Namespaces
namespace	activity

namespace	algorithms

namespace	ancillaries

namespace	association

namespace	constants

namespace	CPA

namespace	cppinterface

namespace	CubicSuperAncillary

namespace	ECSHuberEly

namespace	exp6

namespace	FEANN

namespace	GERG2004

namespace	GERG2008

namespace	GERGGeneral

namespace	iteration

namespace	LJChain

namespace	LKP

namespace	Mie

namespace	mie

namespace	multifluid

namespace	PCSAFT

namespace	reducing

namespace	saft

namespace	SAFTpolar

namespace	SAFTVRMie

namespace	squarewell

namespace	twocenterljf

namespace	VLLE

Classes
class	AdvancedPRaEres

class	BasicAlphaFunction
	The standard alpha function used by Peng-Robinson and SRK. More...

class	Chebyshev2DEOSTerm

class	CorrespondingStatesContribution

struct	CriticalTracing

class	DepartureContribution

class	DerivativeHolderSquare

class	DoubleExponentialEOSTerm

struct	EigenData

class	EOSTermContainer

class	ExponentialEOSTerm

struct	Functor

class	GaoBEOSTerm

class	GaussianEOSTerm

class	GenericCubic

class	GenericCubicTerm

class	GERG2004EOSTerm

struct	hybrj_functor__mix_VLE_Tp

class	IdealHelmholtz
	Ideal-gas Helmholtz energy container. More...

class	IdealHelmholtzConstant

class	IdealHelmholtzCp0Constant

class	IdealHelmholtzCp0PowerT

class	IdealHelmholtzGERG2004Cosh

class	IdealHelmholtzGERG2004Sinh

class	IdealHelmholtzLead

class	IdealHelmholtzLogT

class	IdealHelmholtzPlanckEinstein

class	IdealHelmholtzPlanckEinsteinGeneralized

class	IdealHelmholtzPowerT

class	InvalidArgument

class	InvalidValue

struct	is_complex_t

struct	is_complex_t< std::complex< T > >

struct	is_container

struct	is_container< std::valarray< Ts... > >

struct	is_container< std::vector< Ts... > >

struct	is_eigen_impl

struct	is_eigen_impl< Eigen::Array< T, Is... > >

struct	is_eigen_impl< Eigen::Matrix< T, Is... > >

struct	is_mcx_t

struct	IsochoricDerivatives

class	IsothermPureVLEResiduals

class	IterationFailure

class	JSONValidationError
	Validation of a JSON schema failed. More...

class	JSONValidator

class	JustPowerEOSTerm

class	Lemmon2005EOSTerm

class	MathiasCopemanAlphaFunction
	The Mathias-Copeman alpha function used by Peng-Robinson and SRK. More...

struct	MixVLEpxFlags

struct	MixVLEReturn

struct	MixVLETpFlags

class	ModelContainer

class	MultiFluid

class	MultiFluidAdapter

class	MultiFluidAdapter_Ecs

class	MultiFluidInvariantReducingFunction

class	MultifluidPlusAssociation

class	MultiFluidReducingFunction

struct	MultiFluidVLEAncillaries

class	NonAnalyticEOSTerm

class	NotImplementedError

class	NullEOSTerm

class	PCSAFTGrossSadowski2001Term

class	PowerEOSTerm

class	PureIdealHelmholtz

struct	PVLEOptions

class	QuantumCorrectedPR

class	Reducing_ECS

class	ReducingTermContainer

class	RKPRCismondi2005

struct	TCABOptions

struct	TDXDerivatives

class	teqpcException

class	teqpException

class	Timer

struct	TVLEOptions

class	TwuAlphaFunction
	The Twu alpha function used by Peng-Robinson and SRK. More...

class	vdWEOS
	A slightly more involved implementation of van der Waals, this time with mixture properties. More...

class	vdWEOS1
	A (very) simple implementation of the van der Waals EOS. More...

struct	VirialDerivatives

struct	VLEAncillary

struct	wrt_helper

Concepts
concept	CallableAlpha

concept	CallableAlphar

concept	CallableAlpharTauDelta

Typedefs
template<typename Model >
using	is_AbstractModel = typename std::is_base_of<teqp::cppinterface::AbstractModel, Model>

template<typename Model >
using	is_not_AbstractModel = std::negation<is_AbstractModel<Model>>

using	IterationError = IterationFailure

using	IdealHelmholtzTerms

using	AlphaFunctionOptions = std::variant<BasicAlphaFunction<double>, TwuAlphaFunction<double>, MathiasCopemanAlphaFunction<double>>

using	advancedPRaEres_t = decltype(make_AdvancedPRaEres({}))

using	RKPRCismondi2005_t = decltype(RKPRCismondi2005({}))

using	vad = std::valarray<double>

using	vecs = std::vector<std::string>

using	canonical_cubic_t = decltype(canonical_PR(vad{}, vad{}, vad{}))

using	PCSAFT_t = decltype(PCSAFT::PCSAFTfactory(nlohmann::json{}))

using	SAFTVRMie_t = decltype(SAFTVRMie::SAFTVRMieMixture(vecs{}))

using	CPA_t = decltype(CPA::CPAfactory(nlohmann::json{}))

using	multifluid_t = decltype(multifluidfactory(nlohmann::json{}))

using	multifluidmutant_t = decltype(build_multifluid_mutant(multifluidfactory(nlohmann::json{}), nlohmann::json{}))

using	ammonia_water_TillnerRoth_t = AmmoniaWaterTillnerRoth

using	SW_EspindolaHeredia2009_t = squarewell::EspindolaHeredia2009

using	EXP6_Kataoka1992_t = exp6::Kataoka1992

using	vdWEOS_t = vdWEOS<double>

using	twocenterLJF_t = decltype(twocenterljf::build_two_center_model_dipole(std::string{}, double{}, double{}))

using	LJ126KolafaNezbeda1994_t = LJ126KolafaNezbeda1994

using	LJ126Johnson1993_t = LJ126Johnson1993

using	Mie6Pohl2023_t = Mie::Mie6Pohl2023

using	QuantumPR_t = QuantumCorrectedPR

using	idealgas_t = IdealHelmholtz

using	EOSTerms = EOSTermContainer<JustPowerEOSTerm, PowerEOSTerm, GaussianEOSTerm, NonAnalyticEOSTerm, Lemmon2005EOSTerm, GaoBEOSTerm, ExponentialEOSTerm, DoubleExponentialEOSTerm, GenericCubicTerm, PCSAFTGrossSadowski2001Term>

using	DepartureTerms = EOSTermContainer<JustPowerEOSTerm, PowerEOSTerm, GaussianEOSTerm, GERG2004EOSTerm, NullEOSTerm, DoubleExponentialEOSTerm,Chebyshev2DEOSTerm>

using	ReducingFunctions = ReducingTermContainer<MultiFluidReducingFunction, MultiFluidInvariantReducingFunction>

