IA_parameters Struct Reference

Parameters for non-bonded interactions. More...

#include <nonbonded_interaction_data.hpp>

Collaboration diagram for IA_parameters:

Public Attributes
double	max_cut = inactive_cutoff
	maximal cutoff for this pair of particle types.
unsigned	active_pair_mask = 0u
	Bitmask of pair potentials active for this type pair.
LJ_Parameters	lj
WCA_Parameters	wca
LJGen_Parameters	ljgen
SmoothStep_Parameters	smooth_step
Hertzian_Parameters	hertzian
Gaussian_Parameters	gaussian
BMHTF_Parameters	bmhtf
Morse_Parameters	morse
Buckingham_Parameters	buckingham
SoftSphere_Parameters	soft_sphere
Hat_Parameters	hat
LJcos_Parameters	ljcos
LJcos2_Parameters	ljcos2
GayBerne_Parameters	gay_berne
TabulatedPotential	tab
DPD_Parameters	dpd
Thole_Parameters	thole

Detailed Description

Parameters for non-bonded interactions.

Definition at line 310 of file nonbonded_interaction_data.hpp.

Member Data Documentation

active_pair_mask

unsigned IA_parameters::active_pair_mask = 0u

Bitmask of pair potentials active for this type pair.

See PairPotential. Derived, do not set directly.

Definition at line 320 of file nonbonded_interaction_data.hpp.

Referenced by calc_central_radial_energy(), calc_central_radial_force(), dpd_active(), and gay_berne_configured().

bmhtf

BMHTF_Parameters IA_parameters::bmhtf

Definition at line 347 of file nonbonded_interaction_data.hpp.

Referenced by BMHTF_pair_energy(), BMHTF_pair_force_factor(), ScriptInterface::Interactions::InteractionBMHTF::get_ptr_offset(), and recalc_maximal_cutoff().

buckingham

Buckingham_Parameters IA_parameters::buckingham

Definition at line 355 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), ScriptInterface::Interactions::InteractionBuckingham::get_ptr_offset(), and recalc_maximal_cutoff().

dpd

DPD_Parameters IA_parameters::dpd

Definition at line 383 of file nonbonded_interaction_data.hpp.

Referenced by dpd_pair_force(), ScriptInterface::Interactions::InteractionDPD::get_ptr_offset(), and recalc_maximal_cutoff().

gaussian

Gaussian_Parameters IA_parameters::gaussian

Definition at line 343 of file nonbonded_interaction_data.hpp.

Referenced by gaussian_pair_energy(), gaussian_pair_force_factor(), ScriptInterface::Interactions::InteractionGaussian::get_ptr_offset(), and recalc_maximal_cutoff().

gay_berne

GayBerne_Parameters IA_parameters::gay_berne

Definition at line 375 of file nonbonded_interaction_data.hpp.

Referenced by gay_berne_active(), gb_pair_energy(), gb_pair_force(), ScriptInterface::Interactions::InteractionGayBerne::get_ptr_offset(), and recalc_maximal_cutoff().

hat

Hat_Parameters IA_parameters::hat

Definition at line 363 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionHat::get_ptr_offset(), hat_pair_energy(), hat_pair_force_factor(), and recalc_maximal_cutoff().

hertzian

Hertzian_Parameters IA_parameters::hertzian

Definition at line 339 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionHertzian::get_ptr_offset(), hertzian_pair_energy(), hertzian_pair_force_factor(), and recalc_maximal_cutoff().

lj

LJ_Parameters IA_parameters::lj

Definition at line 323 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJ::get_ptr_offset(), lj_pair_energy(), lj_pair_force_factor(), and recalc_maximal_cutoff().

ljcos

LJcos_Parameters IA_parameters::ljcos

Definition at line 367 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJcos::get_ptr_offset(), ljcos_pair_energy(), ljcos_pair_force_factor(), and recalc_maximal_cutoff().

ljcos2

LJcos2_Parameters IA_parameters::ljcos2

Definition at line 371 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJcos2::get_ptr_offset(), ljcos2_pair_energy(), ljcos2_pair_force_factor(), and recalc_maximal_cutoff().

ljgen

LJGen_Parameters IA_parameters::ljgen

Definition at line 331 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJGen::get_ptr_offset(), ljgen_pair_energy(), ljgen_pair_force_factor(), and recalc_maximal_cutoff().

max_cut

double IA_parameters::max_cut = inactive_cutoff

maximal cutoff for this pair of particle types.

This contains contributions from the short-ranged interactions, plus any cutoffs from global interactions like electrostatics.

Definition at line 315 of file nonbonded_interaction_data.hpp.

Referenced by Constraints::is_active().

morse

Morse_Parameters IA_parameters::morse

Definition at line 351 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionMorse::get_ptr_offset(), morse_pair_energy(), morse_pair_force_factor(), and recalc_maximal_cutoff().

smooth_step

SmoothStep_Parameters IA_parameters::smooth_step

Definition at line 335 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionSmoothStep::get_ptr_offset(), recalc_maximal_cutoff(), SmSt_pair_energy(), and SmSt_pair_force_factor().

soft_sphere

SoftSphere_Parameters IA_parameters::soft_sphere

Definition at line 359 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionSoftSphere::get_ptr_offset(), recalc_maximal_cutoff(), soft_pair_energy(), and soft_pair_force_factor().

tab

TabulatedPotential IA_parameters::tab

Definition at line 379 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionTabulated::get_ptr_offset(), recalc_maximal_cutoff(), tabulated_pair_energy(), and tabulated_pair_force_factor().

thole

Thole_Parameters IA_parameters::thole

Definition at line 387 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionThole::get_ptr_offset(), recalc_maximal_cutoff(), thole_active(), thole_pair_energy(), and thole_pair_force().

wca

WCA_Parameters IA_parameters::wca

Definition at line 327 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionWCA::get_ptr_offset(), recalc_maximal_cutoff(), wca_pair_energy(), and wca_pair_force_factor().

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

• nonbonded_interaction_data.hpp