0;
150     real ewaldcoeff_q    = 0;
151     real ewaldcoeff_lj   = 0;
152     int  ljpme_comb_rule = eljpmeGEOM; /* LJ combination rule for the LJ PME mesh part */
153     real sh_ewald        = 0;          /* -sh_ewald is added to the direct space potential */
154     real sh_lj_ewald     = 0;          /* sh_lj_ewald is added to the correction potential */
157     real epsilon_r = 1;
158     real epsfac    = 1;
161     real epsilon_rf = 1;
162     real k_rf       = 0;
163     real c_rf       = 0;
166     std::unique_ptr<EwaldCorrectionTables> coulombEwaldTables;
168     std::unique_ptr<EwaldCorrectionTables> vdwEwaldTables;
171     std::unique_ptr<SoftCoreParameters> softCoreParameters;