Enumerations
enum class	VLE_return_code { unset , xtol_satisfied , functol_satisfied , maxfev_met , maxiter_met , notfinite_step }

enum class	ADBackends { autodiff }

enum class	AdvancedPRaEMixingRules { knotspecified , kLinear , kQuadratic }

Functions
auto	get_pure_critical_conditions_Jacobian (const AbstractModel &model, const double T, const double rho, const std::optional< std::size_t > &alternative_pure_index=std::nullopt, const std::optional< std::size_t > &alternative_length=std::nullopt)

template<typename Model , typename Scalar , ADBackends backend = ADBackends::autodiff, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>
auto	get_pure_critical_conditions_Jacobian (const Model &model, const Scalar T, const Scalar rho, const std::optional< std::size_t > &alternative_pure_index=std::nullopt, const std::optional< std::size_t > &alternative_length=std::nullopt)

template<typename Model , typename Scalar , ADBackends backend = ADBackends::autodiff, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>
auto	solve_pure_critical (const Model &model, const Scalar T0, const Scalar rho0, const std::optional< nlohmann::json > &flags=std::nullopt)

auto	solve_pure_critical (const AbstractModel &model, const double T0, const double rho0, const std::optional< nlohmann::json > &flags=std::nullopt)

template<typename Model , typename Scalar , typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>
Scalar	get_Brho_critical_extrap (const Model &model, const Scalar &Tc, const Scalar &rhoc, const std::optional< Eigen::ArrayXd > &z=std::nullopt)

template<typename Model , typename Scalar , typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>
Eigen::Array< double, 2, 1 >	extrapolate_from_critical (const Model &model, const Scalar &Tc, const Scalar &rhoc, const Scalar &T, const std::optional< Eigen::ArrayXd > &z=std::nullopt)

double	get_Brho_critical_extrap (const AbstractModel &model, const double &Tc, const double &rhoc, const std::optional< Eigen::ArrayXd > &z=std::nullopt)

auto	extrapolate_from_critical (const AbstractModel &model, const double &Tc, const double &rhoc, const double &T, const std::optional< Eigen::ArrayXd > &z=std::nullopt)

template<typename Callable , typename Inputs >
auto	NewtonRaphson (Callable f, const Inputs &args, double tol)

template<class A , class B >
auto	linsolve (const A &a, const B &b)

auto	mix_VLE_Tx (const AbstractModel &model, double T, const Eigen::ArrayXd &rhovecL0, const Eigen::ArrayXd &rhovecV0, const Eigen::ArrayXd &xspec, double atol, double reltol, double axtol, double relxtol, int maxiter)

auto	mix_VLE_Tp (const AbstractModel &model, double T, double pgiven, const Eigen::ArrayXd &rhovecL0, const Eigen::ArrayXd &rhovecV0, const std::optional< MixVLETpFlags > &flags_=std::nullopt)

auto	mixture_VLE_px (const AbstractModel &model, double p_spec, const Eigen::ArrayXd &xmolar_spec, double T0, const Eigen::ArrayXd &rhovecL0, const Eigen::ArrayXd &rhovecV0, const std::optional< MixVLEpxFlags > &flags_=std::nullopt)

auto	get_drhovecdp_Tsat (const AbstractModel &model, const double &T, const Eigen::ArrayXd &rhovecL, const Eigen::ArrayXd &rhovecV)

auto	get_drhovecdT_psat (const AbstractModel &model, const double &T, const Eigen::ArrayXd &rhovecL, const Eigen::ArrayXd &rhovecV)

auto	get_drhovecdT_xsat (const AbstractModel &model, const double &T, const Eigen::ArrayXd &rhovecL, const Eigen::ArrayXd &rhovecV)

template<typename Model = AbstractModel>
auto	get_dpsat_dTsat_isopleth (const Model &model, const double &T, const Eigen::ArrayXd &rhovecL, const Eigen::ArrayXd &rhovecV)
	Derivative of pressure w.r.t. temperature along the isopleth of a phase envelope (at constant composition of the bulk phase with the first concentration array)

auto	trace_VLE_isotherm_binary (const AbstractModel &model, double T, const Eigen::ArrayXd &rhovecL0, const Eigen::ArrayXd &rhovecV0, const std::optional< TVLEOptions > &options=std::nullopt)

template<typename Model = AbstractModel>
auto	trace_VLE_isobar_binary (const Model &model, double p, double T0, const Eigen::ArrayXd &rhovecL0, const Eigen::ArrayXd &rhovecV0, const std::optional< PVLEOptions > &options=std::nullopt)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	trace_VLE_isobar_binary (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	trace_VLE_isotherm_binary (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	get_dpsat_dTsat_isopleth (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	get_drhovecdT_xsat (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	get_drhovecdT_psat (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	get_drhovecdp_Tsat (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	trace_critical_arclength_binary (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	mixture_VLE_px (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	mix_VLE_Tp (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>
auto	mix_VLE_Tx (const TemplatedModel &model, Params &&... params)

template<typename Residual , typename Scalar = double>
auto	do_pure_VLE_T (Residual &resid, Scalar rhoL, Scalar rhoV, int maxiter)

auto	pure_VLE_T (const teqp::cppinterface::AbstractModel &model, double T, double rhoL, double rhoV, int maxiter, const std::optional< Eigen::ArrayXd > &molefracs=std::nullopt)

auto	dpsatdT_pure (const teqp::cppinterface::AbstractModel &model, double T, double rhoL, double rhoV, const std::optional< Eigen::ArrayXd > &molefracs=std::nullopt)

auto	pure_trace_VLE (const teqp::cppinterface::AbstractModel &model, const double T, const nlohmann::json &spec)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<is_not_AbstractModel<TemplatedModel>::value>::type>
auto	dpsatdT_pure (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<is_not_AbstractModel<TemplatedModel>::value>::type>
auto	pure_VLE_T (const TemplatedModel &model, Params &&... params)

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<is_not_AbstractModel<TemplatedModel>::value>::type>
auto	pure_trace_VLE (const TemplatedModel &model, Params &&... params)

template<typename NumType >
auto	get_R_gas ()
	< Gas constant, according to CODATA 2019, in the given number type

template<typename TType , typename ContainerType , typename FuncType >
ContainerType::value_type	derivT (const FuncType &f, TType T, const ContainerType &rho)
	Given a function, use complex step derivatives to calculate the derivative with respect to the first variable which here is temperature.

template<typename TType , typename ContainerType , typename FuncType , typename Integer >
ContainerType::value_type	derivrhoi (const FuncType &f, TType T, const ContainerType &rho, Integer i)
	Given a function, use complex step derivatives to calculate the derivative with respect to the given composition variable.

template<typename T , size_t ... I>
auto	build_duplicated_tuple_impl (const T &val, std::index_sequence< I... >)

template<int N, typename T >
auto	build_duplicated_tuple (const T &val)
	A function to generate a tuple of N repeated copies of argument val at compile-time.

nlohmann::json	CoolProp2teqp_alphaig_term_reformatter (const nlohmann::json &term, double Tri, double rhori, double R)

nlohmann::json	convert_CoolProp_idealgas (const std::string &s, int index)
	Convert the ideal-gas term for a term from CoolProp-formatted JSON structure.

nlohmann::json	load_a_JSON_file (const std::string &path)
	Load a JSON file from a specified file.

