#include <association.hpp>

Public Attributes
std::map< std::string, std::vector< std::string > >	interaction_partners

std::vector< std::string >	site_order

association::radial_dists	radial_dist

association::Delta_rules	Delta_rule = association::Delta_rules::CR1

std::vector< bool >	self_association_mask

bool	allow_explicit_fractions =true

double	alpha = 0.5

double	rtol = 1e-12

double	atol = 1e-12

int	max_iters = 100

Detailed Description

Definition at line 28 of file association.hpp.

Member Data Documentation

◆ allow_explicit_fractions

bool teqp::association::AssociationOptions::allow_explicit_fractions =true

Definition at line 34 of file association.hpp.

◆ alpha

double teqp::association::AssociationOptions::alpha = 0.5

Definition at line 35 of file association.hpp.

◆ atol

double teqp::association::AssociationOptions::atol = 1e-12

Definition at line 36 of file association.hpp.

◆ Delta_rule

association::Delta_rules teqp::association::AssociationOptions::Delta_rule = association::Delta_rules::CR1

Definition at line 32 of file association.hpp.

◆ interaction_partners

std::map<std::string, std::vector<std::string> > teqp::association::AssociationOptions::interaction_partners

Definition at line 29 of file association.hpp.

◆ max_iters

int teqp::association::AssociationOptions::max_iters = 100

Definition at line 37 of file association.hpp.

◆ radial_dist

association::radial_dists teqp::association::AssociationOptions::radial_dist

Definition at line 31 of file association.hpp.

◆ rtol

double teqp::association::AssociationOptions::rtol = 1e-12

Definition at line 36 of file association.hpp.

◆ self_association_mask

std::vector<bool> teqp::association::AssociationOptions::self_association_mask

Definition at line 33 of file association.hpp.

◆ site_order

std::vector<std::string> teqp::association::AssociationOptions::site_order

Definition at line 30 of file association.hpp.

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

include/teqp/models/association/association.hpp

Public Attributes