teqp::association::Association Class Reference

#include <association.hpp>

Classes
struct	IndexMapper

Public Types
using	CompSite = std::tuple<std::size_t, std::string>
using	CompCIndex = std::tuple<std::size_t, std::size_t>

Public Member Functions
	Association (const Eigen::ArrayXd &b_m3mol, const Eigen::ArrayXd &beta, const Eigen::ArrayXd &epsilon_Jmol, const std::vector< std::vector< std::string > > &molecule_sites, const AssociationOptions &options)
	Association (const decltype(datasidecar)&data, const std::vector< std::vector< std::string > > &molecule_sites, const AssociationOptions &options)
template<typename TType, typename RhoType, typename MoleFracsType>
auto	get_Delta (const TType &T, const RhoType &rhomolar, const MoleFracsType &molefracs) const
template<typename TType, typename RhoType, typename MoleFracsType, typename XType>
auto	successive_substitution (const TType &T, const RhoType &rhomolar, const MoleFracsType &molefracs, const XType &X_init) const
template<typename TType, typename RhoType, typename MoleFracsType>
auto	alphar (const TType &T, const RhoType &rhomolar, const MoleFracsType &molefracs) const
	Calculate the contribution \(\alpha = a/(RT)\), where the Helmholtz energy \(a\) is on a molar basis, making \(\alpha\) dimensionless.
nlohmann::json	get_assoc_calcs (double T, double rhomolar, const Eigen::ArrayXd &mole_fractions) const
	Get things from the association calculations for debug purposes.

Static Public Member Functions
static Association	factory (const nlohmann::json &j)

Public Attributes
const AssociationOptions	options
const IndexMapper	mapper
const Eigen::ArrayXXi	D
const Delta_rules	m_Delta_rule
const std::variant< CanonicalData, DufalData >	datasidecar

Detailed Description

Definition at line 60 of file association.hpp.

Member Typedef Documentation

CompCIndex

using teqp::association::Association::CompCIndex = std::tuple<std::size_t, std::size_t>

Definition at line 63 of file association.hpp.

CompSite

using teqp::association::Association::CompSite = std::tuple<std::size_t, std::string>

Definition at line 62 of file association.hpp.

Constructor & Destructor Documentation

Association() [1/2]

teqp::association::Association::Association ( const Eigen::ArrayXd & b_m3mol, const Eigen::ArrayXd & beta, const Eigen::ArrayXd & epsilon_Jmol, const std::vector< std::vector< std::string > > & molecule_sites, const AssociationOptions & options )

inline

Definition at line 177 of file association.hpp.

Association() [2/2]

teqp::association::Association::Association ( const decltype(datasidecar)& data, const std::vector< std::vector< std::string > > & molecule_sites, const AssociationOptions & options )

inline

Definition at line 182 of file association.hpp.

Member Function Documentation

alphar()

template<typename TType, typename RhoType, typename MoleFracsType>

auto teqp::association::Association::alphar ( const TType & T, const RhoType & rhomolar, const MoleFracsType & molefracs ) const

inline

Calculate the contribution \(\alpha = a/(RT)\), where the Helmholtz energy \(a\) is on a molar basis, making \(\alpha\) dimensionless.

Definition at line 438 of file association.hpp.

factory()

Association teqp::association::Association::factory ( const nlohmann::json & j )

inlinestatic

Definition at line 184 of file association.hpp.

get_assoc_calcs()

nlohmann::json teqp::association::Association::get_assoc_calcs ( double T, double rhomolar, const Eigen::ArrayXd & mole_fractions ) const

inline

Get things from the association calculations for debug purposes.

Definition at line 473 of file association.hpp.

get_Delta()

template<typename TType, typename RhoType, typename MoleFracsType>

auto teqp::association::Association::get_Delta ( const TType & T, const RhoType & rhomolar, const MoleFracsType & molefracs ) const

inline

Build the Delta matrix, where entries are given by

\[ \Delta_{IJ} = ... \]

A helper function for the I integral representation of Dufal (http://dx.doi.org/10.1080/00268976.2015.1029027)

Definition at line 275 of file association.hpp.

successive_substitution()

template<typename TType, typename RhoType, typename MoleFracsType, typename XType>

auto teqp::association::Association::successive_substitution ( const TType & T, const RhoType & rhomolar, const MoleFracsType & molefracs, const XType & X_init ) const

inline

Definition at line 370 of file association.hpp.

Member Data Documentation

D

const Eigen::ArrayXXi teqp::association::Association::D

Definition at line 173 of file association.hpp.

datasidecar

const std::variant<CanonicalData, DufalData> teqp::association::Association::datasidecar

Definition at line 175 of file association.hpp.

m_Delta_rule

const Delta_rules teqp::association::Association::m_Delta_rule

Definition at line 174 of file association.hpp.

mapper

const IndexMapper teqp::association::Association::mapper

Definition at line 172 of file association.hpp.

options

const AssociationOptions teqp::association::Association::options

Definition at line 171 of file association.hpp.

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

• include/teqp/models/association/association.hpp