void	JSON_to_file (const nlohmann::json &jsondata, const std::string &path)

auto	all_same_length (const nlohmann::json &j, const std::vector< std::string > &ks)

auto	multilevel_JSON_load (const nlohmann::json &j, const std::optional< std::string > &default_path=std::nullopt)

template<int Nderiv, int Norder, typename Function , typename Scalar >
auto	centered_diff (const Function &f, const Scalar x, const Scalar h)

template<typename Function , typename Scalarx , typename Scalary >
auto	centered_diff_xy (const Function &f, const Scalarx x, const Scalary y, const Scalarx dx, const Scalary dy)

template<typename Function , typename Vec , typename Scalar >
auto	gradient_forward (const Function &f, const Vec &x, Scalar h)

template<typename A >
auto	POW2 (const A &x)

template<typename A >
auto	POW3 (const A &x)

template<typename A >
auto	POW4 (const A &x)

template<typename A >
auto	POW5 (const A &x)

template<typename A >
auto	POW7 (const A &x)

template<typename A >
auto	POW8 (const A &x)

template<typename A >
auto	POW10 (const A &x)

template<typename A >
auto	POW12 (const A &x)

template<int N, typename T , typename Double = double>
auto	quad (const std::function< T(Double)> &F, const Double &a, const Double &b)

template<typename TC >
auto	build_alpha_functions (const TC &Tc_K, const nlohmann::json &jalphas)

template<typename TCType , typename PCType , typename AcentricType >
auto	canonical_SRK (TCType Tc_K, PCType pc_Pa, AcentricType acentric, const std::optional< Eigen::ArrayXXd > &kmat=std::nullopt, const std::optional< double > R_JmolK=std::nullopt)

auto	make_canonicalSRK (const nlohmann::json &spec)
	A JSON-based factory function for the canonical SRK model.

template<typename TCType , typename PCType , typename AcentricType >
auto	canonical_PR (TCType Tc_K, PCType pc_Pa, AcentricType acentric, const std::optional< Eigen::ArrayXXd > &kmat=std::nullopt, const std::optional< double > R_JmolK=std::nullopt)

auto	make_canonicalPR (const nlohmann::json &spec)
	A JSON-based factory function for the canonical SRK model.

auto	make_generalizedcubic (const nlohmann::json &spec)
	A JSON-based factory function for the generalized cubic + alpha.

	NLOHMANN_JSON_SERIALIZE_ENUM (AdvancedPRaEMixingRules, { {AdvancedPRaEMixingRules::knotspecified, nullptr}, {AdvancedPRaEMixingRules::kLinear, "Linear"}, {AdvancedPRaEMixingRules::kQuadratic, "Quadratic"}, }) struct AdvancedPRaEOptions

void	from_json (const json &j, AdvancedPRaEOptions &o)

auto	make_AdvancedPRaEres (const nlohmann::json &j)

auto	build_LJ126_TholJPCRD2016 ()

auto	get_departure_json (const std::string &name, const std::string &path)

auto	build_departure_function (const nlohmann::json &j)

auto	get_departure_function_matrix (const nlohmann::json &depcollection, const nlohmann::json &BIPcollection, const std::vector< std::string > &components, const nlohmann::json &flags)

auto	get_EOS_terms (const nlohmann::json &j)

auto	get_EOSs (const std::vector< nlohmann::json > &pureJSON)

auto	collect_component_json (const std::vector< std::string > &components, const std::string &root)

auto	collect_identifiers (const std::vector< nlohmann::json > &pureJSON)

template<typename mapvecstring >
auto	select_identifier (const nlohmann::json &BIPcollection, const mapvecstring &identifierset, const nlohmann::json &flags)
	Iterate over the possible options for identifiers to determine which one will satisfy all the binary pairs.

auto	build_alias_map (const std::string &root)
	Build a reverse-lookup map for finding a fluid JSON structure given a backup identifier.

auto	_build_multifluid_model (const std::vector< nlohmann::json > &pureJSON, const nlohmann::json &BIPcollection, const nlohmann::json &depcollection, const nlohmann::json &flags={})
	Internal method for actually constructing the model with the provided JSON data structures.

auto	build_multifluid_JSONstr (const std::vector< std::string > &componentJSON, const std::string &BIPJSON, const std::string &departureJSON, const nlohmann::json &flags={})
	A builder function where the JSON-formatted strings are provided explicitly rather than file paths.

auto	make_pure_components_JSON (const nlohmann::json &components, const std::optional< std::string > &root=std::nullopt)

auto	build_multifluid_model (const std::vector< std::string > &components, const std::string &root, const std::string &BIPcollectionpath={}, const nlohmann::json &flags={}, const std::string &departurepath={})

auto	multifluidfactory (const nlohmann::json &spec)
	Load a model from a JSON data structure.

auto	multifluidfactory (const std::string &specstring)
	An overload of multifluidfactory that takes in a string.

template<class Model >
auto	build_multifluid_ecs_mutant (const Model &model, const nlohmann::json &jj)

template<class Model >
auto	build_multifluid_mutant (const Model &model, const nlohmann::json &jj)

template<typename T >
T	pow2 (const T &x)

template<typename T >
T	pow3 (const T &x)

auto	toeig (const std::vector< double > &v) -> Eigen::ArrayXd

template<typename T >
auto	forceeval (T &&expr)

template<typename T >
void	error_if_expr (T &&)

template<typename T >
auto	getbaseval (const T &expr)

template<typename T >
T	powi (const T &x, int n)
	From Ulrich Deiters.

template<typename T >
auto	powIVi (const T &x, const Eigen::ArrayXi &e)

template<typename T >
auto	powIVd (const T &x, const Eigen::ArrayXd &e)

auto	pow (const double &x, const double &e)

auto	pow (const double &x, const int &e)

template<typename T >
auto	pow (const std::complex< T > &x, const Eigen::ArrayXd &e)

auto	contiguous_dotproduct (const auto &x, const auto &y)
	Take the dot-product of two vector-like objects that have contiguous memory and support the .size() method.

Variables
auto	build_square_matrix

Detailed Description

Type-agnostic methods for carrying out fixed quadrature with definite integrals

General routines for the calculation of association

The implementation follows the approach of Langenbach for the index compression,

Many helpful hints from Andres Riedemann

The name of this file is currently a bit of a misnomer while we think about whether it is possible to forward-declare the models

It seems like perhaps that is not possible. For now this header just provides the main variant with the model definitions.

This header contains methods that pertain to polar contributions to SAFT models

Initially the contribution of Gross and Vrabec were implemented for PC-SAFT, but they can be used with other non-polar base models as well, so this header collects all the things in one place

Typedef Documentation

◆ advancedPRaEres_t

using teqp::advancedPRaEres_t = decltype(make_AdvancedPRaEres({}))

Definition at line 668 of file cubics.hpp.

◆ AlphaFunctionOptions

using teqp::AlphaFunctionOptions = std::variant<BasicAlphaFunction<double>, TwuAlphaFunction<double>, MathiasCopemanAlphaFunction<double>>

Definition at line 97 of file cubics.hpp.

◆ ammonia_water_TillnerRoth_t

using teqp::ammonia_water_TillnerRoth_t = AmmoniaWaterTillnerRoth

Definition at line 45 of file fwd.hpp.

◆ canonical_cubic_t

using teqp::canonical_cubic_t = decltype(canonical_PR(vad{}, vad{}, vad{}))

Definition at line 39 of file fwd.hpp.

◆ CPA_t

using teqp::CPA_t = decltype(CPA::CPAfactory(nlohmann::json{}))

Definition at line 42 of file fwd.hpp.

◆ DepartureTerms

using teqp::DepartureTerms = EOSTermContainer<JustPowerEOSTerm, PowerEOSTerm, GaussianEOSTerm, GERG2004EOSTerm, NullEOSTerm, DoubleExponentialEOSTerm,Chebyshev2DEOSTerm>

Definition at line 461 of file multifluid_eosterms.hpp.

