Reaktoro  v2.0.0
A unified framework for modeling chemically reactive systems
ChemicalSystem Class Reference

The class used to represent a chemical system and its attributes and properties. More...

#include <ChemicalSystem.hpp>

Public Member Functions

 ChemicalSystem ()
 Construct a default uninitialized ChemicalSystem instance.
 
 ChemicalSystem (const Phases &phases)
 Construct a ChemicalSystem instance with given phases.
 
 ChemicalSystem (const Database &database, const Vec< Phase > &phases)
 Construct a ChemicalSystem instance with given database and phases.
 
template<typename... GenericPhases>
 ChemicalSystem (const Database &database, const GenericPhases &... genericPhases)
 Construct a ChemicalSystem instance with given database and one or more generic phases.
 
auto database () const -> const Database &
 Return the database used to construct the chemical system.
 
auto element (Index index) const -> const Element &
 Return the element in the system with given index.
 
auto elements () const -> const ElementList &
 Return the list of elements in the system.
 
auto species (Index index) const -> const Species &
 Return the species in the system with given index.
 
auto species () const -> const SpeciesList &
 Return the list of species in the system.
 
auto phase (Index index) const -> const Phase &
 Return the phase in the system with given index.
 
auto phases () const -> const PhaseList &
 Return the list of phases in the system.
 
auto formulaMatrix () const -> MatrixXdConstRef
 Return the formula matrix of the system. More...
 
auto formulaMatrixElements () const -> MatrixXdConstRef
 Return the top rows of the formula matrix corresponding to elements.
 
auto formulaMatrixCharge () const -> MatrixXdConstRef
 Return the bottom row of the formula matrix corresponding to electric charge.
 

Detailed Description

The class used to represent a chemical system and its attributes and properties.

See also
Species, Phase

Member Function Documentation

◆ formulaMatrix()

auto formulaMatrix ( ) const -> MatrixXdConstRef

Return the formula matrix of the system.

The formula matrix is defined as the matrix whose entry *(j, i)* is given by the coefficient of the *j*th element in the *i*th species. The last row of this matrix contains the electric charge of each species.


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