Partition Class Reference

Provide a computational representation of the Partition of a chemical system. More...

#include <Partition.hpp>

Public Member Functions
	Partition ()
	Construct a default Partition instance.
	Partition (const ChemicalSystem &system)
	Construct a Partition instance. More...
auto	setEquilibriumSpecies (const Indices &ispecies) -> void
	Set the equilibrium species of the chemical system.
auto	setEquilibriumSpecies (const std::vector< std::string > &species) -> void
	Set the equilibrium species of the chemical system.
auto	setEquilibriumPhases (const Indices &iphases) -> void
	Set the equilibrium species of the chemical system as the species in given phases.
auto	setEquilibriumPhases (const std::vector< std::string > &phases) -> void
	Set the equilibrium species of the chemical system as the species in given phases.
auto	setKineticSpecies (const Indices &species) -> void
	Set the kinetic species of the chemical system.
auto	setKineticSpecies (const std::vector< std::string > &species) -> void
	Set the kinetic species of the chemical system.
auto	setKineticPhases (const Indices &iphases) -> void
	Set the kinetic species of the chemical system as the species in given phases.
auto	setKineticPhases (const std::vector< std::string > &phases) -> void
	Set the kinetic species of the chemical system as the species in given phases.
auto	setInertSpecies (const Indices &species) -> void
	Set the inert species of the chemical system.
auto	setInertSpecies (const std::vector< std::string > &species) -> void
	Set the inert species of the chemical system.
auto	setInertPhases (const Indices &iphases) -> void
	Set the inert species of the chemical system as the species in given phases.
auto	setInertPhases (const std::vector< std::string > &phases) -> void
	Set the inert species of the chemical system as the species in given phases.
auto	setFluidPhases (const Indices &indices) -> void
	Set the fluid phases of the chemical system.
auto	setFluidPhases (const std::vector< std::string > &names) -> void
	Set the fluid phases of the chemical system.
auto	setSolidPhases (const Indices &indices) -> void
	Set the solid phases of the chemical system.
auto	setSolidPhases (const std::vector< std::string > &names) -> void
	Set the solid phases of the chemical system.
auto	system () const -> const ChemicalSystem &
	Return the chemical system.
auto	numFluidPhases () const -> unsigned
	Return the number of phases in the fluid partition.
auto	numFluidSpecies () const -> unsigned
	Return the number of species in the fluid partition.
auto	numSolidPhases () const -> unsigned
	Return the number of phases in the solid partition.
auto	numSolidSpecies () const -> unsigned
	Return the number of species in the solid partition.
auto	numEquilibriumSpecies () const -> unsigned
	Return the number of species in the equilibrium partition.
auto	numEquilibriumFluidSpecies () const -> unsigned
	Return the number of species in the equilibrium-fluid partition.
auto	numEquilibriumSolidSpecies () const -> unsigned
	Return the number of species in the equilibrium-solid partition.
auto	numKineticSpecies () const -> unsigned
	Return the number of species in the kinetic partition.
auto	numKineticFluidSpecies () const -> unsigned
	Return the number of species in the kinetic-fluid partition.
auto	numKineticSolidSpecies () const -> unsigned
	Return the number of species in the kinetic-solid partition.
auto	numInertSpecies () const -> unsigned
	Return the number of species in the inert partition.
auto	numInertFluidSpecies () const -> unsigned
	Return the number of species in the inert-fluid partition.
auto	numInertSolidSpecies () const -> unsigned
	Return the number of species in the inert-solid partition.
auto	numEquilibriumElements () const -> unsigned
	Return the number of elements in the equilibrium partition.
auto	numEquilibriumFluidElements () const -> unsigned
	Return the number of elements in the equilibrium-fluid partition.
auto	numEquilibriumSolidElements () const -> unsigned
	Return the number of elements in the equilibrium-solid partition.
auto	numKineticElements () const -> unsigned
	Return the number of elements in the kinetic partition.
auto	numKineticFluidElements () const -> unsigned
	Return the number of elements in the kinetic-fluid partition.
auto	numKineticSolidElements () const -> unsigned
	Return the number of elements in the kinetic-solid partition.
auto	numInertElements () const -> unsigned
	Return the number of elements in the inert partition.
auto	numInertFluidElements () const -> unsigned
	Return the number of elements in the inert-fluid partition.
auto	numInertSolidElements () const -> unsigned
	Return the number of elements in the inert-solid partition.
auto	indicesFluidPhases () const -> const Indices &
	Return the indices of the phases in the fluid partition.
auto	indicesFluidSpecies () const -> const Indices &
	Return the indices of the species in the fluid partition.