◆ EOSTerms

using teqp::EOSTerms = EOSTermContainer<JustPowerEOSTerm, PowerEOSTerm, GaussianEOSTerm, NonAnalyticEOSTerm, Lemmon2005EOSTerm, GaoBEOSTerm, ExponentialEOSTerm, DoubleExponentialEOSTerm, GenericCubicTerm, PCSAFTGrossSadowski2001Term>

Definition at line 459 of file multifluid_eosterms.hpp.

◆ EXP6_Kataoka1992_t

using teqp::EXP6_Kataoka1992_t = exp6::Kataoka1992

Definition at line 47 of file fwd.hpp.

◆ idealgas_t

using teqp::idealgas_t = IdealHelmholtz

Definition at line 55 of file fwd.hpp.

◆ IdealHelmholtzTerms

using teqp::IdealHelmholtzTerms

Initial value:

 std::variant <
        IdealHelmholtzConstant, 
        IdealHelmholtzLead, 
        IdealHelmholtzLogT,
        IdealHelmholtzPowerT,
        IdealHelmholtzPlanckEinstein,
        IdealHelmholtzPlanckEinsteinGeneralized,
        IdealHelmholtzGERG2004Cosh, 
        IdealHelmholtzGERG2004Sinh,
        IdealHelmholtzCp0Constant,
        IdealHelmholtzCp0PowerT
    >

Definition at line 228 of file ideal_eosterms.hpp.

◆ is_AbstractModel

template<typename Model >

using teqp::is_AbstractModel = typename std::is_base_of<teqp::cppinterface::AbstractModel, Model>

Definition at line 15 of file VLE_pure.hpp.

◆ is_not_AbstractModel

template<typename Model >

using teqp::is_not_AbstractModel = std::negation<is_AbstractModel<Model>>

Definition at line 16 of file VLE_pure.hpp.

◆ IterationError

using teqp::IterationError = IterationFailure

Definition at line 39 of file exceptions.hpp.

◆ LJ126Johnson1993_t

using teqp::LJ126Johnson1993_t = LJ126Johnson1993

Definition at line 51 of file fwd.hpp.

◆ LJ126KolafaNezbeda1994_t

using teqp::LJ126KolafaNezbeda1994_t = LJ126KolafaNezbeda1994

Definition at line 50 of file fwd.hpp.

◆ Mie6Pohl2023_t

using teqp::Mie6Pohl2023_t = Mie::Mie6Pohl2023

Definition at line 52 of file fwd.hpp.

◆ multifluid_t

using teqp::multifluid_t = decltype(multifluidfactory(nlohmann::json{}))

Definition at line 43 of file fwd.hpp.

◆ multifluidmutant_t

using teqp::multifluidmutant_t = decltype(build_multifluid_mutant(multifluidfactory(nlohmann::json{}), nlohmann::json{}))

Definition at line 44 of file fwd.hpp.

◆ PCSAFT_t

using teqp::PCSAFT_t = decltype(PCSAFT::PCSAFTfactory(nlohmann::json{}))

Definition at line 40 of file fwd.hpp.

◆ QuantumPR_t

using teqp::QuantumPR_t = QuantumCorrectedPR

Definition at line 53 of file fwd.hpp.

◆ ReducingFunctions

using teqp::ReducingFunctions = ReducingTermContainer<MultiFluidReducingFunction, MultiFluidInvariantReducingFunction>

Definition at line 356 of file multifluid_reducing.hpp.

◆ RKPRCismondi2005_t

using teqp::RKPRCismondi2005_t = decltype(RKPRCismondi2005({}))

Definition at line 922 of file cubics.hpp.

◆ SAFTVRMie_t

using teqp::SAFTVRMie_t = decltype(SAFTVRMie::SAFTVRMieMixture(vecs{}))

Definition at line 41 of file fwd.hpp.

◆ SW_EspindolaHeredia2009_t

using teqp::SW_EspindolaHeredia2009_t = squarewell::EspindolaHeredia2009

Definition at line 46 of file fwd.hpp.

◆ twocenterLJF_t

using teqp::twocenterLJF_t = decltype(twocenterljf::build_two_center_model_dipole(std::string{}, double{}, double{}))

Definition at line 49 of file fwd.hpp.

◆ vad

using teqp::vad = std::valarray<double>

Definition at line 34 of file fwd.hpp.

◆ vdWEOS_t

using teqp::vdWEOS_t = vdWEOS<double>

Definition at line 48 of file fwd.hpp.

◆ vecs

using teqp::vecs = std::vector<std::string>

Definition at line 35 of file fwd.hpp.

Enumeration Type Documentation

◆ ADBackends

enum class teqp::ADBackends

strong

Enumerator
autodiff

Definition at line 92 of file derivs.hpp.

◆ AdvancedPRaEMixingRules

enum class teqp::AdvancedPRaEMixingRules

strong

Enumerator
knotspecified
kLinear
kQuadratic

Definition at line 441 of file cubics.hpp.

◆ VLE_return_code

enum class teqp::VLE_return_code

strong

Enumerator
unset
xtol_satisfied
functol_satisfied
maxfev_met
maxiter_met
notfinite_step

Definition at line 40 of file VLE_types.hpp.

Function Documentation

◆ _build_multifluid_model()

auto teqp::_build_multifluid_model	(	const std::vector< nlohmann::json > &	pureJSON,
		const nlohmann::json &	BIPcollection,
		const nlohmann::json &	depcollection,
		const nlohmann::json &	flags = {} )

inline

Internal method for actually constructing the model with the provided JSON data structures.

Definition at line 891 of file multifluid.hpp.

◆ all_same_length()

auto teqp::all_same_length	(	const nlohmann::json &	j,
		const std::vector< std::string > &	ks )

inline

Definition at line 39 of file json_tools.hpp.

◆ build_alias_map()

auto teqp::build_alias_map ( const std::string & root )

inline

Build a reverse-lookup map for finding a fluid JSON structure given a backup identifier.

Definition at line 850 of file multifluid.hpp.

◆ build_alpha_functions()

template<typename TC >

auto teqp::build_alpha_functions	(	const TC &	Tc_K,
		const nlohmann::json &	jalphas )

Definition at line 100 of file cubics.hpp.

◆ build_departure_function()

auto teqp::build_departure_function ( const nlohmann::json & j )

inline

Definition at line 227 of file multifluid.hpp.

◆ build_duplicated_tuple()

template<int N, typename T >

auto teqp::build_duplicated_tuple ( const T & val )

A function to generate a tuple of N repeated copies of argument val at compile-time.

Definition at line 77 of file derivs.hpp.

◆ build_duplicated_tuple_impl()

template<typename T , size_t ... I>

auto teqp::build_duplicated_tuple_impl	(	const T &	val,
		std::index_sequence< I... >	)

Helper function for build_duplicated_tuple See example here for the general concept https://en.cppreference.com/w/cpp/utility/integer_sequence

Definition at line 71 of file derivs.hpp.

◆ build_LJ126_TholJPCRD2016()

auto teqp::build_LJ126_TholJPCRD2016 ( )

inline

The EOS of Monika Thol and colleagues. DOI:10.1063/1.4945000

Definition at line 13 of file lennardjones.hpp.

◆ build_multifluid_ecs_mutant()

template<class Model >

auto teqp::build_multifluid_ecs_mutant	(	const Model &	model,
		const nlohmann::json &	jj )

Definition at line 167 of file multifluid_ecs_mutant.hpp.

