#include <iteration.hpp>

Public Member Functions
	NRIterator (const AlphaModel &alphamodel, const std::vector< char > &vars, const Eigen::Array2d &vals, double T, double rho, const Eigen::Ref< const Eigen::ArrayXd > &z, const std::tuple< bool, bool > &relative_error, const std::vector< std::shared_ptr< StoppingCondition > > stopping_conditions)

std::vector< char >	get_vars () const
	Return the variables that are being used in the iteration.

Eigen::Array2d	get_vals () const
	Return the target values to be obtained.

auto	get_T () const
	Return the current temperature.

auto	get_rho () const
	Return the current molar density.

Eigen::ArrayXd	get_molefrac () const
	Return the current mole fractions.

int	get_step_count () const
	Return the current step counter.

std::string	get_message () const
	Return the current message relaying information about success or failure of the iteration.

auto	get_nonconstant_indices () const
	Get the indices of the nonconstant variables.

void	reset (double T, double rho)

auto	calc_matrices (double T, double rho) const

auto	calc_step (double T, double rho) const

auto	calc_just_step (double T, double rho) const

auto	calc_vals (double T, double rho) const

auto	calc_r (double T, double rho) const

auto	calc_J (double T, double rho) const

auto	calc_maxabsr (double T, double rho) const
	Calculate the maximum absolute value of the values in r.

auto	get_maxabsr () const
	Get the maximum absolute value of residual vector, using the cached value for r.

auto	take_steps (int N, bool apply_stopping=true)

auto	take_steps_logrho (int N)

auto	path_integration (double T, double rho, std::size_t N)

Public Attributes
bool	verbose = false

Detailed Description

A class for doing Newton-Raphson steps to solve for two unknown thermodynamic variables

Definition at line 235 of file iteration.hpp.

Constructor & Destructor Documentation

◆ NRIterator()

teqp::iteration::NRIterator::NRIterator	(	const AlphaModel &	alphamodel,
		const std::vector< char > &	vars,
		const Eigen::Array2d &	vals,
		double	T,
		double	rho,
		const Eigen::Ref< const Eigen::ArrayXd > &	z,
		const std::tuple< bool, bool > &	relative_error,
		const std::vector< std::shared_ptr< StoppingCondition > >	stopping_conditions )

inline

Definition at line 254 of file iteration.hpp.

Member Function Documentation

◆ calc_J()

auto teqp::iteration::NRIterator::calc_J	(	double	T,
		double	rho ) const

inline

Definition at line 309 of file iteration.hpp.

◆ calc_just_step()

auto teqp::iteration::NRIterator::calc_just_step	(	double	T,
		double	rho ) const

inline

Definition at line 296 of file iteration.hpp.

◆ calc_matrices()

auto teqp::iteration::NRIterator::calc_matrices	(	double	T,
		double	rho ) const

inline

Do the calculations needed for the step and return the step and the other data In C++, the copy will be elided (the return value will be moved)

Parameters

T	Temperature
rho	Molar density

Definition at line 288 of file iteration.hpp.

◆ calc_maxabsr()

auto teqp::iteration::NRIterator::calc_maxabsr	(	double	T,
		double	rho ) const

inline

Calculate the maximum absolute value of the values in r.

Definition at line 316 of file iteration.hpp.

◆ calc_r()

auto teqp::iteration::NRIterator::calc_r	(	double	T,
		double	rho ) const

inline

Definition at line 302 of file iteration.hpp.

◆ calc_step()

auto teqp::iteration::NRIterator::calc_step	(	double	T,
		double	rho ) const

inline

Definition at line 292 of file iteration.hpp.

◆ calc_vals()

auto teqp::iteration::NRIterator::calc_vals	(	double	T,
		double	rho ) const

inline

Definition at line 299 of file iteration.hpp.

◆ get_maxabsr()

auto teqp::iteration::NRIterator::get_maxabsr ( ) const

inline

Get the maximum absolute value of residual vector, using the cached value for r.

Definition at line 323 of file iteration.hpp.

◆ get_message()

std::string teqp::iteration::NRIterator::get_message ( ) const

inline

Return the current message relaying information about success or failure of the iteration.

Definition at line 274 of file iteration.hpp.

◆ get_molefrac()

Eigen::ArrayXd teqp::iteration::NRIterator::get_molefrac ( ) const

inline

Return the current mole fractions.

Definition at line 270 of file iteration.hpp.

◆ get_nonconstant_indices()

auto teqp::iteration::NRIterator::get_nonconstant_indices ( ) const

inline

Get the indices of the nonconstant variables.

Definition at line 276 of file iteration.hpp.

◆ get_rho()

auto teqp::iteration::NRIterator::get_rho ( ) const

inline

Return the current molar density.

Definition at line 268 of file iteration.hpp.

◆ get_step_count()

int teqp::iteration::NRIterator::get_step_count ( ) const

inline

Return the current step counter.

Definition at line 272 of file iteration.hpp.

◆ get_T()

auto teqp::iteration::NRIterator::get_T ( ) const

inline

Return the current temperature.

Definition at line 266 of file iteration.hpp.

◆ get_vals()

Eigen::Array2d teqp::iteration::NRIterator::get_vals ( ) const

inline

Return the target values to be obtained.

Definition at line 264 of file iteration.hpp.

◆ get_vars()

std::vector< char > teqp::iteration::NRIterator::get_vars ( ) const

inline

Return the variables that are being used in the iteration.

Definition at line 262 of file iteration.hpp.

◆ path_integration()

auto teqp::iteration::NRIterator::path_integration	(	double	T,
		double	rho,
		std::size_t	N )

inline

Definition at line 467 of file iteration.hpp.

◆ reset()

void teqp::iteration::NRIterator::reset	(	double	T,
		double	rho )

inline

Definition at line 278 of file iteration.hpp.

◆ take_steps()

auto teqp::iteration::NRIterator::take_steps	(	int	N,
		bool	apply_stopping = true )

inline

Take a given number of steps

Parameters

N	The number of steps to take
apply_stopping	True to apply the stopping conditions

Special-case temperature-density inputs, which require only one step

Definition at line 331 of file iteration.hpp.

◆ take_steps_logrho()

auto teqp::iteration::NRIterator::take_steps_logrho ( int N )

inline

Take a given number of steps, with log(rho) as the density variable rather than rho, which helps when rho is VERY small to ensure that you can't have negative density

Parameters

N	The number of steps to take

Definition at line 386 of file iteration.hpp.

Member Data Documentation

◆ verbose

bool teqp::iteration::NRIterator::verbose = false

Definition at line 259 of file iteration.hpp.

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

include/teqp/algorithms/iteration.hpp

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ NRIterator()

Member Function Documentation

◆ calc_J()

◆ calc_just_step()

◆ calc_matrices()

◆ calc_maxabsr()

◆ calc_r()

◆ calc_step()

◆ calc_vals()

◆ get_maxabsr()

◆ get_message()

◆ get_molefrac()

◆ get_nonconstant_indices()

◆ get_rho()

◆ get_step_count()

◆ get_T()

◆ get_vals()

◆ get_vars()

◆ path_integration()

◆ reset()

◆ take_steps()

◆ take_steps_logrho()

Member Data Documentation

◆ verbose