auto	indicesSolidPhases () const -> const Indices &
	Return the indices of the phases in the solid partition.
auto	indicesSolidSpecies () const -> const Indices &
	Return the indices of the species in the solid partition.
auto	indicesEquilibriumSpecies () const -> const Indices &
	Return the indices of the species in the equilibrium partition.
auto	indicesEquilibriumFluidSpecies () const -> const Indices &
	Return the indices of the species in the equilibrium-fluid partition.
auto	indicesEquilibriumSolidSpecies () const -> const Indices &
	Return the indices of the species in the equilibrium-solid partition.
auto	indicesKineticSpecies () const -> const Indices &
	Return the indices of the species in the kinetic partition.
auto	indicesKineticFluidSpecies () const -> const Indices &
	Return the indices of the species in the kinetic-fluid partition.
auto	indicesKineticSolidSpecies () const -> const Indices &
	Return the indices of the species in the kinetic-solid partition.
auto	indicesInertSpecies () const -> const Indices &
	Return the indices of the species in the inert partition.
auto	indicesInertFluidSpecies () const -> const Indices &
	Return the indices of the species in the inert-fluid partition.
auto	indicesInertSolidSpecies () const -> const Indices &
	Return the indices of the species in the inert-solid partition.
auto	indicesEquilibriumElements () const -> const Indices &
	Return the indices of the elements in the equilibrium partition.
auto	indicesEquilibriumFluidElements () const -> const Indices &
	Return the indices of the elements in the equilibrium-fluid partition.
auto	indicesEquilibriumSolidElements () const -> const Indices &
	Return the indices of the elements in the equilibrium-solid partition.
auto	indicesKineticElements () const -> const Indices &
	Return the indices of the elements in the kinetic partition.
auto	indicesKineticFluidElements () const -> const Indices &
	Return the indices of the elements in the kinetic-fluid partition.
auto	indicesKineticSolidElements () const -> const Indices &
	Return the indices of the elements in the kinetic-solid partition.
auto	indicesInertElements () const -> const Indices &
	Return the indices of the elements in the inert partition.
auto	indicesInertFluidElements () const -> const Indices &
	Return the indices of the elements in the inert-fluid partition.
auto	indicesInertSolidElements () const -> const Indices &
	Return the indices of the elements in the inert-solid partition.
auto	formulaMatrixEquilibriumPartition () const -> MatrixConstRef
	Return the formula matrix of the equilibrium partition.
auto	formulaMatrixEquilibriumFluidPartition () const -> MatrixConstRef
	Return the formula matrix of the equilibrium-fluid partition.
auto	formulaMatrixEquilibriumSolidPartition () const -> MatrixConstRef
	Return the formula matrix of the equilibrium-solid partition.
auto	formulaMatrixKineticPartition () const -> MatrixConstRef
	Return the formula matrix of the kinetic partition.
auto	formulaMatrixKineticFluidPartition () const -> MatrixConstRef
	Return the formula matrix of the kinetic-fluid partition.
auto	formulaMatrixKineticSolidPartition () const -> MatrixConstRef
	Return the formula matrix of the kinetic-solid partition.
auto	formulaMatrixInertPartition () const -> MatrixConstRef
	Return the formula matrix of the inert partition.
auto	formulaMatrixInertFluidPartition () const -> MatrixConstRef
	Return the formula matrix of the inert-fluid partition.
auto	formulaMatrixInertSolidPartition () const -> MatrixConstRef
	Return the formula matrix of the inert-solid partition.

Detailed Description

Provide a computational representation of the Partition of a chemical system.

A chemical system can be partitioned into equilibrium, kinetic and inert species.

The equilibrium species are the species whose composition is governed by chemical equilibrium. In other words, their composition is calculated by the minimization of their Gibbs energy subject to some equilibrium constraints (e.g., mass-balance constraints).

The kinetic species are the species whose composition is governed by chemical kinetics. By solving a system of ordinary differential equations that model the kinetics of a system of reactions, the composition of the kinetic species can be traced with time. The composition of the equilibrium species with time is calculated with chemical equilibrium calculations with equilibrium constraints accounting for the kinetic variation of the molar abundance of the chemical elements in the equilibrium Partition.

The inert species are the species whose composition is invariable.

See also

ChemicalSystem

Constructor & Destructor Documentation

Partition()

Partition

(

const ChemicalSystem &

system

)

Construct a Partition instance.

Parameters

system

The chemical system instance

See also

ChemicalSystem

---

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

• Reaktoro/Core/Partition.hpp
• Reaktoro/Core/Partition.cpp