◆ build_multifluid_JSONstr()

auto teqp::build_multifluid_JSONstr	(	const std::vector< std::string > &	componentJSON,
		const std::string &	BIPJSON,
		const std::string &	departureJSON,
		const nlohmann::json &	flags = {} )

inline

A builder function where the JSON-formatted strings are provided explicitly rather than file paths.

Definition at line 941 of file multifluid.hpp.

◆ build_multifluid_model()

auto teqp::build_multifluid_model	(	const std::vector< std::string > &	components,
		const std::string &	root,
		const std::string &	BIPcollectionpath = {},
		const nlohmann::json &	flags = {},
		const std::string &	departurepath = {} )

inline

Definition at line 1016 of file multifluid.hpp.

◆ build_multifluid_mutant()

template<class Model >

auto teqp::build_multifluid_mutant	(	const Model &	model,
		const nlohmann::json &	jj )

Store the model spec in the adapted multifluid class

Definition at line 66 of file multifluid_mutant.hpp.

◆ canonical_PR()

template<typename TCType , typename PCType , typename AcentricType >

auto teqp::canonical_PR	(	TCType	Tc_K,
		PCType	pc_Pa,
		AcentricType	acentric,
		const std::optional< Eigen::ArrayXXd > &	kmat = std::nullopt,
		const std::optional< double >	R_JmolK = std::nullopt )

Definition at line 300 of file cubics.hpp.

◆ canonical_SRK()

template<typename TCType , typename PCType , typename AcentricType >

auto teqp::canonical_SRK	(	TCType	Tc_K,
		PCType	pc_Pa,
		AcentricType	acentric,
		const std::optional< Eigen::ArrayXXd > &	kmat = std::nullopt,
		const std::optional< double >	R_JmolK = std::nullopt )

Definition at line 261 of file cubics.hpp.

◆ centered_diff()

template<int Nderiv, int Norder, typename Function , typename Scalar >

auto teqp::centered_diff	(	const Function &	f,
		const Scalar	x,
		const Scalar	h )

Routines for finite differentiation, useful for testing derivatives obtained by other methods

From: Bengt Fornberg, 1988, "Coefficients from Generation of Finite Difference Formulas on Arbitrarily Spaced Grids", MATHEMATICS OF COMPUTATION, v. 51, n. 184, pp. 699-706

Higher derivatives should always be done in extended precision mathematics!

Warning: these routines may give entirely erroneous results for double precision arithmetic, especially the higher derivatives

Warning: these routines are optimized for accuracy, not for speed or memory use

Definition at line 22 of file finite_derivs.hpp.

◆ centered_diff_xy()

template<typename Function , typename Scalarx , typename Scalary >

auto teqp::centered_diff_xy	(	const Function &	f,
		const Scalarx	x,
		const Scalary	y,
		const Scalarx	dx,
		const Scalary	dy )

Definition at line 71 of file finite_derivs.hpp.

◆ collect_component_json()

auto teqp::collect_component_json	(	const std::vector< std::string > &	components,
		const std::string &	root )

inline

Definition at line 773 of file multifluid.hpp.

◆ collect_identifiers()

auto teqp::collect_identifiers ( const std::vector< nlohmann::json > & pureJSON )

inline

Definition at line 796 of file multifluid.hpp.

◆ contiguous_dotproduct()

auto teqp::contiguous_dotproduct	(	const auto &	x,
		const auto &	y )

Take the dot-product of two vector-like objects that have contiguous memory and support the .size() method.

This allows to mix and match 1D Eigen arrays and vectors and STL vectors

Definition at line 235 of file types.hpp.

◆ convert_CoolProp_idealgas()

nlohmann::json teqp::convert_CoolProp_idealgas	(	const std::string &	s,
		int	index )

inline

Convert the ideal-gas term for a term from CoolProp-formatted JSON structure.

Parameters

s	A string, pointing to a filesystem file, or the JSON contents to be parsed
index	The index of the model to load, should be zero in general

Returns: j The JSON

The key difference in the approach in CoolProp and teqp is that the contributions in teqp are based on temperature and density as the independent variables, whereas the implementation in CoolProp uses the pure fluid reciprocal reduced temperature and reduced density as independent variables

Definition at line 489 of file ideal_eosterms.hpp.

◆ CoolProp2teqp_alphaig_term_reformatter()

nlohmann::json teqp::CoolProp2teqp_alphaig_term_reformatter	(	const nlohmann::json &	term,
		double	Tri,
		double	rhori,
		double	R )

inline

Definition at line 359 of file ideal_eosterms.hpp.

◆ derivrhoi()

template<typename TType , typename ContainerType , typename FuncType , typename Integer >

ContainerType::value_type teqp::derivrhoi	(	const FuncType &	f,
		TType	T,
		const ContainerType &	rho,
		Integer	i )

Given a function, use complex step derivatives to calculate the derivative with respect to the given composition variable.

Definition at line 57 of file derivs.hpp.

◆ derivT()

template<typename TType , typename ContainerType , typename FuncType >

ContainerType::value_type teqp::derivT	(	const FuncType &	f,
		TType	T,
		const ContainerType &	rho )

Given a function, use complex step derivatives to calculate the derivative with respect to the first variable which here is temperature.

Definition at line 33 of file derivs.hpp.

◆ do_pure_VLE_T()

template<typename Residual , typename Scalar = double>

auto teqp::do_pure_VLE_T	(	Residual &	resid,
		Scalar	rhoL,
		Scalar	rhoV,
		int	maxiter )

Definition at line 107 of file VLE_pure.hpp.

◆ dpsatdT_pure() [1/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<is_not_AbstractModel<TemplatedModel>::value>::type>

auto teqp::dpsatdT_pure	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 255 of file VLE_pure.hpp.

◆ dpsatdT_pure() [2/2]

auto teqp::dpsatdT_pure	(	const teqp::cppinterface::AbstractModel &	model,
		double	T,
		double	rhoL,
		double	rhoV,
		const std::optional< Eigen::ArrayXd > &	molefracs = std::nullopt )

inline

Definition at line 158 of file VLE_pure.hpp.

◆ error_if_expr()

template<typename T >

void teqp::error_if_expr ( T && )

A constexpr function for ensuring that an argument to a function is NOT an expr, which can have surprising behavior

Definition at line 69 of file types.hpp.

◆ extrapolate_from_critical() [1/2]

auto teqp::extrapolate_from_critical	(	const AbstractModel &	model,
		const double &	Tc,
		const double &	rhoc,
		const double &	T,
		const std::optional< Eigen::ArrayXd > &	z = std::nullopt )

inline

Definition at line 212 of file critical_pure.hpp.

◆ extrapolate_from_critical() [2/2]

template<typename Model , typename Scalar , typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>

Eigen::Array< double, 2, 1 > teqp::extrapolate_from_critical	(	const Model &	model,
		const Scalar &	Tc,
		const Scalar &	rhoc,
		const Scalar &	T,
		const std::optional< Eigen::ArrayXd > &	z = std::nullopt )

Definition at line 180 of file critical_pure.hpp.

◆ forceeval()

template<typename T >

auto teqp::forceeval ( T && expr )

Definition at line 52 of file types.hpp.

◆ from_json()

void teqp::from_json	(	const json &	j,
		AdvancedPRaEOptions &	o )

inline

Definition at line 456 of file cubics.hpp.

