P3MParameters Struct Reference

Structure to hold P3M parameters and some dependent variables. More...

#include <common.hpp>

Public Member Functions
	P3MParameters (bool tuning, double epsilon, double r_cut, Utils::Vector3i const &mesh, Utils::Vector3d const &mesh_off, int cao, double alpha, double accuracy)
void	recalc_a_ai_cao_cut (Utils::Vector3d const &box_l)
	Recalculate quantities derived from the mesh and box length: a, ai and cao_cut.
auto	calc_grid_pos (Utils::Vector3d const &pos) const
	Convert spatial position to grid position.

Public Attributes
bool	tuning
	tuning or production?
double	alpha_L
	Ewald splitting parameter (0.
double	r_cut_iL
	cutoff radius for real space electrostatics (>0), rescaled to r_cut_iL = r_cut * box_l_i.
Utils::Vector3i	mesh = {}
	number of mesh points per coordinate direction (>0).
Utils::Vector3d	mesh_off
	offset of the first mesh point (lower left corner) from the coordinate origin ([0,1[).
int	cao
	charge assignment order ([0,7]).
double	accuracy
	accuracy of the actual parameter set.
double	epsilon
	epsilon of the "surrounding dielectric".
Utils::Vector3d	cao_cut
	cutoff for charge assignment.
Utils::Vector3d	a
	mesh constant.
Utils::Vector3d	ai
	inverse mesh constant.
double	alpha
	unscaled alpha_L for use with fast inline functions only
double	r_cut
	unscaled r_cut_iL for use with fast inline functions only
int	cao3
	number of points unto which a single charge is interpolated, i.e.

Detailed Description

Structure to hold P3M parameters and some dependent variables.

Definition at line 59 of file p3m/common.hpp.

Constructor & Destructor Documentation

P3MParameters()

P3MParameters::P3MParameters ( bool  tuning, double  epsilon, double  r_cut, Utils::Vector3i const &  mesh, Utils::Vector3d const &  mesh_off, int  cao, double  alpha, double  accuracy  )

inline

Definition at line 96 of file p3m/common.hpp.

References accuracy, alpha, Utils::Vector< T, N >::broadcast(), cao, epsilon, mesh, mesh_off, P3M_MESHOFF, r_cut, and tuning.

Member Function Documentation

calc_grid_pos()

auto P3MParameters::calc_grid_pos ( Utils::Vector3d const &  pos ) const

inline

Convert spatial position to grid position.

To get the grid index, round the result to the nearest integer.

Definition at line 169 of file p3m/common.hpp.

References ai, Utils::hadamard_product(), and mesh_off.

recalc_a_ai_cao_cut()

void P3MParameters::recalc_a_ai_cao_cut ( Utils::Vector3d const &  box_l )

inline

Recalculate quantities derived from the mesh and box length: a, ai and cao_cut.

Definition at line 159 of file p3m/common.hpp.

References a, ai, Utils::Vector< T, N >::broadcast(), cao, cao_cut, Utils::hadamard_division(), and mesh.

Referenced by DipolarP3MImpl< FloatType, Architecture >::scaleby_box_l().

Member Data Documentation

a

Utils::Vector3d P3MParameters::a

mesh constant.

Definition at line 83 of file p3m/common.hpp.

Referenced by recalc_a_ai_cao_cut().

accuracy

double P3MParameters::accuracy

accuracy of the actual parameter set.

Definition at line 76 of file p3m/common.hpp.

Referenced by CoulombTuningAlgorithm< FloatType, Architecture >::calculate_accuracy(), DipolarTuningAlgorithm< FloatType, Architecture >::calculate_accuracy(), TuningAlgorithm::get_mc_time(), P3MParameters(), DipolarP3M::pair_energy(), DipolarP3M::pair_force(), CoulombTuningAlgorithm< FloatType, Architecture >::setup_logger(), DipolarTuningAlgorithm< FloatType, Architecture >::setup_logger(), and TuningAlgorithm::tune().

ai

Utils::Vector3d P3MParameters::ai

inverse mesh constant.

