96 void init() { recalc_boxl_parameters(); }
99 sanity_checks_periodicity();
100 sanity_checks_cell_structure();
107 double far_switch_radius_sq;
118 static constexpr auto MAXIMAL_B_CUT = 30;
120 std::array<double, MAXIMAL_B_CUT> bessel_radii;
122 std::vector<std::vector<double>> modPsi;
125 void create_mod_psi_up_to(
int new_n);
126 void determine_bessel_radii();
127 void prepare_polygamma_series();
128 void recalc_boxl_parameters();
129 void sanity_checks_periodicity()
const;
130 void sanity_checks_cell_structure()
const;
Vector implementation and trait types for boost qvm interoperability.
double prefactor
Electrostatics prefactor.
void sanity_checks_charge_neutrality() const
This file contains the defaults for ESPResSo.
Parameters for the MMM1D electrostatic interaction.
void on_node_grid_change() const
void sanity_checks() const
double far_switch_radius
Far switch radius.
Utils::Vector3d pair_force(double q1q2, Utils::Vector3d const &d, double dist) const
Compute the pair force.
void on_periodicity_change() const
double pair_energy(double q1q2, Utils::Vector3d const &d, double dist) const
Compute the pair energy.
void init()
Recalculate all derived parameters.
double maxPWerror
Maximal allowed pairwise error for the potential and force.
void on_cell_structure_change()
void on_boxl_change()
Recalculate all box-length-dependent parameters.