◆ get_Brho_critical_extrap() [1/2]

double teqp::get_Brho_critical_extrap	(	const AbstractModel &	model,
		const double &	Tc,
		const double &	rhoc,
		const std::optional< Eigen::ArrayXd > &	z = std::nullopt )

inline

Definition at line 194 of file critical_pure.hpp.

◆ get_Brho_critical_extrap() [2/2]

template<typename Model , typename Scalar , typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>

Scalar teqp::get_Brho_critical_extrap	(	const Model &	model,
		const Scalar &	Tc,
		const Scalar &	rhoc,
		const std::optional< Eigen::ArrayXd > &	z = std::nullopt )

Definition at line 159 of file critical_pure.hpp.

◆ get_departure_function_matrix()

auto teqp::get_departure_function_matrix	(	const nlohmann::json &	depcollection,
		const nlohmann::json &	BIPcollection,
		const std::vector< std::string > &	components,
		const nlohmann::json &	flags )

inline

Definition at line 473 of file multifluid.hpp.

◆ get_departure_json()

auto teqp::get_departure_json	(	const std::string &	name,
		const std::string &	path )

inline

Definition at line 206 of file multifluid.hpp.

◆ get_dpsat_dTsat_isopleth() [1/2]

template<typename Model = AbstractModel>

auto teqp::get_dpsat_dTsat_isopleth	(	const Model &	model,
		const double &	T,
		const Eigen::ArrayXd &	rhovecL,
		const Eigen::ArrayXd &	rhovecV )

Derivative of pressure w.r.t. temperature along the isopleth of a phase envelope (at constant composition of the bulk phase with the first concentration array)

Express \(p(T,\rho,\vec x)\), so its total differential is

\[ dp = \left(\frac{\partial p}{\partial T}\right)_{T,\vec x}dT + \left(\frac{\partial p}{\partial \rho}\right)_{T,\vec x} d\rho + \sum_{k} \left(\frac{\partial p}{\partial x_k}\right)_{T,\rho,x_{j\neq k}} dx_k \]

And for the derivative taken along the phase envelope at constant composition (along an isopleth so the composition part drops out):

\[ \left(\frac{dp}{dT}\right)_{x, \sigma} = \left(\frac{\partial p}{\partial T}\right)_{T,\vec x}\frac{dT}{dT} + \left(\frac{\partial p}{\partial \rho}\right)_{T,\vec x} \left(\frac{d\rho}{dT}\right)_{\vec x,\sigma} \]

where

\[ \left(\frac{d\rho}{dT}\right)_{\vec x,\sigma} = \sum_k\left(\frac{d\rho_k}{dT}\right)_{\vec x,\sigma} \]

In the isochoric framework, a similar analysis would apply, which yields the identical result. Express \(p(T,\vec\rho)\), so its total differential is

\[ dp = \left(\frac{\partial p}{\partial T}\right)_{\vec\rho}dT + \sum_k \left(\frac{\partial p}{\partial \rho_k}\right)_{T,\rho_{j\neq k}} d\rho_k \]

And for the derivative taken along the phase envelope at constant composition (along an isopleth):

\[ \left(\frac{dp}{dT}\right)_{x, \sigma} = \left(\frac{\partial p}{\partial T}\right)_{\vec\rho}\frac{dT}{dT} + \sum_k \left(\frac{\partial p}{\partial \rho_k}\right)_{T,\rho_{j\neq k}} \left(\frac{\partial \rho_k}{\partial T}\right)_{x,\sigma} \]

Definition at line 764 of file VLE.hpp.

◆ get_dpsat_dTsat_isopleth() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::get_dpsat_dTsat_isopleth	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ get_drhovecdp_Tsat() [1/2]

auto teqp::get_drhovecdp_Tsat	(	const AbstractModel &	model,
		const double &	T,
		const Eigen::ArrayXd &	rhovecL,
		const Eigen::ArrayXd &	rhovecV )

inline

Definition at line 524 of file VLE.hpp.

◆ get_drhovecdp_Tsat() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::get_drhovecdp_Tsat	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ get_drhovecdT_psat() [1/2]

auto teqp::get_drhovecdT_psat	(	const AbstractModel &	model,
		const double &	T,
		const Eigen::ArrayXd &	rhovecL,
		const Eigen::ArrayXd &	rhovecV )

inline

Derivative of molar concentration vectors w.r.t. p along an isobar of the phase envelope for binary mixtures

Definition at line 598 of file VLE.hpp.

◆ get_drhovecdT_psat() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::get_drhovecdT_psat	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ get_drhovecdT_xsat() [1/2]

auto teqp::get_drhovecdT_xsat	(	const AbstractModel &	model,
		const double &	T,
		const Eigen::ArrayXd &	rhovecL,
		const Eigen::ArrayXd &	rhovecV )

inline

Definition at line 712 of file VLE.hpp.

◆ get_drhovecdT_xsat() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::get_drhovecdT_xsat	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ get_EOS_terms()

auto teqp::get_EOS_terms ( const nlohmann::json & j )

inline

lambda function for adding non-analytic terms

Definition at line 516 of file multifluid.hpp.

◆ get_EOSs()

auto teqp::get_EOSs ( const std::vector< nlohmann::json > & pureJSON )

inline

Definition at line 764 of file multifluid.hpp.

◆ get_pure_critical_conditions_Jacobian() [1/2]

auto teqp::get_pure_critical_conditions_Jacobian	(	const AbstractModel &	model,
		const double	T,
		const double	rho,
		const std::optional< std::size_t > &	alternative_pure_index = std::nullopt,
		const std::optional< std::size_t > &	alternative_length = std::nullopt )

inline

Calculate the criticality conditions for a pure fluid and its Jacobian w.r.t. the temperature and density for additional fine tuning with multi-variate rootfinding

Definition at line 22 of file critical_pure.hpp.

◆ get_pure_critical_conditions_Jacobian() [2/2]

template<typename Model , typename Scalar , ADBackends backend = ADBackends::autodiff, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>

auto teqp::get_pure_critical_conditions_Jacobian	(	const Model &	model,
		const Scalar	T,
		const Scalar	rho,
		const std::optional< std::size_t > &	alternative_pure_index = std::nullopt,
		const std::optional< std::size_t > &	alternative_length = std::nullopt )

Definition at line 83 of file critical_pure.hpp.

◆ get_R_gas()

template<typename NumType >

auto teqp::get_R_gas ( )

< Gas constant, according to CODATA 2019, in the given number type

< Boltzmann constant

< Avogadro's number

Definition at line 22 of file constants.hpp.

◆ getbaseval()

template<typename T >

auto teqp::getbaseval ( const T & expr )

Definition at line 90 of file types.hpp.

◆ gradient_forward()

template<typename Function , typename Vec , typename Scalar >

auto teqp::gradient_forward	(	const Function &	f,
		const Vec &	x,
		Scalar	h )

Definition at line 76 of file finite_derivs.hpp.

◆ JSON_to_file()

void teqp::JSON_to_file	(	const nlohmann::json &	jsondata,
		const std::string &	path )

inline

Definition at line 34 of file json_tools.hpp.

◆ linsolve()

template<class A , class B >

auto teqp::linsolve	(	const A &	a,
		const B &	b )

Definition at line 55 of file VLE.hpp.

◆ load_a_JSON_file()

nlohmann::json teqp::load_a_JSON_file ( const std::string & path )

inline

Load a JSON file from a specified file.