Definition at line 85 of file p3m/common.hpp.

Referenced by calc_grid_pos(), and recalc_a_ai_cao_cut().

alpha

double P3MParameters::alpha

unscaled alpha_L for use with fast inline functions only

Definition at line 88 of file p3m/common.hpp.

Referenced by P3MParameters(), CoulombP3M::pair_energy(), DipolarP3M::pair_energy(), CoulombP3M::pair_force(), DipolarP3M::pair_force(), DipolarP3MImpl< FloatType, Architecture >::scaleby_box_l(), and DipolarP3MImpl< FloatType, Architecture >::tune().

alpha_L

double P3MParameters::alpha_L

Ewald splitting parameter (0.

Definition at line 64 of file p3m/common.hpp.

Referenced by DipolarP3MImpl< FloatType, Architecture >::calc_energy_correction(), DipolarP3MImpl< FloatType, Architecture >::scaleby_box_l(), and DipolarP3MImpl< FloatType, Architecture >::tune().

cao

int P3MParameters::cao

charge assignment order ([0,7]).

Definition at line 74 of file p3m/common.hpp.

Referenced by TuningAlgorithm::determine_cao_limits(), P3MParameters(), and recalc_a_ai_cao_cut().

cao3

int P3MParameters::cao3

number of points unto which a single charge is interpolated, i.e.

cao cubed

Definition at line 94 of file p3m/common.hpp.

cao_cut

Utils::Vector3d P3MParameters::cao_cut

cutoff for charge assignment.

Definition at line 81 of file p3m/common.hpp.

Referenced by recalc_a_ai_cao_cut(), CoulombP3M::sanity_checks_boxl(), and DipolarP3M::sanity_checks_boxl().

epsilon

double P3MParameters::epsilon

epsilon of the "surrounding dielectric".

Definition at line 79 of file p3m/common.hpp.

Referenced by P3MParameters(), and CoulombP3M::sanity_checks_boxl().

mesh

Utils::Vector3i P3MParameters::mesh = {}

number of mesh points per coordinate direction (>0).

Definition at line 69 of file p3m/common.hpp.

Referenced by p3m_data_struct< FloatType >::calc_differential_operator(), CoulombTuningAlgorithm< FloatType, Architecture >::determine_mesh_limits(), DipolarTuningAlgorithm< FloatType, Architecture >::determine_mesh_limits(), CoulombTuningAlgorithm< FloatType, Architecture >::get_time(), P3MParameters(), recalc_a_ai_cao_cut(), and CoulombP3M::sanity_checks_boxl().

mesh_off

Utils::Vector3d P3MParameters::mesh_off

offset of the first mesh point (lower left corner) from the coordinate origin ([0,1[).

Definition at line 72 of file p3m/common.hpp.

Referenced by calc_grid_pos(), and P3MParameters().

r_cut

double P3MParameters::r_cut

unscaled r_cut_iL for use with fast inline functions only

Definition at line 91 of file p3m/common.hpp.

Referenced by P3MParameters(), CoulombP3M::pair_energy(), DipolarP3M::pair_energy(), CoulombP3M::pair_force(), DipolarP3M::pair_force(), DipolarP3MImpl< FloatType, Architecture >::scaleby_box_l(), and DipolarP3MImpl< FloatType, Architecture >::tune().

r_cut_iL

double P3MParameters::r_cut_iL

cutoff radius for real space electrostatics (>0), rescaled to r_cut_iL = r_cut * box_l_i.

Definition at line 67 of file p3m/common.hpp.

Referenced by TuningAlgorithm::determine_r_cut_limits(), DipolarP3MImpl< FloatType, Architecture >::scaleby_box_l(), and DipolarP3MImpl< FloatType, Architecture >::tune().

tuning

bool P3MParameters::tuning

tuning or production?

Definition at line 61 of file p3m/common.hpp.

Referenced by P3MParameters(), TuningAlgorithm::tune(), and DipolarP3MImpl< FloatType, Architecture >::tune().

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The documentation for this struct was generated from the following file:

• p3m/common.hpp