Definition at line 18 of file json_tools.hpp.

◆ make_AdvancedPRaEres()

auto teqp::make_AdvancedPRaEres ( const nlohmann::json & j )

inline

Definition at line 638 of file cubics.hpp.

◆ make_canonicalPR()

auto teqp::make_canonicalPR ( const nlohmann::json & spec )

inline

A JSON-based factory function for the canonical SRK model.

Definition at line 335 of file cubics.hpp.

◆ make_canonicalSRK()

auto teqp::make_canonicalSRK ( const nlohmann::json & spec )

inline

A JSON-based factory function for the canonical SRK model.

Definition at line 290 of file cubics.hpp.

◆ make_generalizedcubic()

auto teqp::make_generalizedcubic ( const nlohmann::json & spec )

inline

A JSON-based factory function for the generalized cubic + alpha.

Definition at line 345 of file cubics.hpp.

◆ make_pure_components_JSON()

auto teqp::make_pure_components_JSON	(	const nlohmann::json &	components,
		const std::optional< std::string > &	root = std::nullopt )

inline

There are 4 options:

Absolute paths to fluid files in the JSON format
Names of fluid fluids that can all be looked up in the dev/fluids folder relative to the root
Fluid data that is already in the JSON format
Names that all resolve to absolute paths when looking up in the alias map

Definition at line 963 of file multifluid.hpp.

◆ mix_VLE_Tp() [1/2]

auto teqp::mix_VLE_Tp	(	const AbstractModel &	model,
		double	T,
		double	pgiven,
		const Eigen::ArrayXd &	rhovecL0,
		const Eigen::ArrayXd &	rhovecV0,
		const std::optional< MixVLETpFlags > &	flags_ = std::nullopt )

inline

Definition at line 287 of file VLE.hpp.

◆ mix_VLE_Tp() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::mix_VLE_Tp	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ mix_VLE_Tx() [1/2]

auto teqp::mix_VLE_Tx	(	const AbstractModel &	model,
		double	T,
		const Eigen::ArrayXd &	rhovecL0,
		const Eigen::ArrayXd &	rhovecV0,
		const Eigen::ArrayXd &	xspec,
		double	atol,
		double	reltol,
		double	axtol,
		double	relxtol,
		int	maxiter )

inline

Definition at line 76 of file VLE.hpp.

◆ mix_VLE_Tx() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::mix_VLE_Tx	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ mixture_VLE_px() [1/2]

auto teqp::mixture_VLE_px	(	const AbstractModel &	model,
		double	p_spec,
		const Eigen::ArrayXd &	xmolar_spec,
		double	T0,
		const Eigen::ArrayXd &	rhovecL0,
		const Eigen::ArrayXd &	rhovecV0,
		const std::optional< MixVLEpxFlags > &	flags_ = std::nullopt )

inline

Definition at line 399 of file VLE.hpp.

◆ mixture_VLE_px() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::mixture_VLE_px	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ multifluidfactory() [1/2]

auto teqp::multifluidfactory ( const nlohmann::json & spec )

inline

Load a model from a JSON data structure.

Required fields are: components, BIP. The departure field is optional

BIP and departure can be either the data in JSON format, or a path to file with those contents components is an array, which either contains the paths to the JSON data, or the file path

Definition at line 1038 of file multifluid.hpp.

◆ multifluidfactory() [2/2]

auto teqp::multifluidfactory ( const std::string & specstring )

inline

An overload of multifluidfactory that takes in a string.

Definition at line 1105 of file multifluid.hpp.

◆ multilevel_JSON_load()

auto teqp::multilevel_JSON_load	(	const nlohmann::json &	j,
		const std::optional< std::string > &	default_path = std::nullopt )

inline

A method for loading something from a nlohmann::json node. Thing to be operated on can be:

0. empty, in which case the file at the default_path is loaded

An object node, in which case it is returned
A path as a string. If this file exists, it will be loaded
A JSON-encoded string

Definition at line 82 of file json_tools.hpp.

◆ NewtonRaphson()

template<typename Callable , typename Inputs >

auto teqp::NewtonRaphson	(	Callable	f,
		const Inputs &	args,
		double	tol )

Definition at line 6 of file rootfinding.hpp.

◆ NLOHMANN_JSON_SERIALIZE_ENUM()

teqp::NLOHMANN_JSON_SERIALIZE_ENUM	(	AdvancedPRaEMixingRules	,
		{ {AdvancedPRaEMixingRules::knotspecified, nullptr}, {AdvancedPRaEMixingRules::kLinear, "Linear"}, {AdvancedPRaEMixingRules::kQuadratic, "Quadratic"}, }	)

Definition at line 443 of file cubics.hpp.

◆ pow() [1/3]

auto teqp::pow	(	const double &	x,
		const double &	e )

inline

Definition at line 195 of file types.hpp.

◆ pow() [2/3]

auto teqp::pow	(	const double &	x,
		const int &	e )

inline

Definition at line 199 of file types.hpp.

◆ pow() [3/3]

template<typename T >

auto teqp::pow	(	const std::complex< T > &	x,
		const Eigen::ArrayXd &	e )

Definition at line 204 of file types.hpp.

◆ POW10()

template<typename A >

auto teqp::POW10 ( const A & x )

Definition at line 11 of file pow_templates.hpp.

◆ POW12()

template<typename A >

auto teqp::POW12 ( const A & x )

Definition at line 12 of file pow_templates.hpp.

◆ POW2()

template<typename A >

auto teqp::POW2 ( const A & x )

Definition at line 5 of file pow_templates.hpp.

◆ pow2()

template<typename T >

T teqp::pow2 ( const T & x )

inline

Definition at line 7 of file types.hpp.

◆ POW3()

template<typename A >

auto teqp::POW3 ( const A & x )

Definition at line 6 of file pow_templates.hpp.

◆ pow3()

template<typename T >

T teqp::pow3 ( const T & x )

inline

Definition at line 8 of file types.hpp.

◆ POW4()

template<typename A >

auto teqp::POW4 ( const A & x )

Definition at line 7 of file pow_templates.hpp.

◆ POW5()

template<typename A >

auto teqp::POW5 ( const A & x )

Definition at line 8 of file pow_templates.hpp.

◆ POW7()

template<typename A >

auto teqp::POW7 ( const A & x )

Definition at line 9 of file pow_templates.hpp.

◆ POW8()

template<typename A >

auto teqp::POW8 ( const A & x )

Definition at line 10 of file pow_templates.hpp.

◆ powi()

template<typename T >

T teqp::powi	(	const T &	x,
		int	n )

From Ulrich Deiters.

Definition at line 139 of file types.hpp.

◆ powIVd()

template<typename T >

auto teqp::powIVd	(	const T &	x,
		const Eigen::ArrayXd &	e )

inline

Definition at line 185 of file types.hpp.

◆ powIVi()

template<typename T >

auto teqp::powIVi	(	const T &	x,
		const Eigen::ArrayXi &	e )

inline

Definition at line 173 of file types.hpp.

◆ pure_trace_VLE() [1/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<is_not_AbstractModel<TemplatedModel>::value>::type>

auto teqp::pure_trace_VLE	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 255 of file VLE_pure.hpp.

◆ pure_trace_VLE() [2/2]

auto teqp::pure_trace_VLE	(	const teqp::cppinterface::AbstractModel &	model,
		const double	T,
		const nlohmann::json &	spec )

inline

Definition at line 184 of file VLE_pure.hpp.

◆ pure_VLE_T() [1/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<is_not_AbstractModel<TemplatedModel>::value>::type>

auto teqp::pure_VLE_T	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 255 of file VLE_pure.hpp.

◆ pure_VLE_T() [2/2]

auto teqp::pure_VLE_T	(	const teqp::cppinterface::AbstractModel &	model,
		double	T,
		double	rhoL,
		double	rhoV,
		int	maxiter,
		const std::optional< Eigen::ArrayXd > &	molefracs = std::nullopt )

inline

Definition at line 138 of file VLE_pure.hpp.

◆ quad()

template<int N, typename T , typename Double = double>

auto teqp::quad	(	const std::function< T(Double)> &	F,
		const Double &	a,
		const Double &	b )

inline

Gauss-Legendre quadrature for a function f(x) in the interval [a,b]

More coefficients here if needed: https://pomax.github.io/bezierinfo/legendre-gauss.html

Definition at line 16 of file quadrature.hpp.

◆ select_identifier()

template<typename mapvecstring >

auto teqp::select_identifier	(	const nlohmann::json &	BIPcollection,
		const mapvecstring &	identifierset,
		const nlohmann::json &	flags )

inline

Iterate over the possible options for identifiers to determine which one will satisfy all the binary pairs.

Definition at line 821 of file multifluid.hpp.

◆ solve_pure_critical() [1/2]

auto teqp::solve_pure_critical	(	const AbstractModel &	model,
		const double	T0,
		const double	rho0,
		const std::optional< nlohmann::json > &	flags = std::nullopt )

inline

Definition at line 125 of file critical_pure.hpp.

◆ solve_pure_critical() [2/2]

template<typename Model , typename Scalar , ADBackends backend = ADBackends::autodiff, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, Model>::value>::type>

auto teqp::solve_pure_critical	(	const Model &	model,
		const Scalar	T0,
		const Scalar	rho0,
		const std::optional< nlohmann::json > &	flags = std::nullopt )

Definition at line 92 of file critical_pure.hpp.

◆ toeig()

auto teqp::toeig ( const std::vector< double > & v ) -> Eigen::ArrayXd

inline

Definition at line 10 of file types.hpp.

◆ trace_critical_arclength_binary()

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::trace_critical_arclength_binary	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ trace_VLE_isobar_binary() [1/2]

template<typename Model = AbstractModel>

auto teqp::trace_VLE_isobar_binary	(	const Model &	model,
		double	p,
		double	T0,
		const Eigen::ArrayXd &	rhovecL0,
		const Eigen::ArrayXd &	rhovecV0,
		const std::optional< PVLEOptions > &	options = std::nullopt )

Definition at line 1047 of file VLE.hpp.

◆ trace_VLE_isobar_binary() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::trace_VLE_isobar_binary	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

◆ trace_VLE_isotherm_binary() [1/2]

auto teqp::trace_VLE_isotherm_binary	(	const AbstractModel &	model,
		double	T,
		const Eigen::ArrayXd &	rhovecL0,
		const Eigen::ArrayXd &	rhovecV0,
		const std::optional< TVLEOptions > &	options = std::nullopt )

inline

Definition at line 792 of file VLE.hpp.

◆ trace_VLE_isotherm_binary() [2/2]

template<typename TemplatedModel , typename ... Params, typename = typename std::enable_if<not std::is_base_of<teqp::cppinterface::AbstractModel, TemplatedModel>::value>::type>

auto teqp::trace_VLE_isotherm_binary	(	const TemplatedModel &	model,
		Params &&...	params )

inline

Definition at line 1305 of file VLE.hpp.

Variable Documentation

◆ build_square_matrix

auto teqp::build_square_matrix

inline

Initial value:

= [](const nlohmann::json& j){
        if (j.is_null() || (j.is_array() && j.size() == 0)){
            return Eigen::ArrayXXd(0, 0);
        }
        try{
            const std::valarray<std::valarray<double>> m = j;
            
            Eigen::ArrayXXd mat(m.size(), m.size());
            if (m.size() == 0){
                return mat;
            }
            
            for (auto i = 0U; i < m.size(); ++i){
                auto row = m[i];
                if (row.size() != static_cast<std::size_t>(mat.rows())){
                    throw std::invalid_argument("provided matrix is not square");
                }
                for (auto k = 0U; k < row.size(); ++k){
                    mat(i, k) = row[k];
                }
            }
            return mat;
        }
        catch(const nlohmann::json::exception&){
            throw teqp::InvalidArgument("Unable to convert this kmat to a NxN matrix of doubles:" + j.dump(2));
        }
    }

Definition at line 45 of file json_tools.hpp.

Namespaces

Classes

Concepts

Typedefs

Enumerations

Functions

Variables

Detailed Description

Typedef Documentation

◆ advancedPRaEres_t

◆ AlphaFunctionOptions

◆ ammonia_water_TillnerRoth_t

◆ canonical_cubic_t

◆ CPA_t

◆ DepartureTerms

◆ EOSTerms

◆ EXP6_Kataoka1992_t

◆ idealgas_t

◆ IdealHelmholtzTerms

◆ is_AbstractModel

◆ is_not_AbstractModel

◆ IterationError

◆ LJ126Johnson1993_t

◆ LJ126KolafaNezbeda1994_t

◆ Mie6Pohl2023_t

◆ multifluid_t

◆ multifluidmutant_t

◆ PCSAFT_t

◆ QuantumPR_t

◆ ReducingFunctions

◆ RKPRCismondi2005_t

◆ SAFTVRMie_t

◆ SW_EspindolaHeredia2009_t

◆ twocenterLJF_t

◆ vad

◆ vdWEOS_t

◆ vecs

Enumeration Type Documentation

◆ ADBackends

◆ AdvancedPRaEMixingRules

◆ VLE_return_code

Function Documentation

◆ _build_multifluid_model()

◆ all_same_length()

◆ build_alias_map()

◆ build_alpha_functions()

◆ build_departure_function()

◆ build_duplicated_tuple()

◆ build_duplicated_tuple_impl()

◆ build_LJ126_TholJPCRD2016()

◆ build_multifluid_ecs_mutant()

◆ build_multifluid_JSONstr()

◆ build_multifluid_model()

◆ build_multifluid_mutant()

◆ canonical_PR()

◆ canonical_SRK()

◆ centered_diff()

◆ centered_diff_xy()

◆ collect_component_json()

◆ collect_identifiers()

◆ contiguous_dotproduct()

◆ convert_CoolProp_idealgas()

◆ CoolProp2teqp_alphaig_term_reformatter()

◆ derivrhoi()

◆ derivT()

◆ do_pure_VLE_T()

◆ dpsatdT_pure() [1/2]

◆ dpsatdT_pure() [2/2]

◆ error_if_expr()

◆ extrapolate_from_critical() [1/2]

◆ extrapolate_from_critical() [2/2]

◆ forceeval()

◆ from_json()

◆ get_Brho_critical_extrap() [1/2]

◆ get_Brho_critical_extrap() [2/2]

◆ get_departure_function_matrix()

◆ get_departure_json()

◆ get_dpsat_dTsat_isopleth() [1/2]

◆ get_dpsat_dTsat_isopleth() [2/2]

◆ get_drhovecdp_Tsat() [1/2]